Entering Gaussian System, Link 0=g03 Input=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-8.com Output=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-8.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-9507.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 9509. 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 12-Oct-2007 ****************************************** %chk=8-ClEtOH %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 opt hf/6-31g(d,p) nosymm geom=connectivity --------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Oct 12 13:27:16 2007, MaxMem= 6291456 cpu: 1.5 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l101.exe) -------- 2-ClEtOH -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 O 1 B5 2 A4 4 D3 0 H 1 B6 6 A5 2 D4 0 H 1 B7 6 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 Variables: B1 1.52137 B2 1.79262 B3 1.07886 B4 1.08076 B5 1.39845 B6 1.08161 B7 1.08633 B8 0.94271 A1 110.66306 A2 110.80247 A3 111.52861 A4 110.05829 A5 107.22045 A6 111.87731 A7 110.27983 D1 -119.16888 D2 -121.92095 D3 59.43102 D4 119.24856 D5 -122.71293 D6 180.00004 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 8 9 IAtWgt= 12 12 35 1 1 16 1 1 1 AtmWgt= 12.0000000 12.0000000 34.9688527 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 3 1 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.8218740 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Oct 12 13:27:17 2007, MaxMem= 6291456 cpu: 0.9 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5214 estimate D2E/DX2 ! ! R2 R(1,6) 1.3984 estimate D2E/DX2 ! ! R3 R(1,7) 1.0816 estimate D2E/DX2 ! ! R4 R(1,8) 1.0863 estimate D2E/DX2 ! ! R5 R(2,3) 1.7926 estimate D2E/DX2 ! ! R6 R(2,4) 1.0789 estimate D2E/DX2 ! ! R7 R(2,5) 1.0808 estimate D2E/DX2 ! ! R8 R(6,9) 0.9427 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.0583 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.6851 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.0775 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.2205 estimate D2E/DX2 ! ! A5 A(6,1,8) 111.8773 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.8391 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.6631 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.8025 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.5286 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.5166 estimate D2E/DX2 ! ! A11 A(3,2,5) 106.9352 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.2366 estimate D2E/DX2 ! ! A13 A(1,6,9) 110.2798 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 178.5999 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.431 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -62.4899 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 60.8668 estimate D2E/DX2 ! ! D5 D(7,1,2,4) -58.3021 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 179.7769 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -57.6342 estimate D2E/DX2 ! ! D8 D(8,1,2,4) -176.8031 estimate D2E/DX2 ! ! D9 D(8,1,2,5) 61.276 estimate D2E/DX2 ! ! D10 D(2,1,6,9) -180.0 estimate D2E/DX2 ! ! D11 D(7,1,6,9) -60.7514 estimate D2E/DX2 ! ! D12 D(8,1,6,9) 57.2871 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:27:17 2007, MaxMem= 6291456 cpu: 0.1 (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 6 0 0.000000 0.000000 1.521371 3 17 0 1.677302 0.000000 2.153935 4 1 0 -0.491541 -0.880632 1.904524 5 1 0 -0.486028 0.880069 1.917972 6 8 0 -1.313232 -0.032097 -0.479634 7 1 0 0.495797 -0.889557 -0.364340 8 1 0 0.546196 0.861803 -0.372927 9 1 0 -1.316876 -0.032187 -1.422334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521371 0.000000 3 Cl 2.729978 1.792618 0.000000 4 H 2.155072 1.078857 2.354060 0.000000 5 H 2.165493 1.080758 2.347381 1.760761 0.000000 6 O 1.398448 2.393664 3.984973 2.660714 2.695334 7 H 1.081605 2.143136 2.920441 2.474401 3.050329 8 H 1.086328 2.151604 2.899506 3.049551 2.512775 9 H 1.938616 3.224995 4.664315 3.531150 3.560921 6 7 8 9 6 O 0.000000 7 H 2.005272 0.000000 8 H 2.065894 1.752106 0.000000 9 H 0.942707 2.267205 2.317652 0.000000 Symmetry turned off by external request. Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 30.2092222 2.4159354 2.3004107 Leave Link 202 at Fri Oct 12 13:27:18 2007, MaxMem= 6291456 cpu: 1.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 171 primitive gaussians, 89 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 159.2089975639 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Oct 12 13:27:18 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= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Leave Link 302 at Fri Oct 12 13:27:18 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 12 13:27:18 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -612.804694690147 Leave Link 401 at Fri Oct 12 13:27:19 2007, MaxMem= 6291456 cpu: 0.3 (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. Two-electron integral symmetry not used. IEnd= 45784 IEndB= 45784 NGot= 6291456 MDV= 6270323 LenX= 6270323 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: 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. E= -612.814797843550 DIIS: error= 8.18D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.814797843550 IErMin= 1 ErrMin= 8.18D-02 ErrMax= 8.18D-02 EMaxC= 1.00D-01 BMatC= 3.10D-01 BMatP= 3.10D-01 IDIUse=3 WtCom= 1.82D-01 WtEn= 8.18D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 GapD= 0.708 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.77D-03 MaxDP=9.79D-02 OVMax= 1.11D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 5.70D-03 CP: 9.79D-01 E= -612.954675563112 Delta-E= -0.139877719563 Rises=F Damp=F DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.954675563112 IErMin= 2 ErrMin= 1.64D-02 ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 4.23D-02 BMatP= 3.10D-01 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: 0.206D+00 0.794D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.172D+00 0.828D+00 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=2.38D-03 MaxDP=4.42D-02 DE=-1.40D-01 OVMax= 4.56D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.60D-03 CP: 9.85D-01 6.93D-01 E= -612.985630963308 Delta-E= -0.030955400196 Rises=F Damp=F DIIS: error= 5.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.985630963308 IErMin= 3 ErrMin= 5.23D-03 ErrMax= 5.23D-03 EMaxC= 1.00D-01 BMatC= 3.33D-03 BMatP= 4.23D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.23D-02 Coeff-Com: -0.225D-01 0.188D+00 0.834D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-01 0.178D+00 0.843D+00 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=5.50D-04 MaxDP=1.13D-02 DE=-3.10D-02 OVMax= 1.55D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.53D-04 CP: 9.84D-01 7.67D-01 8.50D-01 E= -612.988452745951 Delta-E= -0.002821782643 Rises=F Damp=F DIIS: error= 4.