Caprolactam C5
File : caprolactam_m3_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 29-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.366230467 a.u.
Lowest frequencies: 79.7 167.0 237.5
Thermodynamical energies:
E + zero point is -365.197724000 a.u.
The thermal energy is -365.190227000 a.u.
The enthalpy is -365.189283000 a.u.
The free energy is -365.229494000 a.u.
Standard Gaussian Coordinates
Z x y z
N 0.73511201 -1.22072196 -0.02927100
C 1.39672101 -0.02445800 0.02144900
C 0.62769198 1.16934299 0.57215399
C -0.60896498 1.57246196 -0.25731099
C -1.85915101 0.71499997 -0.01710600
C -1.72229195 -0.77092302 -0.37304300
C -0.62838000 -1.51181805 0.40771601
O 2.55013204 0.07595000 -0.37298200
H 1.34673798 1.98794401 0.59778303
H 0.32685301 0.96606201 1.60785103
H -0.34650901 1.56663406 -1.32157397
H -0.85513401 2.60996795 -0.01065200
H -2.14456391 0.79857701 1.04011798
H -2.69141889 1.13814795 -0.58964998
H -1.52846098 -0.88919300 -1.44525695
H -2.67746091 -1.26764405 -0.16785900
H -0.76248699 -2.58837199 0.28554699
H -0.73503298 -1.30697799 1.48089898
H 1.28688896 -1.97533095 -0.41160300
File : caprolactam_m3_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 3-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.040597055 a.u.
The MP2 energy is -364.295869857 a.u.
The high level energy is -364.410357210 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N 0.73511201 -1.22072196 -0.02927100
C 1.39672101 -0.02445800 0.02144900
...as above
Caprolactam B5
File : caprolactam_m2_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 29-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.360456340 a.u.
Lowest frequencies: 66.6 109.7 260.8
Thermodynamical energies:
E + zero point is -365.191807000 a.u.
The thermal energy is -365.184246000 a.u.
The enthalpy is -365.183302000 a.u.
The free energy is -365.223883000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.53561300 -1.28916097 -0.01828200
C -1.31322706 -0.15978700 -0.01534100
C -0.75614297 1.00486803 0.79635000
C 0.51673400 1.65739000 0.17993100
C 1.32874703 0.76422602 -0.77370900
C 1.86818600 -0.54513001 -0.17600200
C 0.79837602 -1.37764597 0.56607199
O -2.37389803 -0.10579300 -0.61915302
H -0.54239899 0.64946502 1.80912304
H -1.55757499 1.73811102 0.87689698
H 1.15941703 2.01501393 0.99144101
H 0.21105200 2.54443312 -0.38144299
H 0.70566499 0.52452099 -1.64163995
H 2.17148900 1.34401906 -1.16329396
H 2.68398309 -0.33590001 0.52561998
H 2.30080605 -1.14037204 -0.98703498
H 0.74410099 -1.06326103 1.61213303
H 1.08188903 -2.43172002 0.58219999
H -0.87399602 -2.03735900 -0.60660601
File : caprolactam_m2_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 3-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.033907696 a.u.
The MP2 energy is -364.291333052 a.u.
The high level energy is -364.405696760 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.53561300 -1.28916097 -0.01828200
C -1.31322706 -0.15978700 -0.01534100
...as above
Caprolactam TH5
File : caprolactam_m1_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 29-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.360307611 a.u.
Lowest frequencies: 72.3 130.1 244.8
Thermodynamical energies:
E + zero point is -365.191787000 a.u.
The thermal energy is -365.184186000 a.u.
The enthalpy is -365.183242000 a.u.
The free energy is -365.223830000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.79636502 1.15383506 -0.20100200
C -1.39709496 -0.05010100 0.05992200
C -0.54508102 -1.30394900 0.24951500
C 0.76238197 -1.39338899 -0.55032700
C 1.93951297 -0.62788397 0.07277200
C 1.56754804 0.77579498 0.58095199
C 0.61234897 1.53562605 -0.34352699
O -2.61610389 -0.11697700 0.15198800
H -1.21291995 -2.12546706 -0.01401900
H -0.34855899 -1.40933800 1.32373703
H 0.58132499 -1.03559506 -1.56998098
H 1.04050601 -2.44645095 -0.65324700
H 2.35377908 -1.20540702 0.90642500
H 2.74002409 -0.54707801 -0.67081797
H 2.48031402 1.36800206 0.69847101
H 1.11058998 0.71904498 1.57412696
H 0.93977702 1.43248796 -1.38716304
H 0.65758097 2.60119605 -0.10619000
H -1.47672403 1.89100301 -0.32606801
File : caprolactam_m1_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 2-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.034078885 a.u.
The MP2 energy is -364.290034343 a.u.
The high level energy is -364.404610590 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.79636502 1.15383506 -0.20100200
C -1.39709496 -0.05010100 0.05992200
... as above
Caprolactam TC3
File : caprolactam_m6_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 3-Aug-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.343711243 a.u.
Lowest frequencies: 107.7 159.8 256.1
Thermodynamical energies:
E + zero point is -365.175092000 a.u.
The thermal energy is -365.167765000 a.u.
The enthalpy is -365.166821000 a.u.
The free energy is -365.206483000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.21545400 -1.11364901 0.85688603
C -1.15898097 -0.47302201 0.03616600
C -1.38314700 0.99051797 0.36757100
C -0.00788900 1.72331595 0.27072501
C 1.04665506 1.08204401 -0.67257500
C 1.84654605 -0.11339000 -0.09525200
C 1.04372394 -1.40654302 0.14158000
O -1.60563898 -1.00302100 -0.95833600
H -1.80771804 1.11339402 1.36938202
H -2.10004902 1.38858497 -0.35086399
H 0.43381199 1.81572998 1.26942599
H -0.19879299 2.74584603 -0.06584900
H 0.57304001 0.79370099 -1.61789501
H 1.77258098 1.86097300 -0.92514199
H 2.29726505 0.20279799 0.85537601
H 2.68312502 -0.33927500 -0.76633400
H 1.62947798 -2.12513304 0.71974999
H 0.77092201 -1.88528502 -0.79943103
H -0.02182200 -0.56916201 1.69077599
File : caprolactam_m6_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 4-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.017800710 a.u.
The MP2 energy is -364.277297890 a.u.
The high level energy is -364.392602310 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.21545400 -1.11364901 0.85688603
C -1.15898097 -0.47302201 0.03616600
... as above
Caprolactam TC7
File : caprolactam_m5_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 3-Aug-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.344206339 a.u.
Lowest frequencies: 119.2 175.9 222.1
Thermodynamical energies:
E + zero point is -365.175369000 a.u.
The thermal energy is -365.168078000 a.u.
The enthalpy is -365.167133000 a.u.
The free energy is -365.206669000 a.u.
Standard Gaussian Coordinates
Z x y z
N 0.12962000 -1.13591897 0.88552302
C 1.10825598 -0.54730099 0.07181600
C 1.39836597 0.89577299 0.43279901
C 0.24169099 1.73108995 -0.18750100
C -1.20680404 1.24921405 0.08397800
C -1.61681104 -0.09416500 -0.57255799
C -1.15444601 -1.36155701 0.19118300
O 1.51270103 -1.07672596 -0.94138801
H 2.35593009 1.21090901 0.01635500
H 1.42555106 1.03470600 1.51905000
H 0.39436299 1.75952005 -1.27145100
H 0.33806100 2.76125097 0.16892301
H -1.39853501 1.21800900 1.16525400
H -1.87160397 2.02613807 -0.30588600
H -1.21207404 -0.11932700 -1.58941197
H -2.70612693 -0.12852199 -0.67539102
H -1.04967999 -2.20619893 -0.49007899
H -1.88177204 -1.64341998 0.95597100
H -0.02457800 -0.58615500 1.72080302
File : caprolactam_m5_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 3-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.018287097 a.u.
