Entering Gaussian System, Link 0=g03 Input=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw3/acet-1v.com Output=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw3/acet-1v.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-24704.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 24706. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.01 13-Oct-2005 14-Nov-2007 ****************************************** %chk=acet.chk %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. %LindaWorkers=localhost SetLPE: input flags="" SetLPE: new flags=" -nodelist 'localhost.localdomain'" Will use up to 1 processors via Linda. ------------------------------------------------- #p freq b3lyp/6-31g(d) geom=connectivity pop=full ------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Nov 14 09:27:21 2007, MaxMem= 6291456 cpu: 1.6 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l101.exe) ------------ acetaldehyde ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 C 1 B4 4 A3 2 D2 0 H 5 B5 1 A4 4 D3 0 O 5 B6 1 A5 4 D4 0 Variables: B1 1.0981 B2 1.0981 B3 1.09241 B4 1.50854 B5 1.11402 B6 1.21059 A1 106.67658 A2 109.99179 A3 110.49047 A4 114.80227 A5 124.70476 D1 -119.25925 D2 -121.39304 D3 -180. D4 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 IAtWgt= 12 1 1 1 12 1 16 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 NucSpn= 0 1 1 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 Leave Link 101 at Wed Nov 14 09:27:21 2007, MaxMem= 6291456 cpu: 1.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0981 calculate D2E/DX2 analytically ! ! B2 1.0981 calculate D2E/DX2 analytically ! ! B3 1.0924 calculate D2E/DX2 analytically ! ! B4 1.5085 calculate D2E/DX2 analytically ! ! B5 1.114 calculate D2E/DX2 analytically ! ! B6 1.2106 calculate D2E/DX2 analytically ! ! A1 106.6766 calculate D2E/DX2 analytically ! ! A2 109.9918 calculate D2E/DX2 analytically ! ! A3 110.4905 calculate D2E/DX2 analytically ! ! A4 114.8023 calculate D2E/DX2 analytically ! ! A5 124.7048 calculate D2E/DX2 analytically ! ! D1 -119.2593 calculate D2E/DX2 analytically ! ! D2 -121.393 calculate D2E/DX2 analytically ! ! D3 -180.0 calculate D2E/DX2 analytically ! ! D4 0.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Nov 14 09:27:22 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.098099 3 1 0 1.051911 0.000000 -0.315120 4 1 0 -0.501757 -0.895606 -0.373473 5 6 0 -0.686794 1.242051 -0.511200 6 1 0 -0.231641 2.200751 -0.172416 7 8 0 -1.657902 1.244709 -1.234025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098099 0.000000 3 H 1.098097 1.761733 0.000000 4 H 1.092407 1.794267 1.794269 0.000000 5 C 1.508544 2.145745 2.145748 2.150067 0.000000 6 H 2.219615 2.551700 2.551701 3.114613 1.114022 7 O 2.412624 3.120375 3.120380 2.580343 1.210592 6 7 6 H 0.000000 7 O 2.018725 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171224 -0.148476 0.000000 2 1 0 1.714059 0.219243 0.880870 3 1 0 1.714066 0.219248 -0.880863 4 1 0 1.155655 -1.240772 -0.000001 5 6 0 -0.234205 0.399678 0.000000 6 1 0 -0.302121 1.511628 0.000000 7 8 0 -1.237971 -0.277069 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8722613 10.0722628 9.0353478 Leave Link 202 at Wed Nov 14 09:27:22 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4703923057 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Nov 14 09:27:22 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l302.exel) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 430 NPtTot= 54036 NUsed= 57075 NTot= 57107 NSgBfM= 53 53 53 53. Leave Link 302 at Wed Nov 14 09:27:23 2007, MaxMem= 6291456 cpu: 0.