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.988452745951 IErMin= 4 ErrMin= 4.68D-04 ErrMax= 4.68D-04 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 3.33D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03 Coeff-Com: -0.359D-02 0.355D-02 0.950D-01 0.905D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.357D-02 0.353D-02 0.945D-01 0.906D+00 Gap= 0.621 Goal= None Shift= 0.000 RMSDP=9.53D-05 MaxDP=2.56D-03 DE=-2.82D-03 OVMax= 1.90D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.72D-05 CP: 9.84D-01 7.68D-01 8.92D-01 1.02D+00 E= -612.988501956027 Delta-E= -0.000049210077 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.988501956027 IErMin= 5 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 5.33D-06 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.149D-02-0.191D-01-0.680D-01 0.121D+00 0.965D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.149D-02-0.190D-01-0.679D-01 0.120D+00 0.965D+00 Gap= 0.620 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=5.54D-04 DE=-4.92D-05 OVMax= 7.28D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 2.35D-05 CP: 9.84D-01 7.67D-01 9.01D-01 1.09D+00 1.14D+00 E= -612.988508894362 Delta-E= -0.000006938335 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.988508894362 IErMin= 6 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 5.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.264D-02-0.123D-01-0.353D-01 0.108D+00 0.942D+00 Coeff: 0.315D-03-0.264D-02-0.123D-01-0.353D-01 0.108D+00 0.942D+00 Gap= 0.621 Goal= None Shift= 0.000 RMSDP=9.17D-06 MaxDP=3.02D-04 DE=-6.94D-06 OVMax= 3.51D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.988508466474 Delta-E= 0.000000427889 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.988508466474 IErMin= 1 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.620 Goal= None Shift= 0.000 RMSDP=9.17D-06 MaxDP=3.02D-04 DE= 4.28D-07 OVMax= 6.38D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.70D-06 CP: 1.00D+00 E= -612.988508513145 Delta-E= -0.000000046672 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.988508513145 IErMin= 2 ErrMin= 7.03D-06 ErrMax= 7.03D-06 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-01 0.901D+00 Coeff: 0.987D-01 0.901D+00 Gap= 0.620 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=3.61D-05 DE=-4.67D-08 OVMax= 5.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.19D+00 E= -612.988508523014 Delta-E= -0.000000009869 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.988508523014 IErMin= 3 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 4.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D+00-0.139D-01 0.129D+01 Coeff: -0.273D+00-0.139D-01 0.129D+01 Gap= 0.620 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.80D-05 DE=-9.87D-09 OVMax= 3.33D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.51D+00 1.39D+00 E= -612.988508526310 Delta-E= -0.000000003296 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.988508526310 IErMin= 4 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01-0.209D-01 0.238D+00 0.839D+00 Coeff: -0.563D-01-0.209D-01 0.238D+00 0.839D+00 Gap= 0.620 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.33D-06 DE=-3.30D-09 OVMax= 2.41D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.58D-08 CP: 1.00D+00 1.53D+00 1.42D+00 1.06D+00 E= -612.988508526341 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 9.94D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.988508526341 IErMin= 5 ErrMin= 9.94D-08 ErrMax= 9.94D-08 EMaxC= 1.00D-01 BMatC= 1.79D-12 BMatP= 2.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-01 0.474D-02-0.114D+00-0.117D-01 0.110D+01 Coeff: 0.233D-01 0.474D-02-0.114D+00-0.117D-01 0.110D+01 Gap= 0.620 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=4.76D-07 DE=-3.12D-11 OVMax= 7.47D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.53D+00 1.43D+00 1.17D+00 1.24D+00 E= -612.988508526364 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.988508526364 IErMin= 6 ErrMin= 3.15D-08 ErrMax= 3.15D-08 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 1.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-02 0.220D-02-0.386D-01-0.581D-01 0.224D+00 0.862D+00 Coeff: 0.817D-02 0.220D-02-0.386D-01-0.581D-01 0.224D+00 0.862D+00 Gap= 0.620 Goal= None Shift= 0.000 RMSDP=7.94D-09 MaxDP=1.06D-07 DE=-2.27D-11 OVMax= 1.62D-07 SCF Done: E(RHF) = -612.988508526 A.U. after 12 cycles Convg = 0.7943D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.125991647003D+02 PE=-1.773199724878D+03 EE= 3.884030540879D+02 Leave Link 502 at Fri Oct 12 13:27:25 2007, MaxMem= 6291456 cpu: 10.6 (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. ********************************************************************** Alpha occ. eigenvalues -- -104.81337 -20.57178 -11.29427 -11.29255 -10.54734 Alpha occ. eigenvalues -- -8.01668 -8.01346 -8.01338 -1.38207 -1.13987 Alpha occ. eigenvalues -- -0.98724 -0.84781 -0.71581 -0.68178 -0.61337 Alpha occ. eigenvalues -- -0.58357 -0.53832 -0.51603 -0.45463 -0.43818 Alpha occ. eigenvalues -- -0.43572 Alpha virt. eigenvalues -- 0.18471 0.23796 0.25832 0.28306 0.30134 Alpha virt. eigenvalues -- 0.33644 0.36730 0.40730 0.58786 0.64568 Alpha virt. eigenvalues -- 0.65479 0.68606 0.70151 0.74241 0.79898 Alpha virt. eigenvalues -- 0.82776 0.87248 0.89503 1.04181 1.08122 Alpha virt. eigenvalues -- 1.09855 1.13010 1.14604 1.16271 1.17422 Alpha virt. eigenvalues -- 1.20564 1.20647 1.22004 1.25880 1.36913 Alpha virt. eigenvalues -- 1.41635 1.43269 1.60306 1.65708 1.67310 Alpha virt. eigenvalues -- 1.85739 1.91216 1.92858 1.99417 2.15158 Alpha virt. eigenvalues -- 2.23731 2.27580 2.37496 2.39363 2.42186 Alpha virt. eigenvalues -- 2.51326 2.52951 2.62993 2.64236 2.73280 Alpha virt. eigenvalues -- 2.88063 2.89041 2.93906 3.01987 3.06872 Alpha virt. eigenvalues -- 3.13822 3.16162 3.22894 3.34143 3.59691 Alpha virt. eigenvalues -- 3.69405 3.75679 3.87408 3.90243 4.32868 Alpha virt. eigenvalues -- 4.63260 4.77004 4.96547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.685524 0.321584 -0.060445 -0.035035 -0.034068 0.198309 2 C 0.321584 5.115038 0.206885 0.397104 0.396405 -0.044886 3 Cl -0.060445 0.206885 17.045833 -0.045373 -0.046559 0.002417 4 H -0.035035 0.397104 -0.045373 0.529858 -0.028666 0.002619 5 H -0.034068 0.396405 -0.046559 -0.028666 0.531507 0.002230 6 O 0.198309 -0.044886 0.002417 0.002619 0.002230 8.250992 7 H 0.418371 -0.047953 0.002319 -0.005917 0.004729 -0.045549 8 H 0.411252 -0.047305 0.002152 0.004743 -0.005298 -0.037675 9 H -0.024162 0.005233 -0.000181 -0.000153 -0.000149 0.317829 7 8 9 1 C 0.418371 0.411252 -0.024162 2 C -0.047953 -0.047305 0.005233 3 Cl 0.002319 0.002152 -0.000181 4 H -0.005917 0.004743 -0.000153 5 H 0.004729 -0.005298 -0.000149 6 O -0.045549 -0.037675 0.317829 7 H 0.609323 -0.046321 -0.003824 8 H -0.046321 0.607081 -0.003819 9 H -0.003824 -0.003819 0.363159 Mulliken atomic charges: 1 1 C 0.118669 2 C -0.302105 3 Cl -0.107048 4 H 0.180821 5 H 0.179871 6 O -0.646287 7 H 0.114822 8 H 0.115190 9 H 0.346067 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348682 2 C 0.058586 3 Cl -0.107048 4 H 0.000000 5 H 0.000000 6 O -0.300220 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 686.8069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7347 Y= 0.0289 Z= -2.0019 Tot= 2.1326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0065 YY= -31.5178 ZZ= -30.6796 XY= 0.0072 XZ= -2.7324 YZ= 0.0532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9386 YY= 1.5502 ZZ= 2.3884 XY= 0.0072 XZ= -2.7324 YZ= 0.0532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6283 YYY= 0.6162 ZZZ= -116.3800 XYY= -14.5728 XXY= 0.3038 XXZ= -40.5570 XZZ= -27.4295 YZZ= 0.1154 YYZ= -33.7563 XYZ= -0.0729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.0098 YYYY= -44.2352 ZZZZ= -519.7287 XXXY= -0.7982 XXXZ= -143.2431 YYYX= -0.8515 YYYZ= -0.3424 ZZZX= -158.7986 ZZZY= -0.0376 XXYY= -62.4881 XXZZ= -136.2485 YYZZ= -90.7619 XXYZ= -0.0258 YYXZ= -52.8895 ZZXY= -0.0851 N-N= 1.592089975639D+02 E-N=-1.773199729406D+03 KE= 6.125991647003D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 12 13:27:25 2007, MaxMem= 6291456 cpu: 0.