The MP2 energy is -364.278185976 a.u.
The high level energy is -364.393352520 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N 0.12962000 -1.13591897 0.88552302
C 1.10825598 -0.54730099 0.07181600
... as above
Caprolactam m1
File : caprolactam_m7_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 3-Aug-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.334306597 a.u.
Lowest frequencies: 73.4 161.8 231.6
Thermodynamical energies:
E + zero point is -365.165869000 a.u.
The thermal energy is -365.158409000 a.u.
The enthalpy is -365.157465000 a.u.
The free energy is -365.197632000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.79233903 -0.66653001 0.99987203
C -1.22683299 0.26959699 0.03006200
C -0.43892199 1.57969904 -0.00341900
C 1.04409897 1.37039399 0.37355199
C 1.80132496 0.20479800 -0.32933399
C 1.02146995 -1.08501196 -0.69077098
C 0.11071800 -1.68596399 0.39768201
O -2.06568503 -0.01033000 -0.79421902
H -0.89282298 2.30321789 0.68421602
H -0.55796200 1.98819494 -1.00942099
H 1.11395597 1.23681796 1.45856297
H 1.58634496 2.29943204 0.17171600
H 2.23043108 0.58041400 -1.26407003
H 2.65714788 -0.05338200 0.30426899
H 1.74366105 -1.84631205 -1.00473905
H 0.40256399 -0.88721597 -1.57132602
H 0.69313699 -2.11588597 1.21668506
H -0.49246600 -2.48869705 -0.03127100
H -0.28326899 -0.18930900 1.73339903
File : caprolactam_m7_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 4-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.008658006 a.u.
The MP2 energy is -364.267800217 a.u.
The high level energy is -364.383585460 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.79233998 -0.66653001 0.99987203
C -1.22683299 0.26959801 0.03006200
... as above
Caprolactam H5
File : caprolactam_TS6_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 29-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.350464888 a.u.
Lowest frequencies: -240.6 71.0 140.8
Thermodynamical energies:
E + zero point is -365.181863000 a.u.
The thermal energy is -365.174849000 a.u.
The enthalpy is -365.173905000 a.u.
The free energy is -365.213452000 a.u.
Standard Gaussian Coordinates
Z x y z
N 0.63839900 -1.27575696 -0.06704000
C 1.35845196 -0.11528700 -0.01972200
C 0.70805800 1.00294995 0.77880001
C -0.46310800 1.67451096 0.03324200
C -1.67595899 0.82478499 -0.47758299
C -1.80814803 -0.71218598 -0.22037899
C -0.68509901 -1.45036197 0.51810497
O 2.43138194 0.01012900 -0.59099400
H 1.48281097 1.74946797 0.95638901
H 0.38273600 0.63098198 1.75511706
H -0.03235800 2.19306803 -0.82762903
H -0.84467500 2.46136308 0.68982297
H -2.58264494 1.29400897 -0.08864200
H -1.72883201 0.96968800 -1.55852795
H -1.94304800 -1.20752895 -1.18676400
H -2.72884798 -0.90105897 0.34200999
H -0.90535700 -2.52038503 0.50837100
H -0.65747797 -1.15809596 1.57179797
H 1.03266394 -2.00872111 -0.63949603
File : caprolactam_TS6_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.022901632 a.u.
The MP2 energy is -364.278629386 a.u.
The high level energy is -364.393687830 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N 0.63839900 -1.27575696 -0.06704000
C 1.35845196 -0.11528700 -0.01972200
... as above
Caprolactam H1
File : caprolactam_TS1_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 29-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.356442571 a.u.
Lowest frequencies: -93.4 78.2 160.0
Thermodynamical energies:
E + zero point is -365.187893000 a.u.
The thermal energy is -365.180954000 a.u.
The enthalpy is -365.180010000 a.u.
The free energy is -365.219325000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.71346200 1.20934606 -0.18087600
C -1.36374605 0.02653900 0.05233000
C -0.58002299 -1.16881502 0.57829499
C 0.58926398 -1.62839603 -0.30918801
C 1.79233098 -0.64976001 -0.40408900
C 1.68231297 0.60832602 0.46605101
C 0.67949897 1.64543903 -0.03939500
O -2.56628895 -0.05954100 -0.16444300
H -1.31287003 -1.97203302 0.65759599
H -0.23463500 -0.95536399 1.59466195
H 0.19979601 -1.83711100 -1.30984795
H 0.93519902 -2.58966708 0.08149800
H 2.70788503 -1.17967904 -0.12595600
H 1.93435299 -0.33663201 -1.44406104
H 2.65383601 1.11320698 0.48019701
H 1.47034204 0.34627900 1.50662398
H 1.02160394 1.99895597 -1.02063501
H 0.70027101 2.51079988 0.63362402
H -1.34905601 1.91214395 -0.53605098
File : caprolactam_TS1_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 4-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.029523410 a.u.
The MP2 energy is -364.284846083 a.u.
The high level energy is -364.399638160 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.71346200 1.20934606 -0.18087600
C -1.36374605 0.02653900 0.05233000
... as above
Caprolactam H2
File : caprolactam_TS2_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 29-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.357762267 a.u.
Lowest frequencies: -96.0 75.8 246.1
Thermodynamical energies:
E + zero point is -365.189354000 a.u.
The thermal energy is -365.182480000 a.u.
The enthalpy is -365.181536000 a.u.
The free energy is -365.220591000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.71808201 -1.18812394 0.08445200
C -1.40456903 -0.01288100 -0.05493100
C -0.68839198 1.33174706 0.06931200
C 0.77898997 1.42493904 0.50736302
C 1.77560604 0.72484797 -0.42681900
C 1.72620404 -0.82939601 -0.41138399
C 0.66178101 -1.44009805 0.50301498
O -2.60074711 -0.02722800 -0.31452101
H -1.31879997 1.92273605 0.73982400
H -0.80233902 1.79701602 -0.91687399
H 0.89732099 1.06628895 1.53501999
H 1.03404498 2.48932099 0.54131401
H 1.60389805 1.08655596 -1.44600403
H 2.78554702 1.05139005 -0.16230901
H 2.69405389 -1.22192705 -0.08242900
H 1.56712699 -1.21274102 -1.42331600
H 0.81526297 -1.12145495 1.53979397
H 0.78088999 -2.52559209 0.49936500
H -1.32217205 -1.99185097 -0.01871900
File : caprolactam_TS2_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 5-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.031026317 a.u.
The MP2 energy is -364.286045824 a.u.
The high level energy is -364.400881350 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.71808201 -1.18812394 0.08445200
C -1.40456903 -0.01288100 -0.05493100
... as above
Caprolactam t1
File : caprolactam_TS5_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 29-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.350403906 a.u.
Lowest frequencies: -158.0 80.5 140.9
Thermodynamical energies:
E + zero point is -365.182003000 a.u.
The thermal energy is -365.175010000 a.u.
The enthalpy is -365.174066000 a.u.
The free energy is -365.213554000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.73972702 -1.22146702 0.14014100
C -1.36166000 -0.00257200 -0.01440300
C -0.68460703 1.33733594 0.29254699
C 0.81488103 1.66797805 0.06998500
C 1.71544802 0.58227998 -0.51981002
C 1.73994994 -0.69873798 0.32269400
C 0.63958198 -1.68190897 -0.04628800
O -2.56353593 0.01437400 -0.25237799
H -0.93288302 1.49756205 1.34814596
H -1.30150604 2.05283499 -0.25129601
H 1.25095201 1.97321498 1.02702999
H 0.87126601 2.55037093 -0.57387602
H 1.40766299 0.34012699 -1.54500997
H 2.72783589 0.99166900 -0.59660202
H 1.68702400 -0.45111501 1.38934505
H 2.68762112 -1.22608602 0.17275999
H 0.74689698 -2.58821988 0.55731398
H 0.78372502 -1.97994399 -1.09516203
H -1.42377901 -1.95138896 -0.02297000
File : caprolactam_TS5_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.022709549 a.u.