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 14 09:27:23 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -153.887141249852 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Wed Nov 14 09:27:23 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l502.exel) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 57074 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2801093. IEnd= 84657 IEndB= 84657 NGot= 6291456 MDV= 5201692 LenX= 5201692 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -153.704286840132 DIIS: error= 5.45D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -153.704286840132 IErMin= 1 ErrMin= 5.45D-02 ErrMax= 5.45D-02 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01 IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.167 Goal= None Shift= 0.000 GapD= 0.167 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.75D-02 MaxDP=2.17D-01 OVMax= 2.72D-01 Cycle 2 Pass 0 IDiag 1: E= -153.742983911052 Delta-E= -0.038697070920 Rises=F Damp=T DIIS: error= 1.48D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.742983911052 IErMin= 2 ErrMin= 1.48D-02 ErrMax= 1.48D-02 EMaxC= 1.00D-01 BMatC= 1.77D-02 BMatP= 1.37D-01 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: 0.211D+00 0.789D+00 Coeff-En: 0.316D+00 0.684D+00 Coeff: 0.227D+00 0.773D+00 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.65D-03 MaxDP=5.20D-02 DE=-3.87D-02 OVMax= 2.01D-01 Cycle 3 Pass 0 IDiag 1: E= -153.814202518568 Delta-E= -0.071218607516 Rises=F Damp=F DIIS: error= 1.75D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.814202518568 IErMin= 2 ErrMin= 1.48D-02 ErrMax= 1.75D-02 EMaxC= 1.00D-01 BMatC= 1.80D-02 BMatP= 1.77D-02 IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01 Coeff-Com: 0.854D-01 0.502D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.705D-01 0.415D+00 0.515D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.75D-03 MaxDP=3.88D-02 DE=-7.12D-02 OVMax= 6.92D-02 Cycle 4 Pass 0 IDiag 1: E= -153.827389085205 Delta-E= -0.013186566638 Rises=F Damp=F DIIS: error= 7.38D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.827389085205 IErMin= 4 ErrMin= 7.38D-03 ErrMax= 7.38D-03 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 1.77D-02 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.38D-02 Coeff-Com: 0.202D-01 0.282D-01 0.296D+00 0.656D+00 Coeff-En: 0.000D+00 0.000D+00 0.179D+00 0.821D+00 Coeff: 0.187D-01 0.262D-01 0.287D+00 0.668D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=8.88D-04 MaxDP=1.24D-02 DE=-1.32D-02 OVMax= 1.97D-02 Cycle 5 Pass 0 IDiag 1: E= -153.830094438038 Delta-E= -0.002705352832 Rises=F Damp=F DIIS: error= 5.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.830094438038 IErMin= 5 ErrMin= 5.45D-04 ErrMax= 5.45D-04 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 3.42D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 Coeff-Com: 0.368D-02-0.838D-02 0.813D-01 0.236D+00 0.688D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.366D-02-0.833D-02 0.808D-01 0.234D+00 0.690D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=9.84D-05 MaxDP=1.11D-03 DE=-2.71D-03 OVMax= 1.38D-03 Cycle 6 Pass 0 IDiag 1: E= -153.830110468880 Delta-E= -0.000016030842 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.830110468880 IErMin= 6 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.927D-03-0.474D-02 0.201D-01 0.620D-01 