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 13:27:25 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 Fri Oct 12 13:27:26 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral first 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 Fri Oct 12 13:27:28 2007, MaxMem= 6291456 cpu: 4.4 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-2.89052119D-01 1.13658952D-02-7.87603032D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005205725 -0.006891655 -0.010305535 2 6 -0.007475335 0.001732209 -0.002602919 3 17 -0.001014881 -0.000424401 -0.002034710 4 1 0.000273538 -0.000104962 0.000121648 5 1 0.000100040 -0.000872759 -0.001377602 6 8 -0.007330755 0.006531925 0.010258062 7 1 0.009263853 -0.001754136 0.003461422 8 1 -0.000740354 0.001707445 0.001583823 9 1 0.001718168 0.000076334 0.000895810 ------------------------------------------------------------------- Cartesian Forces: Max 0.010305535 RMS 0.004581844 Leave Link 716 at Fri Oct 12 13:27:29 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017881996 RMS 0.004596933 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00483 0.01712 0.05163 0.05677 0.05795 Eigenvalues --- 0.05961 0.11478 0.13839 0.16000 0.16000 Eigenvalues --- 0.16000 0.22012 0.22306 0.26707 0.30235 Eigenvalues --- 0.35240 0.35801 0.35903 0.36133 0.45879 Eigenvalues --- 0.593661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.20705580D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05078732 RMS(Int)= 0.00161788 Iteration 2 RMS(Cart)= 0.00166509 RMS(Int)= 0.00097382 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00097382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87497 -0.00589 0.00000 -0.01923 -0.01923 2.85575 R2 2.64268 0.00129 0.00000 0.00279 0.00279 2.64548 R3 2.04394 0.00452 0.00000 0.01249 0.01249 2.05643 R4 2.05286 0.00044 0.00000 0.00123 0.00123 2.05409 R5 3.38756 -0.00167 0.00000 -0.00615 -0.00615 3.38141 R6 2.03874 0.00000 0.00000 0.00001 0.00001 2.03876 R7 2.04234 -0.00126 0.00000 -0.00347 -0.00347 2.03886 R8 1.78146 -0.00090 0.00000 -0.00151 -0.00151 1.77995 A1 1.92088 -0.01788 0.00000 -0.08231 -0.08310 1.83778 A2 1.91437 -0.00097 0.00000 -0.00666 -0.00501 1.90936 A3 1.92122 0.00284 0.00000 -0.01592 -0.01766 1.90356 A4 1.87135 0.01295 0.00000 0.10711 0.10711 1.97846 A5 1.95263 0.00455 0.00000 -0.00499 -0.00852 1.94411 A6 1.88215 -0.00095 0.00000 0.00781 0.00696 1.88910 A7 1.93143 -0.00360 0.00000 -0.01667 -0.01669 1.91474 A8 1.93387 0.00096 0.00000 0.00482 0.00482 1.93869 A9 1.94654 -0.00071 0.00000 -0.00414 -0.00416 1.94238 A10 1.87652 0.00098 0.00000 0.00106 0.00106 1.87758 A11 1.86637 0.00215 0.00000 0.01055 0.01050 1.87687 A12 1.90654 0.00035 0.00000 0.00488 0.00488 1.91142 A13 1.92475 -0.00306 0.00000 -0.01862 -0.01862 1.90613 D1 3.11716 0.00289 0.00000 0.04646 0.04575 -3.12028 D2 1.03727 0.00338 0.00000 0.05279 0.05209 1.08936 D3 -1.09066 0.00276 0.00000 0.04603 0.04535 -1.04531 D4 1.06233 -0.00167 0.00000 -0.03115 -0.03126 1.03107 D5 -1.01756 -0.00118 0.00000 -0.02482 -0.02492 -1.04248 D6 3.13770 -0.00180 0.00000 -0.03158 -0.03166 3.10604 D7 -1.00591 -0.00164 0.00000 -0.02701 -0.02623 -1.03214 D8 -3.08580 -0.00114 0.00000 -0.02068 -0.01989 -3.10569 D9 1.06947 -0.00177 0.00000 -0.02744 -0.02663 1.04284 D10 -3.14159 -0.00083 0.00000 -0.03148 -0.02956 3.11204 D11 -1.06031 -0.00434 0.00000 -0.02215 -0.02429 -1.08460 D12 0.99985 0.00511 0.00000 0.05094 0.05116 1.05101 Item Value Threshold Converged? Maximum Force 0.017882 0.000450 NO RMS Force 0.004597 0.000300 NO Maximum Displacement 0.136709 0.001800 NO RMS Displacement 0.051161 0.001200 NO Predicted change in Energy=-2.148573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:27:29 2007, MaxMem= 6291456 cpu: 0.3 (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 0.026784 -0.027064 -0.016106 2 6 0 -0.013404 -0.005527 1.494403 3 17 0 1.654498 0.012222 2.142180 4 1 0 -0.504145 -0.884636 1.882070 5 1 0 -0.513729 0.877518 1.860429 6 8 0 -1.313066 -0.010883 -0.421487 7 1 0 0.568140 -0.909775 -0.350714 8 1 0 0.558597 0.852511 -0.369725 9 1 0 -1.352058 0.003032 -1.362484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511197 0.000000 3 Cl 2.703552 1.789365 0.000000 4 H 2.149508 1.078863 2.351968 0.000000 5 H 2.152164 1.078920 2.351453 1.762313 0.000000 6 O 1.399926 2.315121 3.921653 2.593101 2.575915 7 H 1.088213 2.135490 2.871371 2.477044 3.042041 8 H 1.086979 2.130349 2.866488 3.036063 2.474691 9 H 1.927393 3.154976 4.617590 3.469011 3.443065 6 7 8 9 6 O 0.000000 7 H 2.086134 0.000000 8 H 2.061857 1.762415 0.000000 9 H 0.941908 2.354582 2.314690 0.000000 Symmetry turned off by external request. Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 29.6798783 2.4893784 2.3641158 Leave Link 202 at Fri Oct 12 13:27:30 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 171 primitive gaussians, 89 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 160.3700127697 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Oct 12 13:27:30 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= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Leave Link 302 at Fri Oct 12 13:27:31 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 12 13:27:31 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -612.805863090045 Leave Link 401 at Fri Oct 12 13:27:31 2007, MaxMem= 6291456 cpu: 0.3 (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. Two-electron integral symmetry not used. IEnd= 45784 IEndB= 45784 NGot= 6291456 MDV= 6270323 LenX= 6270323 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: 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. E= -612.987695706178 DIIS: error= 3.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.987695706178 IErMin= 1 ErrMin= 3.79D-03 ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.630 Goal= None Shift= 0.000 GapD= 0.630 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.59D-04 MaxDP=6.20D-03 OVMax= 9.21D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.59D-04 CP: 1.00D+00 E= -612.989624495341 Delta-E= -0.001928789163 Rises=F Damp=F DIIS: error= 7.