The MP2 energy is -364.277802753 a.u.
The high level energy is -364.392959620 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.73972797 -1.22146702 0.14014100
C -1.36166000 -0.00257100 -0.01440300
... as above
Caprolactam t2
File : caprolactam_TS3_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 29-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.348949268 a.u.
Lowest frequencies: -176.7 83.0 118.5
Thermodynamical energies:
E + zero point is -365.180502000 a.u.
The thermal energy is -365.173475000 a.u.
The enthalpy is -365.172531000 a.u.
The free energy is -365.212155000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.63391298 -1.18080795 -0.21730600
C -1.39154506 -0.04967400 -0.00251500
C -0.78438699 1.34802306 0.01175700
C 0.69358999 1.59036005 0.31784201
C 1.66883600 0.72398698 -0.48815101
C 1.89442098 -0.64218599 0.16191401
C 0.71097600 -1.63724005 0.17681301
O -2.61219501 -0.15226400 0.01532000
H -1.41647398 1.93386304 0.68242300
H -1.00076306 1.72442901 -0.99647701
H 0.88895702 1.44719195 1.38753498
H 0.89012903 2.64854598 0.11786800
H 1.31881201 0.61546201 -1.52114201
H 2.63924193 1.22749698 -0.54305601
H 2.21423101 -0.46326101 1.19360304
H 2.73526597 -1.14168203 -0.32826099
H 0.64985299 -2.09120893 1.17364204
H 0.93496698 -2.45325994 -0.51492202
H -1.27060997 -1.96343005 -0.31858599
File : caprolactam_TS3_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 5-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.021182703 a.u.
The MP2 energy is -364.276266808 a.u.
The high level energy is -364.391543510 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.63391298 -1.18080795 -0.21730600
C -1.39154506 -0.04967400 -0.00251500
... as above
Caprolactam t3
File : caprolactam_TS10_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 3-Aug-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.329935203 a.u.
Lowest frequencies: -233.2 86.8 211.0
Thermodynamical energies:
E + zero point is -365.162688000 a.u.
The thermal energy is -365.155727000 a.u.
The enthalpy is -365.154782000 a.u.
The free energy is -365.193905000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.86247599 1.30512297 0.44813600
C -1.27042794 -0.00816200 0.00536800
C -0.66389400 -1.22115195 0.70081198
C 0.61930001 -1.66739798 -0.03090800
C 1.75056803 -0.63142002 -0.02013100
C 1.39489305 0.74082398 -0.62289000
C 0.57081997 1.67050898 0.27699900
O -2.03998899 -0.13522500 -0.91228199
H 0.59632301 2.67494106 -0.15625399
H 1.06714904 1.73192000 1.25419104
H 0.88759202 0.61194098 -1.58682203
H 2.32542706 1.27365398 -0.84349197
H 2.10570908 -0.48630700 1.00863504
H 2.59638596 -1.04913402 -0.57617199
H 0.35645100 -1.91372001 -1.06529701
H 0.97532099 -2.59369302 0.43063599
H -1.39766705 -2.02965808 0.67397797
H -0.43263200 -0.98966199 1.74587798
H -1.13037300 1.41646099 1.42052305
File : caprolactam_TS10_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 8-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.006493815 a.u.
The MP2 energy is -364.262844802 a.u.
The high level energy is -364.379008570 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.86247599 1.30512297 0.44813600
C -1.27042794 -0.00816200 0.00536800
... as above
Caprolactam t4 (inverted)
File : caprolactam_TS12_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 4-Aug-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.333370552 a.u.
Lowest frequencies: -162.7 132.0 228.6
Thermodynamical energies:
E + zero point is -365.166557000 a.u.
The thermal energy is -365.159642000 a.u.
The enthalpy is -365.158697000 a.u.
The free energy is -365.197507000 a.u.
Standard Gaussian Coordinates
Z x y z
N 0.67076302 -1.14457095 0.55884802
C 1.40319800 -0.01684300 0.03407900
C 0.72141701 1.35009003 -0.10432900
C -0.71700501 1.51694298 0.39717999
C -1.77184498 0.68919802 -0.35563099
C -1.80340600 -0.80058402 0.00664800
C -0.49842700 -1.56708801 -0.23892701
O 2.55032611 -0.14632399 -0.30756399
H -0.66196001 -2.62839699 -0.02911300
H -0.21206400 -1.50918996 -1.29441404
H -2.07516503 -0.90794402 1.06571603
H -2.60181808 -1.29356503 -0.56111002
H -1.61046398 0.80169803 -1.43596005
H -2.76097894 1.11315703 -0.15295500
H -0.77275503 1.29705799 1.47066104
H -0.97114497 2.57748795 0.29948601
H 1.38510799 2.06253195 0.39706501
H 0.77881902 1.60933304 -1.16850901
H 0.40088099 -0.96988499 1.52358305
File : caprolactam_TS12_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 8-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.009943129 a.u.
The MP2 energy is -364.265191317 a.u.
The high level energy is -364.381624630 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N 0.67076302 -1.14457095 0.55884802
C 1.40319800 -0.01684200 0.03407900
... as above
Caprolactam t5
File : caprolactam_TS11_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 3-Aug-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.329497346 a.u.
Lowest frequencies: -180.7 120.3 196.4
Thermodynamical energies:
E + zero point is -365.162559000 a.u.
The thermal energy is -365.155527000 a.u.
The enthalpy is -365.154583000 a.u.
The free energy is -365.193707000 a.u.
Standard Gaussian Coordinates
Z x y z
N 0.60248202 -1.20429003 0.47044700
C 1.40436804 -0.05839800 0.10056300
C 0.77891898 1.33408797 0.13339500
C -0.65426099 1.51041901 -0.40457800
C -1.72666097 0.71553701 0.35709000
C -1.86839199 -0.76016599 -0.06436700
C -0.54661298 -1.46514904 -0.41413701
O 2.56164289 -0.20603900 -0.19875300
H -0.71181703 -2.54662991 -0.43945500
H -0.23135500 -1.19455600 -1.42608905
H -2.37530804 -1.30927396 0.73738402
H -2.52359104 -0.83418500 -0.94055003
H -2.69822502 1.20332301 0.23288500
H -1.50422895 0.77515501 1.42939997
H -0.88658398 2.57725501 -0.33059099
H -0.68856198 1.27198994 -1.47377396
H 0.78442699 1.63188398 1.19241405
H 1.46940506 2.00588989 -0.38073301
H 0.33116600 -1.16049600 1.44820595
File : caprolactam_TS11_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 8-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.005958961 a.u.
The MP2 energy is -364.261572553 a.u.
The high level energy is -364.378030090 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N 0.60248202 -1.20429003 0.47044700
C 1.40436804 -0.05839800 0.10056300
... as above
Caprolactam t6 (inverted)
File : caprolactam_TS13_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 4-Aug-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.327939017 a.u.
Lowest frequencies: -255.6 82.2 145.8
Thermodynamical energies:
E + zero point is -365.160932000 a.u.
The thermal energy is -365.153763000 a.u.
The enthalpy is -365.152819000 a.u.
The free energy is -365.192499000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.77998102 1.37404704 0.21292201
C -1.31951904 0.04566800 0.02205400
C -0.62939501 -1.11601102 0.72942501
C 0.57917398 -1.71398699 -0.02469000
C 1.60957003 -0.69343501 -0.55290800
C 1.71631801 0.61804998 0.24420699
C 0.62813199 1.64485002 -0.12492300
O -2.31703997 -0.11749800 -0.63385701
H 0.86627799 2.60757208 0.33386800
H 0.67682499 1.80367303 -1.20883095
H 1.72653794 0.42715001 1.32396495
H 2.67730403 1.09052396 0.01088800
H 1.36595094 -0.43420699 -1.59018695
H 2.58829188 -1.18089294 -0.59221900
H 1.06953394 -2.41004300 0.66302800
H 0.21012101 -2.31735301 -0.85869199
H -0.30291599 -0.77115500 1.71496701
H -1.37756896 -1.89753699 0.87653399
H -1.00984704 1.69311202 1.14809406
File : caprolactam_TS13_ccsdt_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 9-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.003799159 a.u.