0.292D+00 0.630D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.926D-03-0.473D-02 0.201D-01 0.619D-01 0.291D+00 0.631D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=3.55D-04 DE=-1.60D-05 OVMax= 3.96D-04 Cycle 7 Pass 0 IDiag 1: E= -153.830111950752 Delta-E= -0.000001481872 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -153.830111950752 IErMin= 7 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-03-0.968D-03 0.199D-02 0.506D-02 0.374D-01 0.133D+00 Coeff-Com: 0.823D+00 Coeff: 0.177D-03-0.968D-03 0.199D-02 0.506D-02 0.374D-01 0.133D+00 Coeff: 0.823D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=2.87D-05 DE=-1.48D-06 OVMax= 4.41D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -153.830121406051 Delta-E= -0.000009455299 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -153.830121406051 IErMin= 1 ErrMin= 5.27D-06 ErrMax= 5.27D-06 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=2.87D-05 DE=-9.46D-06 OVMax= 2.66D-05 Cycle 9 Pass 1 IDiag 1: E= -153.830121407018 Delta-E= -0.000000000967 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.830121407018 IErMin= 1 ErrMin= 5.27D-06 ErrMax= 5.87D-06 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D+00 0.522D+00 Coeff: 0.478D+00 0.522D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.79D-05 DE=-9.67D-10 OVMax= 2.94D-05 Cycle 10 Pass 1 IDiag 1: E= -153.830121407907 Delta-E= -0.000000000889 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.830121407907 IErMin= 3 ErrMin= 4.04D-06 ErrMax= 4.04D-06 EMaxC= 1.00D-01 BMatC= 9.57D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-01 0.411D+00 0.533D+00 Coeff: 0.564D-01 0.411D+00 0.533D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=6.53D-06 DE=-8.89D-10 OVMax= 9.26D-06 Cycle 11 Pass 1 IDiag 1: E= -153.830121408599 Delta-E= -0.000000000692 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.830121408599 IErMin= 4 ErrMin= 3.84D-07 ErrMax= 3.84D-07 EMaxC= 1.00D-01 BMatC= 8.40D-12 BMatP= 9.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.117D+00 0.132D+00 0.765D+00 Coeff: -0.131D-01 0.117D+00 0.132D+00 0.765D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=8.39D-08 MaxDP=7.57D-07 DE=-6.92D-10 OVMax= 9.02D-07 Cycle 12 Pass 1 IDiag 1: E= -153.830121408608 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.79D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.830121408608 IErMin= 5 ErrMin= 7.79D-08 ErrMax= 7.79D-08 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 8.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.439D-01 0.396D-01 0.301D+00 0.621D+00 Coeff: -0.571D-02 0.439D-01 0.396D-01 0.301D+00 0.621D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.61D-07 DE=-8.36D-12 OVMax= 1.72D-07 Cycle 13 Pass 1 IDiag 1: E= -153.830121408608 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -153.830121408608 IErMin= 6 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 4.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-05-0.184D-02-0.878D-02-0.149D-01 0.206D+00 0.819D+00 Coeff: 0.887D-05-0.184D-02-0.878D-02-0.149D-01 0.206D+00 0.819D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=4.56D-08 DE=-9.09D-13 OVMax= 5.50D-08 SCF Done: E(RB+HF-LYP) = -153.830121409 A.U. after 13 cycles Convg = 0.4738D-08 -V/T = 2.0093 S**2 = 0.0000 KE= 1.524170288213D+02 PE=-4.981003238687D+02 EE= 1.223827813330D+02 Leave Link 502 at Wed Nov 14 09:27:27 2007, MaxMem= 6291456 cpu: 6.