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.989624495341 IErMin= 2 ErrMin= 7.86D-04 ErrMax= 7.86D-04 EMaxC= 1.00D-01 BMatC= 9.59D-05 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 Coeff-Com: -0.245D+00 0.124D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.243D+00 0.124D+01 Gap= 0.624 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=2.24D-03 DE=-1.93D-03 OVMax= 3.90D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.01D-04 CP: 1.00D+00 1.31D+00 E= -612.989823998950 Delta-E= -0.000199503609 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.989823998950 IErMin= 3 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 5.10D-06 BMatP= 9.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.166D-01-0.224D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.165D-01-0.223D+00 0.121D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=5.34D-05 MaxDP=8.01D-04 DE=-2.00D-04 OVMax= 1.37D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 1.37D+00 1.36D+00 E= -612.989836436628 Delta-E= -0.000012437678 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.989836436628 IErMin= 4 ErrMin= 6.11D-05 ErrMax= 6.11D-05 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 5.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01-0.152D+00 0.244D+00 0.884D+00 Coeff: 0.242D-01-0.152D+00 0.244D+00 0.884D+00 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=2.74D-04 DE=-1.24D-05 OVMax= 4.47D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 9.55D-06 CP: 1.00D+00 1.38D+00 1.48D+00 1.12D+00 E= -612.989837750003 Delta-E= -0.000001313374 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.989837750003 IErMin= 5 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 7.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.233D-01-0.130D+00 0.121D-01 0.110D+01 Coeff: -0.149D-02 0.233D-01-0.130D+00 0.121D-01 0.110D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=1.28D-04 DE=-1.31D-06 OVMax= 2.01D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -612.989837764039 Delta-E= -0.000000014036 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.989837764039 IErMin= 1 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 4.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=1.28D-04 DE=-1.40D-08 OVMax= 4.43D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 E= -612.989837773961 Delta-E= -0.000000009922 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.989837773961 IErMin= 2 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 4.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-01 0.937D+00 Coeff: 0.632D-01 0.937D+00 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=1.08D-05 DE=-9.92D-09 OVMax= 1.97D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 1.00D+00 1.34D+00 E= -612.989837776178 Delta-E= -0.000000002217 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.989837776178 IErMin= 3 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D+00 0.631D-01 0.124D+01 Coeff: -0.298D+00 0.631D-01 0.124D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=5.89D-07 MaxDP=1.06D-05 DE=-2.22D-09 OVMax= 1.97D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.73D+00 1.32D+00 E= -612.989837776928 Delta-E= -0.000000000750 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.989837776928 IErMin= 4 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 6.38D-12 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-01-0.269D-01 0.956D-01 0.956D+00 Coeff: -0.243D-01-0.269D-01 0.956D-01 0.956D+00 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=9.75D-07 DE=-7.50D-10 OVMax= 1.87D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.31D-08 CP: 1.00D+00 1.75D+00 1.37D+00 1.16D+00 E= -612.989837776933 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.08D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.989837776933 IErMin= 5 ErrMin= 9.08D-08 ErrMax= 9.08D-08 EMaxC= 1.00D-01 BMatC= 7.61D-13 BMatP= 6.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-01-0.517D-02-0.139D+00-0.173D-01 0.113D+01 Coeff: 0.327D-01-0.517D-02-0.139D+00-0.173D-01 0.113D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=3.53D-07 DE=-4.43D-12 OVMax= 6.24D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 7.49D-09 CP: 1.00D+00 1.76D+00 1.39D+00 1.31D+00 1.25D+00 E= -612.989837776925 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -612.989837776933 IErMin= 6 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D-01 BMatC= 3.04D-14 BMatP= 7.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-02 0.528D-03-0.257D-01-0.526D-01 0.156D+00 0.916D+00 Coeff: 0.601D-02 0.528D-03-0.257D-01-0.526D-01 0.156D+00 0.916D+00 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=5.35D-08 DE= 7.84D-12 OVMax= 7.91D-08 SCF Done: E(RHF) = -612.989837777 A.U. after 11 cycles Convg = 0.3935D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126320522480D+02 PE=-1.775577592033D+03 EE= 3.895856892385D+02 Leave Link 502 at Fri Oct 12 13:27:37 2007, MaxMem= 6291456 cpu: 9.4 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 13:27:37 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 Fri Oct 12 13:27:37 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral first 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 Fri Oct 12 13:27:40 2007, MaxMem= 6291456 cpu: 4.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-3.24522199D-01-4.89549393D-03-8.46054341D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001125140 0.004300624 0.003613740 2 6 0.001363348 -0.000787656 0.002650698 3 17 0.001835195 -0.000114816 0.002248059 4 1 -0.000056476 0.000095141 -0.000052232 5 1 0.000008252 -0.000130164 -0.000747153 6 8 0.003173559 -0.002696011 -0.003306476 7 1 -0.003323815 0.000110048 -0.001836449 8 1 0.000282292 -0.000670961 -0.001258911 9 1 -0.002157216 -0.000106207 -0.001311276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300624 RMS 0.001948932 Leave Link 716 at Fri Oct 12 13:27:40 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004731681 RMS 0.001914526 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 6.19D-01 RLast= 1.89D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00483 0.01712 0.05759 0.05791 0.06051 Eigenvalues --- 0.06193 0.11567 0.13703 0.15906 0.16000 Eigenvalues --- 0.16339 0.21605 0.24760 0.27318 0.32016 Eigenvalues --- 0.35239 0.35855 0.36031 0.36134 0.45857 Eigenvalues --- 0.594621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.61983634D-05. Quartic linear search produced a step of -0.26957. Iteration 1 RMS(Cart)= 0.01504711 RMS(Int)= 0.00023505 Iteration 2 RMS(Cart)= 0.00013331 RMS(Int)= 0.00020909 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85575 0.00400 0.00518 0.00391 0.00909 2.86484 R2 2.64548 0.00033 -0.00075 0.00136 0.00060 2.64608 R3 2.05643 -0.00118 -0.00337 0.00132 -0.00205 2.05438 R4 2.05409 0.00000 -0.00033 0.00038 0.00004 2.05414 R5 3.38141 0.00252 0.00166 0.00505 0.00671 3.38812 R6 2.03876 -0.00007 0.00000 -0.00014 -0.00014 2.03861 R7 2.03886 -0.00036 0.00094 -0.00177 -0.00084 2.03803 R8 1.77995 0.00140 0.00041 0.00127 0.00168 1.78163 A1 1.83778 0.00473 0.02240 -0.00882 0.01374 1.85153 A2 1.90936 0.00073 