The MP2 energy is -364.259561445 a.u.
The high level energy is -364.375937290 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.77998197 1.37404704 0.21292201
C -1.31951904 0.04566700 0.02205400
... as above
Caprolactam t7 (inverted)
File : caprolactam_TS17_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-Sep-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight, CalcFC, TS, NoEigenTest) Freq(NoRaman)
Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.331410875 a.u.
Lowest frequencies: -182.4 85.6 216.8
Thermodynamical energies:
E + zero point is -365.163147000 a.u.
The thermal energy is -365.156299000 a.u.
The enthalpy is -365.155354000 a.u.
The free energy is -365.194283000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.71684003 -0.67224300 1.00130105
C -1.22318196 0.25996101 0.07318700
C -0.49696901 1.59559095 0.03481400
C 1.05920196 1.48835301 0.14561801
C 1.80860305 0.12920700 -0.12962601
C 1.04141903 -1.08065403 -0.70650399
C 0.06334100 -1.72056496 0.29901701
O -2.08582401 -0.04089400 -0.72114301
H -0.87033999 2.22655010 0.84964001
H -0.80073601 2.07959509 -0.89397401
H 1.35486698 1.81785095 1.14546299
H 1.46799505 2.24168396 -0.53166002
H 2.63683295 0.34815800 -0.80855900
H 2.28354406 -0.19375400 0.80440801
H 1.76898301 -1.83309305 -1.02882195
H 0.49253500 -0.78451300 -1.60636604
H 0.59908402 -2.29295206 1.06032503
H -0.62905198 -2.39731789 -0.20293599
H -0.11372200 -0.21071000 1.67348599
File : caprolactam_TS17_ccsdt_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 18-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.005201743 a.u.
The MP2 energy is -364.264383051 a.u.
The high level energy is -364.380284840 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.71683902 -0.67224401 1.00130105
C -1.22318196 0.25995901 0.07318700
... as above
Caprolactam t8
File : caprolactam_TS18_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-Sep-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight, TS, CalcFC, NoEigenTest) Freq(NoRaman)
Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.330280376 a.u.
Lowest frequencies: -186.8 93.7 178.4
Thermodynamical energies:
E + zero point is -365.161833000 a.u.
The thermal energy is -365.154967000 a.u.
The enthalpy is -365.154023000 a.u.
The free energy is -365.192963000 a.u.
Standard Gaussian Coordinates
Z x y z
N 0.04445300 -1.11416996 0.92791402
C -0.90135700 -0.81749701 -0.06141300
C -1.65929306 0.46952099 0.20978300
C -0.58522201 1.56820095 0.44175801
C 0.63489503 1.49815702 -0.50923401
C 1.67039394 0.30928200 -0.44786099
C 1.43882501 -0.93041301 0.47676900
O -0.94385999 -1.41599095 -1.11441302
H -2.31036901 0.38244700 1.08617198
H -2.28405404 0.68961602 -0.65687299
H -0.25002199 1.54934597 1.48464894
H -1.05599701 2.54613709 0.30101001
H 0.24646300 1.54207504 -1.53157306
H 1.19429004 2.42715907 -0.36900201
H 2.64747000 0.72311598 -0.18339001
H 1.77623701 -0.06316900 -1.46802497
H 2.04313588 -0.85512102 1.38299406
H 1.76488304 -1.82926095 -0.04809500
H -0.12178000 -0.56872898 1.76322806
File : caprolactam_TS18_ccsdt_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 20-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.003570011 a.u.
The MP2 energy is -364.263138702 a.u.
The high level energy is -364.378927260 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N 0.04445400 -1.11416996 0.92791402
C -0.90135598 -0.81749803 -0.06141300
... as above
Caprolactam t9
File : caprolactam_TS8_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 29-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.328335548 a.u.
Lowest frequencies: -283.4 50.6 248.0
Thermodynamical energies:
E + zero point is -365.161706000 a.u.
The thermal energy is -365.154559000 a.u.
The enthalpy is -365.153615000 a.u.
The free energy is -365.193395000 a.u.
Standard Gaussian Coordinates
Z x y z
N 0.80725402 1.02925098 0.71165502
C 1.31723106 -0.10221700 -0.02664200
C 0.52206302 -1.41588998 -0.02892100
C -0.88569403 -1.35993898 0.56668198
C -1.86876297 -0.50015998 -0.24724700
C -1.26880205 0.82101899 -0.75485802
C -0.48437601 1.62609303 0.28814900
O 2.37851906 -0.03757400 -0.59156698
H 1.14037204 -2.12825489 0.53045702
H 0.51208198 -1.78681302 -1.05902398
H -0.82479900 -0.97938800 1.59192395
H -1.27900195 -2.37781191 0.65139502
H -2.22854900 -1.07265198 -1.10950005
H -2.75013590 -0.29087901 0.36908901
H -2.07134199 1.45880997 -1.13878405
H -0.61482698 0.63060999 -1.61471903
H -1.10549903 1.78802204 1.17567098
H -0.27130899 2.61453390 -0.13258100
H 0.82411599 0.82622099 1.70405197
File : caprolactam_TS8_ccsdt_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 7-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.004625604 a.u.
The MP2 energy is -364.261275764 a.u.
The high level energy is -364.377403870 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N 0.80725402 1.02925098 0.71165502
C 1.31723106 -0.10221700 -0.02664200
... as above
Caprolactam h1 (inverted)
File : caprolactam_HT1_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 7-Aug-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, Saddle=2, NoEigenTest, Newton, Tight)
Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.347643070 a.u.
Lowest frequencies: -146.8 -130.2 85.4
Thermodynamical energies:
E + zero point is -365.179412000 a.u.
The thermal energy is -365.173091000 a.u.
The enthalpy is -365.172147000 a.u.
The free energy is -365.210245000 a.u.
Standard Gaussian Coordinates
Z x y z
N 0.62480402 -1.19500899 -0.17921700
C 1.37125599 -0.05686600 -0.00274000
C 0.77099699 1.32178295 0.27625901
C -0.73377597 1.65088904 0.15887800
C -1.61074996 0.65319902 -0.60537899
C -1.85622299 -0.61561602 0.21626800
C -0.71153998 -1.64694798 0.22808200
H 1.25158703 -1.96192205 -0.39236900
O 2.58722997 -0.12546299 -0.14274900
H 1.33550894 1.95558202 -0.41175199
H 1.14055502 1.59863603 1.26871002
H -0.81535900 2.63425994 -0.31332499
H -1.16468704 1.76795006 1.15936100
H -2.57669306 1.12736106 -0.80587101
H -1.17576396 0.41105300 -1.58102500
H -2.75021195 -1.13015795 -0.14790900
H -2.08385611 -0.31173199 1.24328399
H -0.95714802 -2.45025492 -0.47177601
H -0.65518099 -2.11064696 1.22097504
File : caprolactam_HT1_ccsdt_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 9-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.019468742 a.u.
The MP2 energy is -364.274455088 a.u.
The high level energy is -364.389679020 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N 0.62480402 -1.19500899 -0.17921700
C 1.37125599 -0.05686600 -0.00274000
... as above
Caprolactam h2
File : caprolactam_HT5_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 8-Aug-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, Saddle=2, NoEigenTest, Newton, Tight)
Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.343758422 a.u.
Lowest frequencies: -265.0 -59.5 112.8
Thermodynamical energies:
E + zero point is -365.175611000 a.u.