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l801.exe) Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Leave Link 801 at Wed Nov 14 09:27:27 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l1101.exel) Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Leave Link 1101 at Wed Nov 14 09:27:28 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Nov 14 09:27:28 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l1110.exel) Forming Gx(P) for the SCF density, NAtomX= 7. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291398. G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed Nov 14 09:27:36 2007, MaxMem= 6291456 cpu: 14.4 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l1002.exel) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 6291391 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 1846612. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 7 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.41D-15 Conv= 1.00D-12. Inverted reduced A of dimension 115 with in-core refinement. Isotropic polarizability for W= 0.000000 23.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Nov 14 09:27:42 2007, MaxMem= 6291456 cpu: 11.8 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15067 -10.28176 -10.19825 -1.04635 -0.75381 Alpha occ. eigenvalues -- -0.58138 -0.47713 -0.44494 -0.43367 -0.39901 Alpha occ. eigenvalues -- -0.36441 -0.25523 Alpha virt. eigenvalues -- -0.02184 0.10710 0.13084 0.15224 0.15425 Alpha virt. eigenvalues -- 0.25481 0.27978 0.52505 0.53692 0.58571 Alpha virt. eigenvalues -- 0.59684 0.66752 0.70563 0.74938 0.84396 Alpha virt. eigenvalues -- 0.84623 0.87654 0.92030 0.93353 0.99034 Alpha virt. eigenvalues -- 1.07959 1.24973 1.39907 1.47551 1.53030 Alpha virt. eigenvalues -- 1.69189 1.79915 1.80830 1.84544 2.05803 Alpha virt. eigenvalues -- 2.06012 2.14758 2.29329 2.35533 2.53457 Alpha virt. eigenvalues -- 2.58049 2.84837 2.94057 3.80860 4.06681 Alpha virt. eigenvalues -- 4.33112 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15067 -10.28176 -10.19825 -1.04635 -0.75381 1 1 C 1S 0.00000 0.00136 0.99287 -0.01740 -0.18130 2 2S 0.00003 -0.00008 0.05028 0.03092 0.34785 3 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0.07451 -0.02450 0.00000 2 2S 0.00765 0.00000 -0.03293 0.04776 0.00000 3 2PX 0.00712 0.00000 0.13530 -0.17691 0.00000 4 2PY 0.33959 -0.00002 -0.12110 -0.17365 0.00000 5 2PZ 0.00002 0.42484 0.00000 0.00000 0.31965 6 3S -0.02919 -0.00001 -1.68983 -0.03551 0.00000 7 3PX 0.10954 -0.00001 1.69270 -0.70852 0.00000 8 3PY 1.29209 -0.00006 -0.61846 -0.71272 0.00000 9 3PZ 0.00006 1.39975 0.00000 0.00000 -0.61530 10 4XX -0.01238 0.00000 0.04034 -0.03380 0.00000 11 4YY 0.02559 0.00000 0.00067 0.03339 0.00000 12 4ZZ -0.01295 0.00000 -0.02095 0.00059 0.00000 13 4XY 0.00512 0.00000 -0.02669 -0.00796 0.00000 14 4XZ 0.00000 -0.00590 0.00000 0.00000 0.03245 15 4YZ 0.00000 -0.01345 0.00000 0.00000 0.05173 16 2 H 1S -0.04839 -0.07745 -0.09278 0.00245 0.25640 17 2S -0.64547 -1.50593 -0.10442 0.47007 0.14213 18 3 H 1S -0.04839 0.07745 -0.09278 0.00245 -0.25640 19 2S -0.64535 1.50599 -0.10442 0.47008 -0.14213 20 4 H 1S 0.13466 -0.00001 -0.02560 0.10771 0.00000 21 2S 1.67859 -0.00007 -0.14251 -0.72096 0.00000 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0.00036 -0.00010 -0.00001 -0.00003 0.00000 50 4ZZ 0.00001 -0.00001 0.00003 -0.00003 0.00000 51 4XY 0.00015 -0.00004 -0.00012 0.00004 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00031 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 36 37 38 39 40 36 4YZ 0.00049 