0.00135 0.00149 0.00243 1.91179 A3 1.90356 0.00027 0.00476 0.00614 0.01126 1.91482 A4 1.97846 -0.00452 -0.02887 0.00078 -0.02808 1.95037 A5 1.94411 -0.00095 0.00230 0.00118 0.00418 1.94830 A6 1.88910 -0.00002 -0.00187 -0.00055 -0.00227 1.88683 A7 1.91474 0.00374 0.00450 0.00831 0.01283 1.92757 A8 1.93869 -0.00048 -0.00130 -0.00066 -0.00199 1.93670 A9 1.94238 -0.00154 0.00112 -0.00837 -0.00725 1.93513 A10 1.87758 -0.00130 -0.00029 -0.00183 -0.00212 1.87546 A11 1.87687 -0.00083 -0.00283 0.00294 0.00015 1.87702 A12 1.91142 0.00041 -0.00132 -0.00004 -0.00138 1.91004 A13 1.90613 0.00374 0.00502 0.01138 0.01639 1.92252 D1 -3.12028 -0.00132 -0.01233 -0.01182 -0.02402 3.13889 D2 1.08936 -0.00180 -0.01404 -0.01444 -0.02835 1.06101 D3 -1.04531 -0.00091 -0.01222 -0.00805 -0.02016 -1.06547 D4 1.03107 0.00088 0.00843 -0.00838 0.00010 1.03116 D5 -1.04248 0.00040 0.00672 -0.01100 -0.00424 -1.04672 D6 3.10604 0.00129 0.00853 -0.00461 0.00395 3.10999 D7 -1.03214 0.00032 0.00707 -0.01217 -0.00525 -1.03739 D8 -3.10569 -0.00016 0.00536 -0.01479 -0.00959 -3.11527 D9 1.04284 0.00073 0.00718 -0.00840 -0.00140 1.04144 D10 3.11204 0.00047 0.00797 0.00508 0.01259 3.12462 D11 -1.08460 0.00192 0.00655 0.00159 0.00864 -1.07596 D12 1.05101 -0.00215 -0.01379 0.00234 -0.01149 1.03952 Item Value Threshold Converged? Maximum Force 0.004732 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.039088 0.001800 NO RMS Displacement 0.015042 0.001200 NO Predicted change in Energy=-2.666414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:27:41 2007, MaxMem= 6291456 cpu: 0.1 (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 0.025453 -0.016191 -0.014724 2 6 0 -0.006977 -0.003645 1.500886 3 17 0 1.659255 -0.001845 2.162864 4 1 0 -0.506264 -0.880040 1.883544 5 1 0 -0.503351 0.880910 1.867337 6 8 0 -1.311372 -0.020326 -0.431343 7 1 0 0.557612 -0.899173 -0.359689 8 1 0 0.555429 0.860847 -0.377359 9 1 0 -1.358167 -0.013137 -1.372949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516009 0.000000 3 Cl 2.722390 1.792916 0.000000 4 H 2.152296 1.078787 2.353448 0.000000 5 H 2.150948 1.078477 2.354455 1.761027 0.000000 6 O 1.400246 2.331359 3.943967 2.597308 2.597894 7 H 1.087130 2.140671 2.895184 2.482800 3.042036 8 H 1.087003 2.142767 2.900931 3.044596 2.481950 9 H 1.938863 3.175647 4.648327 3.475919 3.468355 6 7 8 9 6 O 0.000000 7 H 2.066545 0.000000 8 H 2.065025 1.760110 0.000000 9 H 0.942796 2.341359 2.327423 0.000000 Symmetry turned off by external request. Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 29.8994149 2.4591912 2.3379787 Leave Link 202 at Fri Oct 12 13:27:42 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 171 primitive gaussians, 89 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 159.8320754501 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Oct 12 13:27:42 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= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Leave Link 302 at Fri Oct 12 13:27:42 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 12 13:27:43 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -612.805806278373 Leave Link 401 at Fri Oct 12 13:27:43 2007, MaxMem= 6291456 cpu: 0.3 (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. Two-electron integral symmetry not used. IEnd= 45784 IEndB= 45784 NGot= 6291456 MDV= 6270323 LenX= 6270323 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: 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. E= -612.989906436146 DIIS: error= 8.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.989906436146 IErMin= 1 ErrMin= 8.60D-04 ErrMax= 8.60D-04 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=2.17D-03 OVMax= 2.99D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.50D-04 CP: 1.00D+00 E= -612.990078523746 Delta-E= -0.000172087601 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.990078523746 IErMin= 2 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.223D+00 0.122D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.223D+00 0.122D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=1.02D-03 DE=-1.72D-04 OVMax= 1.50D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.86D-05 CP: 1.00D+00 1.34D+00 E= -612.990097924051 Delta-E= -0.000019400305 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.990097924051 IErMin= 3 ErrMin= 7.04D-05 ErrMax= 7.04D-05 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 8.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-01-0.208D-01 0.105D+01 Coeff: -0.294D-01-0.208D-01 0.105D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=3.26D-04 DE=-1.94D-05 OVMax= 4.66D-04 Cycle 4 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 1.42D+00 1.32D+00 E= -612.990099496451 Delta-E= -0.000001572400 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.990099496451 IErMin= 4 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 7.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-01-0.177D+00 0.135D+00 0.101D+01 Coeff: 0.279D-01-0.177D+00 0.135D+00 0.101D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.87D-04 DE=-1.57D-06 OVMax= 2.29D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 4.01D-06 CP: 1.00D+00 1.45D+00 1.54D+00 1.15D+00 E= -612.990099908995 Delta-E= -0.000000412544 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.990099908995 IErMin= 5 ErrMin= 7.21D-06 ErrMax= 7.21D-06 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02 0.126D-01-0.103D+00-0.585D-01 0.115D+01 Coeff: 0.106D-02 0.126D-01-0.103D+00-0.585D-01 0.115D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=4.94D-05 DE=-4.13D-07 OVMax= 7.92D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -612.990099184635 Delta-E= 0.000000724360 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.990099184635 IErMin= 1 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=4.94D-05 DE= 7.24D-07 OVMax= 1.41D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.88D-07 CP: 1.00D+00 E= -612.990099186020 Delta-E= -0.000000001385 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.990099186020 IErMin= 2 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-01 0.945D+00 Coeff: 0.550D-01 0.945D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=3.66D-06 DE=-1.39D-09 OVMax= 6.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.35D+00 E= -612.990099186323 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.990099186323 IErMin= 3 ErrMin= 4.62D-07 ErrMax= 4.62D-07 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D+00 0.387D-01 0.121D+01 Coeff: -0.253D+00 0.387D-01 0.121D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.71D-06 DE=-3.04D-10 OVMax= 6.32D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.23D-08 CP: 1.00D+00 1.72D+00 1.43D+00 E= -612.990099186331 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.990099186331 IErMin= 4 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 3.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01-0.599D-01 0.125D+00 0.962D+00 Coeff: -0.267D-01-0.599D-01 0.125D+00 0.962D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=8.13D-07 DE=-7.28D-12 OVMax= 1.