The thermal energy is -365.169247000 a.u.
The enthalpy is -365.168303000 a.u.
The free energy is -365.206314000 a.u.
Standard Gaussian Coordinates
Z x y z
N 0.87204897 -1.16029596 0.28259599
C 1.38317204 0.06420700 -0.04096800
C 0.60002798 1.35173094 0.23724900
C -0.94999599 1.56515205 0.20059399
C -1.97756803 0.46146199 -0.19768301
C -1.46299505 -0.93220502 -0.56693703
C -0.52571201 -1.52646804 0.48943099
O 2.53140593 0.15986399 -0.45522201
H 1.06830704 2.06540608 -0.44036701
H 0.95773703 1.63843906 1.23337102
H -1.11283100 2.41186905 -0.46948001
H -1.24105501 1.93247402 1.18714201
H -2.67355990 0.33542499 0.63862401
H -2.58559608 0.83147597 -1.02844906
H -0.94237399 -0.92488402 -1.53035295
H -2.33179092 -1.58816695 -0.68829697
H -0.55958700 -2.61702895 0.45547599
H -0.85822701 -1.23750699 1.49468398
H 1.52181304 -1.90761495 0.08113400
File : caprolactam_HT5_ccsdt_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 10-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.015558572 a.u.
The MP2 energy is -364.270343604 a.u.
The high level energy is -364.385792500 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N 0.87204897 -1.16029596 0.28259599
C 1.38317204 0.06420700 -0.04096800
... as above
Caprolactam h3
File : caprolactam_HT2_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 7-Aug-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, Saddle=2, NoEigenTest, Newton, Tight)
Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -365.341656770 a.u.
Lowest frequencies: -284.7 -102.5 82.9
Thermodynamical energies:
E + zero point is -365.173260000 a.u.
The thermal energy is -365.166890000 a.u.
The enthalpy is -365.165946000 a.u.
The free energy is -365.204193000 a.u.
Standard Gaussian Coordinates
Z x y z
N -0.72877002 1.13480699 -0.26968801
C -1.41990304 0.00061700 0.07046300
C -0.65610403 -1.28231704 0.33286801
C 0.60481203 -1.47788501 -0.51657701
C 1.84070694 -0.81884801 0.09203100
C 1.86674798 0.73028702 0.21845999
C 0.63057601 1.65072203 -0.03016700
H -1.38535500 1.88262796 -0.46054000
O -2.64475012 0.01614700 0.08065900
H -0.40239099 -1.32655001 1.39999199
H -1.38065398 -2.07874799 0.15798800
H 0.80558300 -2.55079103 -0.59871399
H 0.42745399 -1.11996400 -1.53640199
H 2.72115493 -1.12295401 -0.48160401
H 1.97655499 -1.25056505 1.08964205
H 2.23635793 0.96602899 1.21886206
H 2.63700891 1.10184705 -0.46098101
H 0.57129699 2.34370995 0.81735498
H 0.85136098 2.26708007 -0.90552002
File : caprolactam_HT2_ccsdt_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 9-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -363.013251225 a.u.
The MP2 energy is -364.267706549 a.u.
The high level energy is -364.383235810 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
N -0.72877002 1.13480699 -0.26968801
C -1.41990304 0.00061700 0.07046300
... as above
Cycloheptene C5
File : C5ene_UFG_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-May-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, Tight, MaxCycle=30) Int=UltraFine Fre
q(NoRaman)
------
The E(RB3LYP) energy is -274.030922703 a.u.
Lowest frequencies: 96.4 202.0 315.7
Thermodynamical energies:
E + zero point is -273.856664000 a.u.
The thermal energy is -273.849933000 a.u.
The enthalpy is -273.848989000 a.u.
The free energy is -273.887129000 a.u.
Standard Gaussian Coordinates
Z x y z
C 0.66774601 1.54471099 -0.15215600
C -0.66772801 1.54471898 -0.15215600
C -1.56776702 0.42886099 0.32747599
C -1.30056596 -0.95826000 -0.28541699
C -0.00000900 -1.63562202 0.16746099
C 1.30055499 -0.95827502 -0.28541699
C 1.56777203 0.42884299 0.32747599
H 1.16866696 2.43856692 -0.51635498
H -1.16863799 2.43858099 -0.51635498
H -2.60568309 0.70574802 0.12058600
H -1.49512506 0.34759799 1.42210495
H -1.30888700 -0.87451100 -1.37873995
H -2.13781190 -1.61327302 -0.01830200
H -0.00001000 -1.71187699 1.26357198
H -0.00001500 -2.66617799 -0.20576601
H 1.30887604 -0.87452602 -1.37873995
H 2.13779306 -1.61329699 -0.01830300
H 2.60569096 0.70571703 0.12058700
H 1.49512899 0.34758100 1.42210495
File : C5ene_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 19-May-2010
------
# CCSD(T)/6-311+G(d,p) Test
------
The E(RHF) energy is -272.110966362 a.u.
The MP2 energy is -273.142750522 a.u.
The high level energy is -273.260413510 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
C 0.66775697 1.54470694 -0.15215600
C -0.66771698 1.54472399 -0.15215600
... as above
Cycloheptene B5
File : B5ene_UFG_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-May-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, Tight, MaxCycle=30) Int=UltraFine Fre
q(NoRaman)
------
The E(RB3LYP) energy is -274.023369991 a.u.
Lowest frequencies: 68.3 252.3 270.5
Thermodynamical energies:
E + zero point is -273.848996000 a.u.
The thermal energy is -273.842262000 a.u.
The enthalpy is -273.841318000 a.u.
The free energy is -273.879601000 a.u.
Standard Gaussian Coordinates
Z x y z
C -0.66828501 -1.42836702 -0.37212899
C 0.66825801 -1.42838001 -0.37212700
C 1.45403695 -0.48215100 0.50532299
C 1.31079805 1.01919603 0.11367300
C 0.00001400 1.39662397 -0.59787297
C -1.31077504 1.01922297 0.11367800
C -1.45404994 -0.48212400 0.50531799
H -1.20998895 -2.11072993 -1.02117503
H 1.20995200 -2.11075306 -1.02117002
H 2.51261306 -0.75357002 0.50738400
H 1.10969496 -0.60682303 1.53932595
H 2.13608503 1.29611897 -0.55096698
H 1.43288803 1.62628102 1.01781201
H 0.00002400 2.47867489 -0.77066100
H 0.00000700 0.93452603 -1.58929205
H -2.13605905 1.29617095 -0.55095500
H -1.43284500 1.62630403 1.01782298
H -2.51263189 -0.75352001 0.50736803
H -1.10971999 -0.60680997 1.53932297
File : B5ene_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 19-May-2010
------
# CCSD(T)/6-311+G(d,p) Test
------
The E(RHF) energy is -272.101723035 a.u.
The MP2 energy is -273.137179447 a.u.
The high level energy is -273.254240860 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
C -0.66828501 -1.42836702 -0.37212899
C 0.66825801 -1.42838001 -0.37212700
... as above
Cycloheptene TH5
File : TB5ene_UFG_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-May-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, Tight, MaxCycle=30) Int=UltraFine Fre
q(NoRaman)
------
The E(RB3LYP) energy is -274.028671008 a.u.
Lowest frequencies: 109.6 233.1 261.8
Thermodynamical energies:
E + zero point is -273.854332000 a.u.
The thermal energy is -273.847616000 a.u.
The enthalpy is -273.846671000 a.u.
The free energy is -273.884677000 a.u.
