Entering Gaussian System, Link 0=g03 Input=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-9.com Output=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-9.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-9659.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 9661. 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=9-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 13:34:53 2007, MaxMem= 6291456 cpu: 1.5 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l101.exe) -------- 9-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 3 D2 0 O 1 B5 2 A4 3 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 1.54 B2 1.76 B3 1.07 B4 1.07 B5 1.43 B6 1.07 B7 1.07 B8 0.96 A1 109.47123 A2 109.47124 A3 109.47124 A4 109.47123 A5 109.47123 A6 109.4712 A7 109.49998 D1 -120.00002 D2 120.00002 D3 52.50003 D4 119.99996 D5 -120.00002 D6 67.49995 6 tetrahedral angles replaced. 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 13:34:53 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 Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.43 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.76 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,9) 109.5 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.5 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -67.5 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 172.5 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -67.4999 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 172.5 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 52.5001 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 172.5 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 52.5 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -67.4999 estimate D2E/DX2 ! ! D10 D(2,1,6,9) 67.5 estimate D2E/DX2 ! ! D11 D(7,1,6,9) -172.5001 estimate D2E/DX2 ! ! D12 D(8,1,6,9) -52.5001 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 13:34:54 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 1.540000 3 17 0 1.659344 0.000000 2.126667 4 1 0 -0.504403 -0.873651 1.896667 5 1 0 -0.504403 0.873651 1.896667 6 8 0 0.820742 -1.069613 -0.476667 7 1 0 0.386054 0.932015 -0.356666 8 1 0 -1.000175 -0.131675 -0.356667 9 1 0 0.411653 -1.909843 -0.256986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 Cl 2.697431 1.760000 0.000000 4 H 2.148263 1.070000 2.344775 0.000000 5 H 2.148263 1.070000 2.344775 1.747302 0.000000 6 O 1.430000 2.425827 2.936779 2.725275 3.341406 7 H 1.070000 2.148263 2.942254 3.021730 2.423598 8 H 1.070000 2.148263 3.641061 2.423599 2.516740 9 H 1.970533 2.654452 3.299399 2.559506 3.636649 6 7 8 9 6 O 0.000000 7 H 2.051796 0.000000 8 H 2.051796 1.747303 0.000000 9 H 0.960000 2.843721 2.272681 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): 12.1548916 3.7493258 3.1306119 Leave Link 202 at Fri Oct 12 13:34:54 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 165.8604078882 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 13:34:55 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 13:34:55 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 13:34:55 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= -612.805765460939 Leave Link 401 at Fri Oct 12 13:34:55 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= -612.811283325590 DIIS: error= 9.30D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.811283325590 IErMin= 1 ErrMin= 9.30D-02 ErrMax= 9.30D-02 EMaxC= 1.00D-01 BMatC= 3.05D-01 BMatP= 3.05D-01 IDIUse=3 WtCom= 7.03D-02 WtEn= 9.30D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 GapD= 0.711 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.60D-03 MaxDP=1.01D-01 OVMax= 9.91D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.54D-03 CP: 9.81D-01 E= -612.952678850137 Delta-E= -0.141395524546 Rises=F Damp=F DIIS: error= 1.31D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.952678850137 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 1.31D-02 EMaxC= 1.00D-01 BMatC= 3.76D-02 BMatP= 3.05D-01 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 Coeff-Com: 0.192D+00 0.808D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.167D+00 0.833D+00 Gap= 0.676 Goal= None Shift= 0.000 RMSDP=2.17D-03 MaxDP=3.96D-02 DE=-1.41D-01 OVMax= 3.90D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.49D-03 CP: 9.86D-01 7.17D-01 E= -612.979942754794 Delta-E= -0.027263904658 Rises=F Damp=F DIIS: error= 3.54D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.979942754794 IErMin= 3 ErrMin= 3.54D-03 ErrMax= 3.54D-03 EMaxC= 1.00D-01 BMatC= 2.86D-03 BMatP= 3.76D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: -0.204D-01 0.185D+00 0.836D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.197D-01 0.178D+00 0.842D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=4.75D-04 MaxDP=9.96D-03 DE=-2.73D-02 OVMax= 1.05D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.34D-04 CP: 9.85D-01 7.83D-01 8.69D-01 E= -612.982314909831 Delta-E= -0.002372155037 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.982314909831 IErMin= 4 ErrMin= 4.47D-04 ErrMax= 4.47D-04 EMaxC= 1.00D-01 BMatC= 4.78D-05 BMatP= 2.86D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: -0.393D-02 0.564D-02 0.104D+00 0.894D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.391D-02 0.561D-02 0.104D+00 0.895D+00 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=9.12D-05 