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.78D+00 1.52D+00 1.21D+00 E= -612.990099186321 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -612.990099186331 IErMin= 5 ErrMin= 3.07D-08 ErrMax= 3.07D-08 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-01-0.376D-02-0.130D+00-0.709D-02 0.111D+01 Coeff: 0.268D-01-0.376D-02-0.130D+00-0.709D-02 0.111D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=2.75D-07 DE= 9.55D-12 OVMax= 3.80D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 4.05D-09 CP: 1.00D+00 1.79D+00 1.56D+00 1.35D+00 1.24D+00 E= -612.990099186306 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 6.16D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -612.990099186331 IErMin= 6 ErrMin= 6.16D-09 ErrMax= 6.16D-09 EMaxC= 1.00D-01 BMatC= 6.89D-15 BMatP= 1.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02 0.304D-02-0.146D-01-0.552D-01 0.508D-01 0.101D+01 Coeff: 0.300D-02 0.304D-02-0.146D-01-0.552D-01 0.508D-01 0.101D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=5.19D-08 DE= 1.52D-11 OVMax= 7.19D-08 SCF Done: E(RHF) = -612.990099186 A.U. after 11 cycles Convg = 0.2780D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126079536520D+02 PE=-1.774480670716D+03 EE= 3.890505424277D+02 Leave Link 502 at Fri Oct 12 13:27:48 2007, MaxMem= 6291456 cpu: 9.4 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 13:27:49 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 12 13:27:49 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral first 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 Fri Oct 12 13:27:52 2007, MaxMem= 6291456 cpu: 4.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-3.24753284D-01 5.98979804D-03-8.46855869D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203689 -0.000228558 0.000126123 2 6 -0.000191421 0.000055576 -0.000036895 3 17 -0.000304813 0.000077631 -0.000062354 4 1 0.000106654 -0.000011712 -0.000251999 5 1 0.000113325 0.000181152 0.000092670 6 8 0.000481937 -0.000060383 0.000263512 7 1 -0.000400391 0.000086096 -0.000350253 8 1 -0.000135662 -0.000033643 0.000070007 9 1 0.000126682 -0.000066158 0.000149189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481937 RMS 0.000196797 Leave Link 716 at Fri Oct 12 13:27:52 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000703472 RMS 0.000230291 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.80D-01 RLast= 6.38D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00484 0.01709 0.05720 0.05776 0.06021 Eigenvalues --- 0.06105 0.11456 0.13614 0.15832 0.16003 Eigenvalues --- 0.16452 0.21404 0.24819 0.27708 0.33110 Eigenvalues --- 0.35254 0.35838 0.36025 0.36172 0.46294 Eigenvalues --- 0.596031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.94327519D-06. Quartic linear search produced a step of -0.00143. Iteration 1 RMS(Cart)= 0.00232741 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86484 -0.00025 -0.00001 -0.00065 -0.00066 2.86418 R2 2.64608 -0.00070 0.00000 -0.00150 -0.00150 2.64458 R3 2.05438 -0.00015 0.00000 -0.00044 -0.00044 2.05394 R4 2.05414 -0.00012 0.00000 -0.00032 -0.00032 2.05381 R5 3.38812 -0.00031 -0.00001 -0.00098 -0.00099 3.38713 R6 2.03861 -0.00013 0.00000 -0.00036 -0.00036 2.03825 R7 2.03803 0.00013 0.00000 0.00032 0.00032 2.03835 R8 1.78163 -0.00016 0.00000 -0.00022 -0.00022 1.78140 A1 1.85153 -0.00043 -0.00002 -0.00233 -0.00235 1.84918 A2 1.91179 0.00056 0.00000 0.00424 0.00423 1.91603 A3 1.91482 0.00002 -0.00002 0.00053 0.00051 1.91533 A4 1.95037 -0.00023 0.00004 -0.00340 -0.00336 1.94701 A5 1.94830 0.00015 -0.00001 -0.00003 -0.00003 1.94826 A6 1.88683 -0.00005 0.00000 0.00111 0.00111 1.88794 A7 1.92757 0.00014 -0.00002 0.00072 0.00070 1.92827 A8 1.93670 -0.00032 0.00000 -0.00183 -0.00183 1.93488 A9 1.93513 0.00011 0.00001 0.00057 0.00058 1.93571 A10 1.87546 0.00008 0.00000 0.00033 0.00033 1.87579 A11 1.87702 -0.00017 0.00000 -0.00130 -0.00130 1.87572 A12 1.91004 0.00017 0.00000 0.00154 0.00154 1.91158 A13 1.92252 -0.00021 -0.00002 -0.00094 -0.00096 1.92156 D1 3.13889 -0.00003 0.00003 0.00070 0.00074 3.13963 D2 1.06101 -0.00001 0.00004 0.00100 0.00104 1.06205 D3 -1.06547 -0.00008 0.00003 -0.00009 -0.00006 -1.06553 D4 1.03116 0.00018 0.00000 0.00381 0.00381 1.03497 D5 -1.04672 0.00020 0.00001 0.00411 0.00412 -1.04261 D6 3.10999 0.00014 -0.00001 0.00302 0.00301 3.11300 D7 -1.03739 -0.00010 0.00001 -0.00041 -0.00040 -1.03779 D8 -3.11527 -0.00008 0.00001 -0.00011 -0.00010 -3.11537 D9 1.04144 -0.00015 0.00000 -0.00120 -0.00120 1.04024 D10 3.12462 -0.00011 -0.00002 0.00134 0.00132 3.12595 D11 -1.07596 0.00017 -0.00001 0.00315 0.00314 -1.07282 D12 1.03952 0.00005 0.00002 0.00215 0.00217 1.04169 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.006844 0.001800 NO RMS Displacement 0.002327 0.001200 NO Predicted change in Energy=-4.978272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:27:52 2007, MaxMem= 6291456 cpu: 0.1 (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 0.026622 -0.016302 -0.014670 2 6 0 -0.007005 -0.003349 1.500561 3 17 0 1.657749 -0.000714 2.164829 4 1 0 -0.506205 -0.880452 1.881167 5 1 0 -0.503288 0.881458 1.867027 6 8 0 -1.310090 -0.020045 -0.428978 7 1 0 0.555232 -0.899687 -0.363311 8 1 0 0.556027 0.860743 -0.377608 9 1 0 -1.357424 -0.014253 -1.370449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515659 0.000000 3 Cl 2.722321 1.792391 0.000000 4 H 2.150548 1.078597 2.353104 0.000000 5 H 2.151177 1.078646 2.353083 1.761969 0.000000 6 O 1.399452 2.328397 3.941608 2.592933 2.595241 7 H 1.086899 2.143258 2.900895 2.482882 3.044233 8 H 1.086831 2.142704 2.901704 3.043381 2.482129 9 H 1.937454 3.172767 4.646466 3.471006 3.465992 6 7 8 9 6 O 0.000000 7 H 2.063373 0.000000 8 H 2.064175 1.760489 0.000000 9 H 0.942678 2.335931 2.326510 0.000000 Symmetry turned off by external request. Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 29.9086049 2.4613957 2.3400774 Leave Link 202 at Fri Oct 12 13:27:53 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 171 primitive gaussians, 89 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 159.8881240594 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Oct 12 13:27:54 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= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Leave Link 302 at Fri Oct 12 13:27:54 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 12 13:27:54 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 12 13:27:55 2007, MaxMem= 6291456 cpu: 0.1 (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. Two-electron integral symmetry not used. IEnd= 45784 IEndB= 45784 NGot= 6291456 MDV= 6270323 LenX= 6270323 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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. E= -612.990098920379 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.990098920379 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 2.68D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=2.16D-04 OVMax= 4.07D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 E= -612.990102538860 Delta-E= -0.000003618481 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.990102538860 IErMin= 2 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 2.