37 6 H 1S 0.00000 0.22227 38 2S 0.00000 0.13294 0.24055 39 7 O 1S 0.00000 0.00000 0.00003 2.07860 40 2S 0.00000 -0.00007 -0.00098 -0.04281 0.51357 41 2PX 0.00000 0.00006 0.00211 0.00000 0.00000 42 2PY 0.00000 -0.00053 -0.01450 0.00000 0.00000 43 2PZ 0.00157 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 -0.00034 0.00536 -0.03970 0.43573 45 3PX 0.00000 0.00191 0.01082 0.00000 0.00000 46 3PY 0.00000 -0.01025 -0.05301 0.00000 0.00000 47 3PZ 0.00140 0.00000 0.00000 0.00000 0.00000 48 4XX 0.00000 -0.00002 -0.00010 -0.00036 -0.00527 49 4YY 0.00000 0.00004 -0.00065 -0.00037 -0.00546 50 4ZZ 0.00000 0.00000 -0.00005 -0.00048 -0.00229 51 4XY 0.00000 0.00001 -0.00022 0.00000 0.00000 52 4XZ 0.00020 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PX 0.68750 42 2PY 0.00000 0.76856 43 2PZ 0.00000 0.00000 0.53368 44 3S 0.00000 0.00000 0.00000 0.73743 45 3PX 0.19617 0.00000 0.00000 0.00000 0.23069 46 3PY 0.00000 0.24237 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.16874 0.00000 0.00000 48 4XX 0.00000 0.00000 0.00000 -0.01502 0.00000 49 4YY 0.00000 0.00000 0.00000 -0.01194 0.00000 50 4ZZ 0.00000 0.00000 0.00000 -0.00272 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3PY 0.31189 47 3PZ 0.00000 0.21254 48 4XX 0.00000 0.00000 0.00274 49 4YY 0.00000 0.00000 -0.00006 0.00174 50 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00020 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 4XY 0.00126 52 4XZ 0.00000 0.00152 53 4YZ 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.67984 3 2PX 0.70617 4 2PY 0.72956 5 2PZ 0.71245 6 3S 0.65026 7 3PX 0.30257 8 3PY 0.35883 9 3PZ 0.35886 10 4XX -0.00207 11 4YY 0.00730 12 4ZZ 0.00545 13 4XY 0.00496 14 4XZ 0.00745 15 4YZ 0.00385 16 2 H 1S 0.51824 17 2S 0.30842 18 3 H 1S 0.51824 19 2S 0.30842 20 4 H 1S 0.52055 21 2S 0.29731 22 5 C 1S 1.99196 23 2S 0.73401 24 2PX 0.74470 25 2PY 0.74998 26 2PZ 0.45283 27 3S 0.46105 28 3PX 0.09931 29 3PY 0.17934 30 3PZ 0.27736 31 4XX 0.01636 32 4YY 0.02035 33 4ZZ -0.02709 34 4XY 0.02256 35 4XZ 0.01262 36 4YZ 0.00376 37 6 H 1S 0.53525 38 2S 0.36284 39 7 O 1S 1.99265 40 2S 0.91693 41 2PX 1.00647 42 2PY 1.08283 43 2PZ 0.77194 44 3S 1.00533 45 3PX 0.49807 46 3PY 0.58510 47 3PZ 0.51457 48 4XX -0.00333 49 4YY -0.00921 50 4ZZ -0.00603 51 4XY 0.00780 52 4XZ 0.00773 53 4YZ 0.00347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375839 0.346888 0.346888 0.347380 0.301164 -0.122832 2 H 0.346888 0.540136 -0.026513 -0.020592 -0.019055 0.004364 3 H 0.346888 -0.026513 0.540135 -0.020592 -0.019054 0.004364 4 H 0.347380 -0.020592 -0.020592 0.520875 -0.021283 0.006139 5 C 0.301164 -0.019055 -0.019054 -0.021283 4.571487 0.337745 6 H -0.122832 0.004364 0.004364 0.006139 0.337745 0.728709 7 O -0.077978 0.001423 0.001423 0.005930 0.588074 -0.060403 7 1 C -0.077978 2 H 0.001423 3 H 0.001423 4 H 0.005930 5 C 0.588074 6 H -0.060403 7 O 7.915854 Mulliken atomic charges: 1 1 C -0.517350 2 H 0.173348 3 H 0.173348 4 H 0.182143 5 C 0.260922 6 H 0.101914 7 O -0.374324 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011489 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.362835 6 H 0.000000 7 O -0.374324 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.106882 2 H 0.019653 3 H 0.019653 4 H 0.012632 5 C 0.754006 6 H -0.103029 7 O -0.596032 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.054944 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.650977 6 H 0.000000 7 O -0.596032 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 