Standard Gaussian Coordinates
Z x y z
C -1.54768598 -0.65006602 0.15457501
C -1.54768598 0.65006602 -0.15457501
C -0.35493201 1.56602895 -0.31890199
C 0.86779302 1.18473101 0.53253102
C 1.69168198 0.00000000 0.00000000
C 0.86779302 -1.18473101 -0.53253102
C -0.35493100 -1.56603003 0.31890199
H -2.51695299 -1.12844896 0.27927899
H -2.51695395 1.12844801 -0.27927899
H -0.67380297 2.57676291 -0.04174800
H -0.07202000 1.63591802 -1.37919700
H 0.51684701 0.96409702 1.54652798
H 1.52808702 2.05390596 0.62395000
H 2.35174108 0.34811699 -0.80327302
H 2.35174108 -0.34811601 0.80327302
H 1.52808702 -2.05390596 -0.62395000
H 0.51684701 -0.96409702 -1.54652798
H -0.07201900 -1.63591802 1.37919700
H -0.67380202 -2.57676291 0.04174800
File : TB5ene_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 20-May-2010
------
# CCSD(T)/6-311+G(d,p) Test
------
The E(RHF) energy is -272.108897340 a.u.
The MP2 energy is -273.141260321 a.u.
The high level energy is -273.258862570 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
C -1.54768705 0.65006602 -0.15457501
C -1.54768598 -0.65006697 0.15457501
... as above
Cycloheptene DH2
File : TB1ene_UFG_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-May-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, Tight, MaxCycle=30) Freq(NoRaman) Int
=UltraFine
------
The E(RB3LYP) energy is -274.025871092 a.u.
Lowest frequencies: 95.9 184.4 271.6
Thermodynamical energies:
E + zero point is -273.851453000 a.u.
The thermal energy is -273.844676000 a.u.
The enthalpy is -273.843732000 a.u.
The free energy is -273.881987000 a.u.
Standard Gaussian Coordinates
Z x y z
C -0.00600000 1.62487698 -0.12744600
C 1.21528399 1.10496402 -0.27849600
C 1.70329905 -0.27896699 0.07208700
C 0.64637399 -1.32289898 0.47905999
C -0.54555202 -1.37640595 -0.49172401
C -1.66859198 -0.35614201 -0.19175300
C -1.20752597 0.94643497 0.49503899
H -0.15274200 2.64939904 -0.46098599
H 1.97522902 1.74435794 -0.72486901
H 2.46809697 -0.19776200 0.85715902
H 2.24212408 -0.66394597 -0.80515802
H 0.29746199 -1.13799703 1.50020599
H 1.13928604 -2.30014610 0.50680703
H -0.16733600 -1.21634996 -1.50726199
H -0.98092002 -2.38076711 -0.49000999
H -2.42060494 -0.82072002 0.45634300
H -2.18337393 -0.11103700 -1.12669206
H -0.99298698 0.73742700 1.54906702
H -2.04795504 1.64636803 0.50479198
File : TB1ene_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 19-May-2010
------
# CCSD(T)/6-311+G(d,p) Test
------
The E(RHF) energy is -272.105773480 a.u.
The MP2 energy is -273.138040635 a.u.
The high level energy is -273.255761010 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
C -0.00600000 1.62487805 -0.12744600
C 1.21528494 1.10496402 -0.27849600
Cycloheptene TB6
File : TB6ene_UFG_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-May-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Tight, MaxCycle=30)
Int=UltraFine Freq(NoRaman)
------
The E(RB3LYP) energy is -274.023013966 a.u.
Lowest frequencies: -94.2 214.3 268.0
Thermodynamical energies:
E + zero point is -273.848890000 a.u.
The thermal energy is -273.842889000 a.u.
The enthalpy is -273.841945000 a.u.
The free energy is -273.878389000 a.u.
Standard Gaussian Coordinates
Z x y z
C 0.15782800 -1.58142495 -0.28622401
C -1.09847403 -1.14150906 -0.39319700
C -1.62803304 0.05597700 0.36796701
C -0.80570900 1.38479495 0.23764500
C 0.47435099 1.31157804 -0.61053300
C 1.61837399 0.48429999 0.00298000
C 1.17260003 -0.88078701 0.58247697
H 0.47334000 -2.44943595 -0.85869497
H -1.79092002 -1.66672599 -1.04556704
H -1.69307899 -0.21565101 1.42945302
H -2.65752506 0.24444400 0.05441500
H -0.55032903 1.74718595 1.23948205
H -1.45365095 2.15067410 -0.19894800
H 0.22348800 0.90582401 -1.59493601
H 0.83700401 2.33023691 -0.78630298
H 2.10084796 1.05663705 0.80376703
H 2.38283992 0.32499200 -0.76544797
H 0.73240399 -0.71267998 1.57332897
H 2.04994988 -1.51307404 0.74277002
File : TB6ene_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 20-May-2010
------
# CCSD(T)/6-311+G(d,p) Test
------
The E(RHF) energy is -272.101699836 a.u.
The MP2 energy is -273.136598371 a.u.
The high level energy is -273.253795220 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
C 0.15782800 -1.58142495 -0.28622499
C -1.09847403 -1.14150906 -0.39319700
... as above
Cycloheptene H5
File : IIene_UFG_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-May-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Tight, MaxCycle=30)
Int=UltraFine Freq(NoRaman)
------
The E(RB3LYP) energy is -274.013278960 a.u.
Lowest frequencies: -247.7 129.7 281.7
Thermodynamical energies:
E + zero point is -273.838888000 a.u.
The thermal energy is -273.832760000 a.u.
The enthalpy is -273.831816000 a.u.
The free energy is -273.868739000 a.u.
Standard Gaussian Coordinates
Z x y z
C 0.66690701 -1.47796202 -0.35225400
C -0.66690701 -1.47796202 -0.35225400
C -1.44438100 -0.50143403 0.49309599
C -1.38449597 0.94793898 -0.02992800
C 0.00000000 1.63119996 -0.30441099
C 1.38449597 0.94793898 -0.02992800
C 1.44438100 -0.50143403 0.49309599
H 1.21507800 -2.17476892 -0.98037499
H -1.21507800 -2.17476892 -0.98037499
H -1.07140994 -0.53385699 1.52418995
H -2.49671412 -0.79643500 0.54313600
H -1.94177997 1.57055104 0.67771101
H -1.95747602 0.97910202 -0.96191198
H 0.00000000 1.92560303 -1.35626304
H 0.00000000 2.57550192 0.24626601
H 1.94177997 1.57055104 0.67771101
H 1.95747602 0.97910100 -0.96191299
H 1.07140994 -0.53385699 1.52419102
H 2.49671412 -0.79643500 0.54313600
File : IIene_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 19-May-2010
------
# CCSD(T)/6-311+G(d,p) Test
------
The E(RHF) energy is -272.091338855 a.u.
The MP2 energy is -273.124614844 a.u.
The high level energy is -273.242585390 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
C 0.66690803 -1.47796202 -0.35225400
C -0.66690600 -1.47796297 -0.35225499
... as above
Cycloheptene H2
File : IVene_UFG_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-May-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Tight, MaxCycle=30)
Int=UltraFine Freq(NoRaman)
------
The E(RB3LYP) energy is -274.025536391 a.u.
Lowest frequencies: -89.8 197.0 279.3
Thermodynamical energies:
E + zero point is -273.851268000 a.u.
The thermal energy is -273.845257000 a.u.
The enthalpy is -273.844313000 a.u.
The free energy is -273.880831000 a.u.
Standard Gaussian Coordinates
Z x y z
C 0.14466301 1.64438605 -0.05224100
C 1.30820298 1.02325702 -0.26258400
C 1.65790498 -0.42561999 -0.04465200
C 0.55931199 -1.33875406 0.51982301
C -0.70001501 -1.41696203 -0.35635599
C -1.65476704 -0.18923500 -0.30299801
C -1.14195800 1.04000103 0.46993399
H 0.10950600 2.70901799 -0.27178299
H 2.12991095 1.62706399 -0.64468998
H 2.53854299 -0.47044799 0.61080301
H 2.00080800 -0.84115797 -1.00378299
H 0.30126899 -1.03034699 1.53814101
H 0.97975498 -2.34611297 0.61266899
H -0.38071901 -1.58644605 -1.39070702
H -1.26528299 -2.31044793 -0.07301200
H -2.60465097 -0.49063399 0.15170699
H -1.89619005 0.12364300 -1.32358098
H -1.02993202 0.78793800 1.53103006
H -1.92307997 1.80549502 0.43764001
File : IVene_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 19-May-2010
------
# CCSD(T)/6-311+G(d,p) Test
------
The E(RHF) energy is -272.105400485 a.u.