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D+00 0.120D+01 Coeff: -0.203D+00 0.120D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=7.87D-06 MaxDP=1.12D-04 DE=-3.62D-06 OVMax= 1.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.88D-06 CP: 1.00D+00 1.32D+00 E= -612.990102917664 Delta-E= -0.000000378805 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.990102917664 IErMin= 3 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-01 0.116D+00 0.941D+00 Coeff: -0.571D-01 0.116D+00 0.941D+00 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=4.46D-05 DE=-3.79D-07 OVMax= 5.16D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.40D+00 1.19D+00 E= -612.990102948392 Delta-E= -0.000000030727 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.990102948392 IErMin= 4 ErrMin= 4.04D-06 ErrMax= 4.04D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01-0.133D+00 0.274D-01 0.108D+01 Coeff: 0.210D-01-0.133D+00 0.274D-01 0.108D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.12D-05 DE=-3.07D-08 OVMax= 2.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.21D-07 CP: 1.00D+00 1.43D+00 1.38D+00 1.22D+00 E= -612.990102952958 Delta-E= -0.000000004567 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.990102952958 IErMin= 5 ErrMin= 7.36D-07 ErrMax= 7.36D-07 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.347D-02-0.559D-01-0.246D-01 0.108D+01 Coeff: 0.270D-02-0.347D-02-0.559D-01-0.246D-01 0.108D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=6.02D-06 DE=-4.57D-09 OVMax= 6.23D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.43D+00 1.41D+00 1.34D+00 1.36D+00 E= -612.990102953227 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.990102953227 IErMin= 6 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.132D-01-0.548D-02-0.109D+00 0.452D-01 0.106D+01 Coeff: -0.194D-02 0.132D-01-0.548D-02-0.109D+00 0.452D-01 0.106D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.69D-06 DE=-2.69D-10 OVMax= 2.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 1.44D+00 1.42D+00 1.36D+00 1.56D+00 CP: 1.22D+00 E= -612.990102953250 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.990102953250 IErMin= 7 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-03 0.139D-02 0.599D-02-0.562D-02-0.119D+00 0.861D-01 Coeff-Com: 0.103D+01 Coeff: -0.441D-03 0.139D-02 0.599D-02-0.562D-02-0.119D+00 0.861D-01 Coeff: 0.103D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=5.29D-07 DE=-2.27D-11 OVMax= 7.82D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.44D+00 1.42D+00 1.37D+00 1.61D+00 CP: 1.40D+00 1.23D+00 E= -612.990102953210 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -612.990102953250 IErMin= 8 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 7.59D-14 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.111D-02-0.226D-03 0.842D-02 0.915D-02-0.846D-01 Coeff-Com: -0.967D-01 0.116D+01 Coeff: 0.191D-03-0.111D-02-0.226D-03 0.842D-02 0.915D-02-0.846D-01 Coeff: -0.967D-01 0.116D+01 Gap= 0.623 Goal= None Shift= 0.000 RMSDP=9.27D-09 MaxDP=1.47D-07 DE= 3.98D-11 OVMax= 2.18D-07 SCF Done: E(RHF) = -612.990102953 A.U. after 8 cycles Convg = 0.9272D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126132589373D+02 PE=-1.774598263941D+03 EE= 3.891067779910D+02 Leave Link 502 at Fri Oct 12 13:27:59 2007, MaxMem= 6291456 cpu: 7.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 13:27:59 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 Fri Oct 12 13:28:00 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral first 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 Fri Oct 12 13:28:02 2007, MaxMem= 6291456 cpu: 4.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-3.25257662D-01 4.37100786D-03-8.49387212D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023876 -0.000059826 0.000071231 2 6 0.000184326 -0.000072596 0.000003698 3 17 0.000016010 0.000000357 0.000045474 4 1 -0.000019996 -0.000002005 -0.000011250 5 1 -0.000009284 -0.000022853 -0.000100829 6 8 -0.000296193 0.000143769 -0.000154506 7 1 0.000122212 0.000042502 0.000117808 8 1 0.000038134 0.000026614 0.000022049 9 1 -0.000059085 -0.000055962 0.000006324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296193 RMS 0.000093158 Leave Link 716 at Fri Oct 12 13:28:02 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000382987 RMS 0.000091747 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 7.57D-01 RLast= 1.05D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00483 0.01636 0.05698 0.05783 0.06104 Eigenvalues --- 0.06430 0.11996 0.14102 0.15546 0.16300 Eigenvalues --- 0.16944 0.20697 0.24705 0.27946 0.32922 Eigenvalues --- 0.35276 0.35808 0.36018 0.36186 0.51527 Eigenvalues --- 0.596131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.95263806D-07. Quartic linear search produced a step of -0.19503. Iteration 1 RMS(Cart)= 0.00057526 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86418 -0.00007 0.00013 -0.00035 -0.00022 2.86396 R2 2.64458 0.00038 0.00029 0.00029 0.00058 2.64516 R3 2.05394 -0.00001 0.00009 -0.00014 -0.00006 2.05388 R4 2.05381 0.00003 0.00006 -0.00001 0.00005 2.05387 R5 3.38713 0.00003 0.00019 -0.00016 0.00004 3.38716 R6 2.03825 0.00001 0.00007 -0.00008 -0.00001 2.03825 R7 2.03835 -0.00005 -0.00006 -0.00003 -0.00009 2.03826 R8 1.78140 0.00000 0.00004 -0.00006 -0.00002 1.78138 A1 1.84918 0.00006 0.00046 -0.00027 0.00018 1.84936 A2 1.91603 -0.00016 -0.00083 0.00015 -0.00068 1.91535 A3 1.91533 -0.00002 -0.00010 -0.00017 -0.00027 1.91506 A4 1.94701 0.00011 0.00065 0.00024 0.00090 1.94791 A5 1.94826 -0.00002 0.00001 0.00001 0.00001 1.94828 A6 1.88794 0.00001 -0.00022 0.00004 -0.00018 1.88776 A7 1.92827 0.00012 -0.00014 0.00071 0.00057 1.92884 A8 1.93488 -0.00001 0.00036 -0.00053 -0.00017 1.93471 A9 1.93571 -0.00015 -0.00011 -0.00066 -0.00078 1.93493 A10 1.87579 -0.00002 -0.00006 0.00026 0.00020 1.87598 A11 1.87572 0.00002 0.00025 -0.00013 0.00013 1.87584 A12 1.91158 0.00005 -0.00030 0.00040 0.00010 1.91167 A13 1.92156 0.00011 0.00019 0.00029 0.00048 1.92204 D1 3.13963 0.00004 -0.00014 0.00080 0.00065 3.14028 D2 1.06205 0.00000 -0.00020 0.00035 0.00015 1.06220 D3 -1.06553 0.00005 0.00001 0.00067 0.00068 -1.06485 D4 1.03497 -0.00005 -0.00074 0.00058 -0.00016 1.03482 D5 -1.04261 -0.00009 -0.00080 0.00014 -0.00066 -1.04327 D6 3.11300 -0.00004 -0.00059 0.00046 -0.00013 3.11287 D7 -1.03779 0.00004 0.00008 0.00055 0.00063 -1.03716 D8 -3.11537 0.00000 0.00002 0.00011 0.00013 -3.11524 D9 1.04024 0.00005 0.00023 0.00043 0.00066 1.04090 D10 3.12595 0.00006 -0.00026 0.00186 0.00160 3.12755 D11 -1.07282 -0.00003 -0.00061 0.00201 0.00139 -1.07143 D12 1.04169 0.00006 -0.00042 0.00223 0.00180 1.04349 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-5.326058D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0004 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.7924 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0786 