167.6282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4194 Y= 1.0587 Z= 0.0000 Tot= 2.6409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5092 YY= -17.7997 ZZ= -17.6012 XY= -0.8234 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8725 YY= 0.8370 ZZ= 1.0355 XY= -0.8234 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3949 YYY= -1.2241 ZZZ= 0.0000 XYY= -1.0418 XXY= 0.7460 XXZ= 0.0000 XZZ= -0.8567 YZZ= 0.0307 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.9309 YYYY= -41.0041 ZZZZ= -22.0846 XXXY= 2.0383 XXXZ= 0.0000 YYYX= -0.3830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.0585 XXZZ= -25.4323 YYZZ= -11.1740 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2354 N-N= 6.947039230570D+01 E-N=-4.981003251799D+02 KE= 1.524170288213D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15067 29.02935 2 (A)--O -10.28176 15.88360 3 (A)--O -10.19825 15.88030 4 (A)--O -1.04635 2.68365 5 (A)--O -0.75381 1.45710 6 (A)--O -0.58138 1.51283 7 (A)--O -0.47713 1.48044 8 (A)--O -0.44494 1.07295 9 (A)--O -0.43367 1.94485 10 (A)--O -0.39901 1.32817 11 (A)--O -0.36441 1.74210 12 (A)--O -0.25523 2.19317 13 (A)--V -0.02184 1.89716 14 (A)--V 0.10710 0.98169 15 (A)--V 0.13084 1.12987 16 (A)--V 0.15224 1.04378 17 (A)--V 0.15425 0.91903 18 (A)--V 0.25481 1.52349 19 (A)--V 0.27978 1.54837 20 (A)--V 0.52505 1.93733 21 (A)--V 0.53692 2.15661 22 (A)--V 0.58571 1.84057 23 (A)--V 0.59684 1.76917 24 (A)--V 0.66752 2.82513 25 (A)--V 0.70563 2.84450 26 (A)--V 0.74938 2.10780 27 (A)--V 0.84396 2.60366 28 (A)--V 0.84623 2.78770 29 (A)--V 0.87654 2.31432 30 (A)--V 0.92030 2.48941 31 (A)--V 0.93353 2.65115 32 (A)--V 0.99034 3.43298 33 (A)--V 1.07959 3.07731 34 (A)--V 1.24973 2.15252 35 (A)--V 1.39907 2.58702 36 (A)--V 1.47551 2.68832 37 (A)--V 1.53030 2.73208 38 (A)--V 1.69189 2.90740 39 (A)--V 1.79915 3.31131 40 (A)--V 1.80830 2.90197 41 (A)--V 1.84544 3.04297 42 (A)--V 2.05803 3.41877 43 (A)--V 2.06012 3.29875 44 (A)--V 2.14758 3.71089 45 (A)--V 2.29329 3.63801 46 (A)--V 2.35533 3.96734 47 (A)--V 2.53457 4.35399 48 (A)--V 2.58049 3.82319 49 (A)--V 2.84837 4.39400 50 (A)--V 2.94057 5.02707 51 (A)--V 3.80860 10.43036 52 (A)--V 4.06681 10.14683 53 (A)--V 4.33112 10.17403 Total kinetic energy from orbitals= 1.524170288213D+02 Exact polarizability: 28.899 1.800 25.124 0.000 0.000 17.311 Approx polarizability: 41.922 7.723 34.780 0.000 0.000 23.257 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 14 09:27:42 2007, MaxMem= 6291456 cpu: 0.4 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Nov 14 09:27:43 2007, MaxMem= 6291456 cpu: 0.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Nov 14 09:27:43 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Nov 14 09:27:57 2007, MaxMem= 6291456 cpu: 27.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole = 9.51862996D-01 4.16512667D-01 8.65816085D-07 Polarizability= 2.88993067D+01 1.80038174D+00 2.51244670D+01 1.95411490D-06 7.58724682D-07 1.73109483D+01 Full mass-weighted force constant matrix: Low frequencies --- -10.2593 -0.0010 0.0003 0.0008 8.6538 16.0789 Low frequencies --- 156.4297 506.9199 779.0870 Diagonal vibrational polarizability: 2.8231313 1.6535766 0.5086993 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 156.4029 506.9198 779.0867 Red. masses -- 1.2399 2.5480 1.1262 Frc consts -- 0.0179 0.3858 0.4028 IR Inten -- 0.2827 12.8579 0.6632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.02 0.00 0.00 0.00 -0.07 2 1 -0.28 -0.39 0.34 -0.01 0.33 -0.02 -0.45 0.20 0.14 3 1 0.28 0.39 0.34 -0.01 0.33 0.02 0.45 -0.20 0.14 4 1 0.00 0.00 -0.43 0.75 0.02 0.00 0.00 0.00 0.26 5 6 0.00 0.00 -0.11 0.02 -0.21 0.00 0.00 0.00 -0.07 6 1 0.00 0.00 -0.32 0.23 -0.18 0.00 0.00 0.00 0.63 7 8 0.00 0.00 0.08 -0.20 0.11 0.00 0.00 0.00 0.03 4 5 6 A A A Frequencies -- 892.9700 1136.7812 1144.5223 Red. masses -- 2.1730 2.0761 1.7604 Frc consts -- 1.0209 1.5807 1.3587 IR Inten -- 8.2432 24.6978 1.4933 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.01 0.00 -0.02 0.19 0.00 0.00 0.00 0.14 2 1 0.44 -0.38 0.05 0.06 -0.24 0.11 0.42 -0.07 -0.11 3 1 0.44 -0.38 -0.05 0.06 -0.24 -0.11 -0.42 0.07 -0.11 4 1 -0.24 0.01 0.00 -0.81 0.20 0.00 0.00 0.00 -0.29 5 6 -0.13 0.09 0.00 0.13 -0.19 0.00 0.00 0.00 -0.22 6 1 -0.40 0.06 0.00 0.10 -0.21 0.00 0.00 0.00 0.68 7 8 -0.10 -0.03 0.00 -0.05 0.03 0.00 0.00 0.00 0.05 7 8 9 A A A Frequencies -- 1402.3619 1445.8560 1490.1807 Red. masses -- 1.2546 1.2078 1.0539 Frc consts -- 1.4537 1.4876 1.3789 IR Inten -- 18.4674 12.3978 17.0390 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.00 0.05 0.02 0.00 0.00 -0.05 0.00 2 1 -0.47 0.27 0.22 -0.11 -0.02 0.12 0.29 0.42 -0.36 3 1 -0.47 0.27 -0.22 -0.11 -0.02 -0.12 0.29 0.42 0.36 4 1 -0.46 -0.05 0.00 -0.14 0.02 0.00 -0.44 -0.03 0.00 5 6 0.00 0.01 0.00 -0.05 0.06 0.00 0.01 0.01 0.00 6 1 -0.27 -0.01 0.00 0.94 0.15 0.00 0.09 0.01 0.00 7 8 0.01 0.01 0.00 -0.04 -0.07 0.00 -0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 1499.5485 1843.0646 2899.4514 Red. masses -- 1.0475 9.0309 1.0837 Frc consts -- 1.3879 18.0744 5.3677 IR Inten -- 9.3204 156.5963 138.2152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.05 -0.02 0.00 0.00 0.00 0.00 2 1 -0.15 0.45 -0.06 -0.17 -0.02 0.08 -0.01 -0.02 -0.04 3 1 0.15 -0.45 -0.06 -0.17 -0.02 -0.08 -0.01 -0.02 0.04 4 1 0.00 0.00 -0.73 0.25 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.03 0.58 0.34 0.00 0.01 -0.08 0.00 6 1 0.00 0.00 -0.08 -0.40 0.21 0.00 -0.09 0.99 0.00 7 8 0.00 0.00 0.00 -0.37 -0.25 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 3043.4552 3099.6569 3163.9606 Red. masses -- 1.0378 1.0991 1.1022 Frc consts -- 5.6634 6.2220 6.5012 IR Inten -- 2.6067 9.3247 10.4933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.09 -0.02 -0.09 0.00 2 1 0.31 0.21 0.53 -0.36 -0.24 -0.56 0.13 0.08 0.22 3 1 0.31 0.21 -0.53 0.36 0.24 -0.56 0.13 0.08 -0.22 4 1 -0.01 -0.39 0.00 0.00 0.00 0.02 0.01 0.92 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 31.73324 179.17932 199.74231 X 0.99967 -0.02570 0.00000 Y 0.02570 0.99967 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.72943 0.48339 0.43363 Rotational constants (GHZ): 56.87226 10.07226 9.03535 Zero-point vibrational energy 146567.8 (Joules/Mol) 35.03054 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.03 729.34 1120.93 1284.78 1635.57 (Kelvin) 1646.71 2017.68 2080.26 2144.04 2157.51 2651.76 4171.66 4378.85 4459.71 4552.23 Zero-point correction= 0.055825 (Hartree/Particle) Thermal correction to Energy= 0.059716 Thermal correction to Enthalpy= 0.060660 Thermal correction to Gibbs Free Energy= 0.030871 Sum of electronic and zero-point Energies= -153.774297 Sum of electronic and thermal Energies= -153.770406 Sum of electronic and thermal Enthalpies= -153.769461 Sum of electronic and thermal Free Energies= -153.799251 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.472 11.152 62.697 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.656 Vibrational 35.695 5.190 3.767 Vibration 1 0.620