The MP2 energy is -273.136898562 a.u.
The high level energy is -273.254784890 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
C 0.14466199 1.64438605 -0.05224100
C 1.30820298 1.02325797 -0.26258400
... as above
Cycloheptene t1 (inverted)
File : IIIene_UFG_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-May-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Tight, MaxCycle=30)
Int=UltraFine Freq(NoRaman)
------
The E(RB3LYP) energy is -274.022587483 a.u.
Lowest frequencies: -156.8 144.5 259.1
Thermodynamical energies:
E + zero point is -273.848432000 a.u.
The thermal energy is -273.842315000 a.u.
The enthalpy is -273.841371000 a.u.
The free energy is -273.878240000 a.u.
Standard Gaussian Coordinates
Z x y z
C 1.09326196 1.26092303 -0.15430699
C -0.19243200 1.62134302 -0.08729100
C -1.46189702 0.86581099 0.24182700
C -1.59215605 -0.66593200 -0.00107000
C -0.35200900 -1.42650998 -0.48402500
C 0.86894298 -1.25179195 0.43129700
C 1.75859201 -0.07663600 0.01964100
H 1.79400396 2.06153703 -0.38809699
H -0.38208601 2.68097305 -0.25370499
H -2.26655602 1.36536396 -0.30783600
H -1.68866706 1.07776105 1.29526305
H -2.39947701 -0.83539498 -0.72087401
H -1.92710400 -1.13481605 0.93064302
H -0.62050098 -2.48663712 -0.54782301
H -0.09007300 -1.11839497 -1.50316596
H 1.47991395 -2.16046405 0.42015001
H 0.53469199 -1.12329495 1.46823597
H 2.25344992 -0.32819399 -0.93035901
H 2.57858896 0.03831500 0.74114400
File : IIIene_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 3-Jun-2010
------
# CCSD(T)/6-311+G(d,p) Test
------
The E(RHF) energy is -272.101962031 a.u.
The MP2 energy is -273.132597409 a.u.
The high level energy is -273.250644430 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
C 1.09326398 1.26092196 -0.15430699
C -0.19243000 1.62134302 -0.08729100
... as above
Cycloheptene h2 (mirrored)
File : II=ene_Dist2+TS_b3lyp_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 4-Jun-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, Saddle=2, NoEigenTest, Newton) Freq(N
oRaman) IOp(1/8=10) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -274.008063163 a.u.
Lowest frequencies: -275.0 -128.5 221.9
Thermodynamical energies:
E + zero point is -273.834040000 a.u.
The thermal energy is -273.828483000 a.u.
The enthalpy is -273.827539000 a.u.
The free energy is -273.863330000 a.u.
Standard Gaussian Coordinates
Z x y z
C 1.59186196 -0.43974701 -0.33122301
C 0.80001599 -1.48668897 -0.10297200
C -0.55208898 -1.39944506 0.55912203
C -1.51881504 -0.57351297 -0.30482900
C -1.37855303 0.96339202 -0.19812800
C -0.02267200 1.66594696 0.15441200
C 1.38260102 0.97279501 0.15967000
H 2.53066993 -0.61401498 -0.85211498
H 1.11225998 -2.46146703 -0.46921000
H -0.46929100 -0.95767099 1.56082904
H -0.95661300 -2.40531898 0.70119900
H -2.55284190 -0.82636499 -0.04561000
H -1.38166904 -0.88699800 -1.34428298
H -1.74464798 1.38338697 -1.13956904
H -2.09345007 1.30224001 0.55823398
H -0.14346901 2.10688400 1.14704704
H 0.05491400 2.52268505 -0.51956600
H 1.76698005 1.00153506 1.18871403
H 2.06306100 1.61866605 -0.40198100
File : H3=ene_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 6-Jun-2010
------
# CCSD(T)/6-311+G(d,p) Test
------
The E(RHF) energy is -272.085790912 a.u.
The MP2 energy is -273.117503935 a.u.
The high level energy is -273.236031850 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
C 1.59186006 -0.43975201 -0.33122301
C 0.80001098 -1.48669195 -0.10297200
... as above
Caprolactone C5
File : CaproFinal_C7Dist1+_b3lyp_6311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 27-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -385.228848282 a.u.
Lowest frequencies: 87.1 174.7 242.7
Thermodynamical energies:
E + zero point is -385.072966000 a.u.
The thermal energy is -385.065720000 a.u.
The enthalpy is -385.064775000 a.u.
The free energy is -385.104517000 a.u.
Standard Gaussian Coordinates
Z x y z
O 0.77556300 -1.24112999 -0.07266300
C 1.37614703 -0.02495400 0.00925900
C 0.59668797 1.13658094 0.60474402
C -0.62731397 1.56510496 -0.23279500
C -1.86466300 0.68047202 -0.04298100
C -1.65514195 -0.80014598 -0.38087201
C -0.55635500 -1.48880696 0.42446101
O 2.49744296 0.08899600 -0.41283101
H 1.31110001 1.95642102 0.67211097
H 0.28167501 0.89275098 1.62609601
H -0.34448299 1.60069704 -1.29087198
H -0.88473201 2.59037995 0.04891700
H -2.19816589 0.76039499 0.99993300
H -2.68237710 1.07457101 -0.65502900
H -1.43023503 -0.92761499 -1.44577503
H -2.58915210 -1.34187198 -0.19395401
H -0.65186298 -2.57149696 0.34473699
H -0.61199498 -1.22666502 1.48688805
File : caprolactone_min4_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 8-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -382.866087330 a.u.
The MP2 energy is -384.137128941 a.u.
The high level energy is -384.246987650 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
O 0.77556300 -1.24112999 -0.07266300
C 1.37614703 -0.02495400 0.00925900
... as above
Caprolactone B5
File : CaproFinal_C1Dist1+_b3lyp_6311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 27-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -385.223934258 a.u.
Lowest frequencies: 69.1 115.9 250.7
Thermodynamical energies:
E + zero point is -385.067804000 a.u.
The thermal energy is -385.060493000 a.u.
The enthalpy is -385.059549000 a.u.
The free energy is -385.099699000 a.u.
Standard Gaussian Coordinates
Z x y z
O 0.55447501 -1.29545903 -0.07331200
C 1.29566705 -0.15165500 -0.03849600
C 0.74790001 1.01286304 0.77449602
C -0.56409103 1.63274205 0.20648500
C -1.33867896 0.73570597 -0.77113903
C -1.81628096 -0.60315400 -0.18827000
C -0.72658497 -1.35216403 0.58484900
O 2.33751106 -0.11887400 -0.63810903
H 1.54110396 1.75822401 0.80303299
H 0.59519899 0.67400098 1.80321205
H -0.30705300 2.55662894 -0.31758901
H -1.21197402 1.92200804 1.04031706
H -2.20473504 1.28664696 -1.14964902
H -0.70652002 0.53667098 -1.64287305
H -2.18568110 -1.23164201 -1.00380003
H -2.65850401 -0.44409499 0.49539399
H -0.95259702 -2.41635299 0.65011799
H -0.63271701 -0.97345799 1.60565805
File : caprolactone_min1_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 7-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -382.860349564 a.u.
The MP2 energy is -384.133459168 a.u.