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0786 -DE/DX = 0.0 ! ! R8 R(6,9) 0.9427 -DE/DX = 0.0 ! ! A1 A(2,1,6) 105.95 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 109.7802 -DE/DX = -0.0002 ! ! A3 A(2,1,8) 109.7404 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.5557 -DE/DX = 0.0001 ! ! A5 A(6,1,8) 111.6272 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.1709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4815 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 110.8603 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.908 -DE/DX = -0.0001 ! ! A10 A(3,2,4) 107.4747 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4707 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.5253 -DE/DX = 0.0 ! ! A13 A(1,6,9) 110.0974 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 179.8875 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.8509 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -61.0503 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 59.2997 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) -59.737 -DE/DX = -0.0001 ! ! D6 D(7,1,2,5) 178.3618 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -59.461 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -178.4977 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) 59.6011 -DE/DX = 0.0001 ! ! D10 D(2,1,6,9) 179.1036 -DE/DX = 0.0001 ! ! D11 D(7,1,6,9) -61.4683 -DE/DX = 0.0 ! ! D12 D(8,1,6,9) 59.6843 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 9 0.068 Angstoms. Leave Link 103 at Fri Oct 12 13:28:02 2007, MaxMem= 6291456 cpu: 0.1 (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 0.026622 -0.016302 -0.014670 2 6 0 -0.007005 -0.003349 1.500561 3 17 0 1.657749 -0.000714 2.164829 4 1 0 -0.506205 -0.880452 1.881167 5 1 0 -0.503288 0.881458 1.867027 6 8 0 -1.310090 -0.020045 -0.428978 7 1 0 0.555232 -0.899687 -0.363311 8 1 0 0.556027 0.860743 -0.377608 9 1 0 -1.357424 -0.014253 -1.370449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515659 0.000000 3 Cl 2.722321 1.792391 0.000000 4 H 2.150548 1.078597 2.353104 0.000000 5 H 2.151177 1.078646 2.353083 1.761969 0.000000 6 O 1.399452 2.328397 3.941608 2.592933 2.595241 7 H 1.086899 2.143258 2.900895 2.482882 3.044233 8 H 1.086831 2.142704 2.901704 3.043381 2.482129 9 H 1.937454 3.172767 4.646466 3.471006 3.465992 6 7 8 9 6 O 0.000000 7 H 2.063373 0.000000 8 H 2.064175 1.760489 0.000000 9 H 0.942678 2.335931 2.326510 0.000000 Symmetry turned off by external request. Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 29.9086049 2.4613957 2.3400774 Leave Link 202 at Fri Oct 12 13:28:04 2007, MaxMem= 6291456 cpu: 0.1 (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. ********************************************************************** Alpha occ. eigenvalues -- -104.81092 -20.57446 -11.29319 -11.29128 -10.54500 Alpha occ. eigenvalues -- -8.01432 -8.01113 -8.01106 -1.38416 -1.13862 Alpha occ. eigenvalues -- -0.98784 -0.84645 -0.71781 -0.68300 -0.61097 Alpha occ. eigenvalues -- -0.58118 -0.53624 -0.51931 -0.45839 -0.43613 Alpha occ. eigenvalues -- -0.43427 Alpha virt. eigenvalues -- 0.18824 0.23879 0.25878 0.28375 0.29982 Alpha virt. eigenvalues -- 0.33889 0.36010 0.41077 0.58856 0.64637 Alpha virt. eigenvalues -- 0.65657 0.68236 0.69555 0.74670 0.80264 Alpha virt. eigenvalues -- 0.83746 0.87182 0.90001 1.03891 1.07904 Alpha virt. eigenvalues -- 1.10073 1.12924 1.14578 1.15792 1.17617 Alpha virt. eigenvalues -- 1.20426 1.21261 1.22574 1.26154 1.36604 Alpha virt. eigenvalues -- 1.41160 1.44224 1.60539 1.66277 1.67322 Alpha virt. eigenvalues -- 1.85385 1.92087 1.93176 2.00592 2.16526 Alpha virt. eigenvalues -- 2.23902 2.24341 2.37531 2.39512 2.41346 Alpha virt. eigenvalues -- 2.50731 2.53076 2.62898 2.64583 2.74106 Alpha virt. eigenvalues -- 2.89179 2.90443 2.94798 3.01658 3.05050 Alpha virt. eigenvalues -- 3.14323 3.15834 3.22841 3.34535 3.59474 Alpha virt. eigenvalues -- 3.68822 3.75213 3.87114 3.90282 4.33903 Alpha virt. eigenvalues -- 4.63539 4.77338 4.96927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.692637 0.324158 -0.063279 -0.034762 -0.034668 0.200540 2 C 0.324158 5.117971 0.204948 0.397676 0.397533 -0.056128 3 Cl -0.063279 0.204948 17.054278 -0.045229 -0.045217 0.002853 4 H -0.034762 0.397676 -0.045229 0.528174 -0.028301 0.002529 5 H -0.034668 0.397533 -0.045217 -0.028301 0.528336 0.002593 6 O 0.200540 -0.056128 0.002853 0.002529 0.002593 8.251359 7 H 0.413151 -0.047343 0.002454 -0.005688 0.004738 -0.038600 8 H 0.412974 -0.047069 0.002399 0.004749 -0.005696 -0.038321 9 H -0.024478 0.005865 -0.000201 -0.000165 -0.000162 0.316725 7 8 9 1 C 0.413151 0.412974 -0.024478 2 C -0.047343 -0.047069 0.005865 3 Cl 0.002454 0.002399 -0.000201 4 H -0.005688 0.004749 -0.000165 5 H 0.004738 -0.005696 -0.000162 6 O -0.038600 -0.038321 0.316725 7 H 0.604254 -0.046275 -0.003440 8 H -0.046275 0.604436 -0.003729 9 H -0.003440 -0.003729 0.364291 Mulliken atomic charges: 1 1 C 0.113726 2 C -0.297610 3 Cl -0.113005 4 H 0.181017 5 H 0.180845 6 O -0.643550 7 H 0.116751 8 H 0.116533 9 H 0.345294 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.347010 2 C 0.064251 3 Cl -0.113005 4 H 0.000000 5 H 0.000000 6 O -0.298256 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 682.2548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8267 Y= 0.0111 Z= -2.1589 Tot= 2.3118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7204 YY= -31.4916 ZZ= -31.1618 XY= -0.0409 XZ= -2.6379 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5958 YY= 1.6330 ZZ= 1.9628 XY= -0.0409 XZ= -2.6379 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.0482 YYY= 0.7631 ZZZ= -117.2692 XYY= -14.4386 XXY= 0.3264 XXZ= -41.3611 XZZ= -27.4928 YZZ= 0.1938 YYZ= -34.0260 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.0638 YYYY= -44.2361 ZZZZ= -521.9247 XXXY= -0.4362 XXXZ= -140.4697 YYYX= -0.4205 YYYZ= -0.0205 ZZZX= -157.4250 ZZZY= -0.0207 XXYY= -61.6634 XXZZ= -135.3462 YYZZ= -90.7809 XXYZ= 0.0285 YYXZ= -52.1637 ZZXY= -0.0127 N-N= 1.598881240594D+02 E-N=-1.774598264227D+03 KE= 6.126132589373D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 12 13:28:04 2007, MaxMem= 6291456 cpu: 0.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l9999.exe) 1\1\GINC-TOLKIEN\FOpt\RHF\6-31G(d,p)\C2H5Cl1O1\PMOUSAW\12-Oct-2007\0\\ #p opt hf/6-31g(d,p) nosymm geom=connectivity\\2-ClEtOH\\0,1\C,0.02662 2319,-0.016301845,-0.014669619\C,-0.0070053396,-0.0033486468,1.5005613 352\Cl,1.6577492914,-0.0007144014,2.1648288642\H,-0.5062051472,-0.8804 518168,1.8811672237\H,-0.5032883103,0.8814584075,1.867026928\O,-1.3100 897583,-0.0200451534,-0.4289781873\H,0.5552319879,-0.8996870231,-0.363 3113122\H,0.5560272365,0.860743266,-0.3776084594\H,-1.3574242534,-0.01 42534216,-1.3704493163\\Version=AM64L-G03RevD.01\HF=-612.990103\RMSD=9 .272e-09\RMSF=9.316e-05\Thermal=0.\Dipole=-0.3252577,0.004371,-0.84938 72\PG=C01 [X(C2H5Cl1O1)]\\@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 6.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 12 13:28:05 2007.