The high level energy is -384.243269700 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
O 0.55447501 -1.29545903 -0.07331200
C 1.29566705 -0.15165500 -0.03849600
Caprolactone TH5
File : CaproFinal_C1Dist1-_b3lyp_6311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 27-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -385.220637331 a.u.
Lowest frequencies: 64.5 120.0 236.0
Thermodynamical energies:
E + zero point is -385.065106000 a.u.
The thermal energy is -385.057615000 a.u.
The enthalpy is -385.056671000 a.u.
The free energy is -385.097243000 a.u.
Standard Gaussian Coordinates
Z x y z
O 0.85225397 1.17827797 0.17944700
C 1.39233196 -0.04606600 -0.05312400
C 0.52150297 -1.28726196 -0.24304400
C -0.79728597 -1.38545096 0.53451902
C -1.94826806 -0.59009498 -0.09734800
C -1.52310705 0.81258601 -0.56436598
C -0.54413497 1.50231397 0.37933901
O 2.59128189 -0.11759400 -0.14232500
H 1.18101299 -2.11729789 0.01324300
H 0.33476400 -1.37658000 -1.32066000
H -0.63409698 -1.06146598 1.56784105
H -1.08245206 -2.43930602 0.59972799
H -2.35458302 -1.14353001 -0.95050597
H -2.76305795 -0.50506401 0.62936997
H -2.40745401 1.45017099 -0.66229802
H -1.07046902 0.77590698 -1.56071603
H -0.79685199 1.31467605 1.42811799
H -0.56134301 2.58085895 0.22304800
File : caprolactone_min2_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 7-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -382.857088227 a.u.
The MP2 energy is -384.128252432 a.u.
The high level energy is -384.238250740 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
O 0.85225397 1.17827797 0.17944700
C 1.39233196 -0.04606600 -0.05312400
... as above
Caprolactone TC7
File : CaproFinal_C3Dist1+_b3lyp_6311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 27-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -385.219278424 a.u.
Lowest frequencies: 101.5 168.4 174.3
Thermodynamical energies:
E + zero point is -385.063718000 a.u.
The thermal energy is -385.056374000 a.u.
The enthalpy is -385.055430000 a.u.
The free energy is -385.095299000 a.u.
Standard Gaussian Coordinates
Z x y z
O -0.51982200 -0.90546900 -0.87993503
C -1.23053002 -0.05307200 -0.06770500
C -0.88148099 1.37336898 -0.40105200
C 0.51944798 1.67761195 0.19630399
C 1.63847995 0.65346599 -0.09755000
C 1.44692695 -0.72990400 0.56732202
C 0.50246698 -1.66762102 -0.20084099
O -1.93448901 -0.43229601 0.82795000
H -1.62568402 2.05251694 0.01679900
H -0.85382003 1.48667097 -1.48759496
H 0.41575599 1.77668297 1.28261495
H 0.83217603 2.65768099 -0.17588300
H 1.76479805 0.53399497 -1.17921698
H 2.57229304 1.08358502 0.27730200
H 1.07570195 -0.58514398 1.58789802
H 2.41464996 -1.23235297 0.66295099
H 0.04289900 -2.40895200 0.45819101
H 1.02385199 -2.18566608 -1.00605202
File : caprolactone_min3_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 8-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -382.859001039 a.u.
The MP2 energy is -384.130132248 a.u.
The high level energy is -384.240212280 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
O -0.51982301 -0.90546799 -0.87993503
C -1.23053002 -0.05307100 -0.06770500
... as above
Caprolactone TC3
File : CaproFinal_C11Dist1+_b3lyp_6311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 27-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(Tight) Freq(NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -385.218967777 a.u.
Lowest frequencies: 50.0 159.3 235.5
Thermodynamical energies:
E + zero point is -385.063729000 a.u.
The thermal energy is -385.056296000 a.u.
The enthalpy is -385.055352000 a.u.
The free energy is -385.095805000 a.u.
Standard Gaussian Coordinates
Z x y z
O 0.50225401 -0.91234601 -0.82381499
C 1.27149606 -0.08167300 -0.03877000
C 0.92901599 1.37569594 -0.24335501
C -0.59850800 1.60891998 -0.30324501
C -1.44223201 0.71245998 0.63332802
C -1.75102305 -0.69292599 0.07539400
C -0.53588903 -1.60269904 -0.08847800
O 2.08260393 -0.50545901 0.73724699
H 1.39583802 1.71438897 -1.17468905
H 1.39180601 1.93406296 0.57261997
H -0.95041800 1.47089899 -1.32948804
H -0.78067702 2.65776110 -0.05176100
H -0.95669103 0.63186401 1.61469197
H -2.39871502 1.21227205 0.81377500
H -2.24276590 -0.58201402 -0.89752102
H -2.46648908 -1.19967902 0.73387903
H -0.77854198 -2.49014997 -0.67327899
H -0.12936500 -1.92562795 0.87506902
File : caprolactone_min5_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 8-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -382.859078251 a.u.
The MP2 energy is -384.128925078 a.u.
The high level energy is -384.239267810 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
O 0.50225401 -0.91234601 -0.82381499
C 1.27149606 -0.08167300 -0.03877000
... as above
Caprolactone H5
File : CaproFinal_C9-TS_b3lyp_6311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 27-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -385.214321578 a.u.
Lowest frequencies: -235.0 76.9 140.1
Thermodynamical energies:
E + zero point is -385.058247000 a.u.
The thermal energy is -385.051487000 a.u.
The enthalpy is -385.050543000 a.u.
The free energy is -385.089652000 a.u.
Standard Gaussian Coordinates
Z x y z
O 0.67236799 -1.28767896 -0.11329000
C 1.33632195 -0.10415400 -0.03980000
C 0.68889397 0.99974197 0.77350801
C -0.50851798 1.66296399 0.05998600
C -1.68513894 0.78430700 -0.47477001
C -1.74014199 -0.75720698 -0.23420900
C -0.61017799 -1.43789399 0.52606899
O 2.38136101 0.01740200 -0.62301898
H 1.45988202 1.75353503 0.93346500
H 0.39477399 0.62457800 1.75708199
H -0.10153900 2.22985506 -0.78131998
H -0.90977198 2.40800810 0.75207603
H -2.61228395 1.21018898 -0.08493500
H -1.73614895 0.93919498 -1.55427599
H -1.82134902 -1.25816000 -1.20273304
H -2.65961695 -1.00397503 0.30763000
H -0.77797598 -2.51545691 0.53134900
H -0.55324000 -1.11210704 1.56742895
File : caprolactone_trs4_CCSDT_6-311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 9-Sep-2010
------
# CCSD(T)/6-311+G(d,p) SP Int(UltraFineGrid)
------
The E(RHF) energy is -382.849531596 a.u.
The MP2 energy is -384.121199400 a.u.
The high level energy is -384.231637820 a.u.
No frequencies available
Standard Gaussian Coordinates
Z x y z
O 0.67236799 -1.28767896 -0.11329000
C 1.33632195 -0.10415400 -0.03980000
... as above
Caprolactone H1
File : CaproFinal_C1-TS_b3lyp_6311+Gdp.log
Created by Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 on 27-Jul-2010
------
# b3lyp/6-311+G(d,p) Opt(CalcFC, TS, NoEigenTest, Newton, Tight) Freq(
NoRaman) Int(UltraFineGrid)
------
The E(RB3LYP) energy is -385.216315116 a.u.
Lowest frequencies: -99.5 40.8 163.3
Thermodynamical energies:
E + zero point is -385.060904000 a.u.
The thermal energy is -385.054012000 a.u.
The enthalpy is -385.053068000 a.u.
The free energy is -385.092806000 a.u.
Standard Gaussian Coordinates
Z x y z
O 0.73854399 -1.17013001 -0.32764500
C 1.36540699 -0.02530500 0.04431100
C 0.56026500 1.15574002 0.56642002
C -0.60855699 1.58832502 -0.33590001