MaxDP=1.68D-03 DE=-2.37D-03 OVMax= 1.54D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.68D-05 CP: 9.85D-01 7.85D-01 9.09D-01 1.06D+00 E= -612.982363328344 Delta-E= -0.000048418513 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.982363328344 IErMin= 5 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 6.13D-06 BMatP= 4.78D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.125D-02-0.183D-01-0.654D-01 0.143D+00 0.940D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.125D-02-0.183D-01-0.653D-01 0.143D+00 0.940D+00 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=5.43D-04 DE=-4.84D-05 OVMax= 6.03D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 2.42D-05 CP: 9.85D-01 7.84D-01 9.20D-01 1.14D+00 1.06D+00 E= -612.982370605296 Delta-E= -0.000007276952 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.982370605296 IErMin= 6 ErrMin= 4.53D-05 ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 6.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-03-0.307D-02-0.149D-01-0.422D-01 0.114D+00 0.945D+00 Coeff: 0.385D-03-0.307D-02-0.149D-01-0.422D-01 0.114D+00 0.945D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=2.35D-04 DE=-7.28D-06 OVMax= 2.78D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.982370967866 Delta-E= -0.000000362570 Rises=F Damp=F DIIS: error= 7.91D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.982370967866 IErMin= 1 ErrMin= 7.91D-06 ErrMax= 7.91D-06 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=2.35D-04 DE=-3.63D-07 OVMax= 5.04D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.80D-06 CP: 1.00D+00 E= -612.982371000169 Delta-E= -0.000000032303 Rises=F Damp=F DIIS: error= 7.41D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.982371000169 IErMin= 2 ErrMin= 7.41D-06 ErrMax= 7.41D-06 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D+00 0.877D+00 Coeff: 0.123D+00 0.877D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.04D-05 DE=-3.23D-08 OVMax= 3.25D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.06D-07 CP: 1.00D+00 1.19D+00 E= -612.982371006677 Delta-E= -0.000000006508 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.982371006677 IErMin= 3 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 8.03D-10 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D+00-0.514D-01 0.130D+01 Coeff: -0.251D+00-0.514D-01 0.130D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=9.68D-07 MaxDP=1.19D-05 DE=-6.51D-09 OVMax= 1.92D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.50D+00 1.39D+00 E= -612.982371008800 Delta-E= -0.000000002123 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.982371008800 IErMin= 4 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 8.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01-0.280D-01 0.216D+00 0.859D+00 Coeff: -0.471D-01-0.280D-01 0.216D+00 0.859D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=9.25D-08 MaxDP=1.61D-06 DE=-2.12D-09 OVMax= 2.15D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.31D-08 CP: 1.00D+00 1.52D+00 1.44D+00 1.19D+00 E= -612.982371008839 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.982371008839 IErMin= 5 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-01 0.869D-02-0.171D+00 0.480D-01 0.108D+01 Coeff: 0.325D-01 0.869D-02-0.171D+00 0.480D-01 0.108D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=8.83D-07 DE=-3.89D-11 OVMax= 1.24D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.53D+00 1.46D+00 1.38D+00 1.23D+00 E= -612.982371008863 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 4.92D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.982371008863 IErMin= 6 ErrMin= 4.92D-08 ErrMax= 4.92D-08 EMaxC= 1.00D-01 BMatC= 1.85D-13 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-02 0.223D-02-0.269D-01-0.559D-01 0.876D-01 0.988D+00 Coeff: 0.520D-02 0.223D-02-0.269D-01-0.559D-01 0.876D-01 0.988D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.73D-07 DE=-2.36D-11 OVMax= 4.13D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 5.55D-09 CP: 1.00D+00 1.53D+00 1.47D+00 1.42D+00 1.30D+00 CP: 1.27D+00 E= -612.982371008877 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.982371008877 IErMin= 7 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 2.34D-14 BMatP= 1.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-02-0.117D-02 0.246D-01-0.886D-02-0.148D+00-0.670D-02 Coeff-Com: 0.114D+01 Coeff: -0.459D-02-0.117D-02 0.246D-01-0.886D-02-0.148D+00-0.670D-02 Coeff: 0.114D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=1.16D-07 DE=-1.43D-11 OVMax= 1.88D-07 SCF Done: E(RHF) = -612.982371009 A.U. after 13 cycles Convg = 0.5825D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.125987098951D+02 PE=-1.786658570803D+03 EE= 3.952170820105D+02 Leave Link 502 at Fri Oct 12 13:35:02 2007, MaxMem= 6291456 cpu: 11.7 (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 -- -104.80689 -20.56708 -11.29289 -11.29099 -10.54127 Alpha occ. eigenvalues -- -8.01070 -8.00733 -8.00721 -1.36212 -1.14081 Alpha occ. eigenvalues -- -0.98828 -0.85324 -0.69496 -0.66645 -0.63628 Alpha occ. eigenvalues -- -0.57404 -0.54982 -0.50468 -0.46302 -0.43005 Alpha occ. eigenvalues -- -0.42474 Alpha virt. eigenvalues -- 0.20086 0.21600 0.27010 0.28384 0.29653 Alpha virt. eigenvalues -- 0.32322 0.37213 0.38935 0.58618 0.63410 Alpha virt. eigenvalues -- 0.65682 0.67230 0.72288 0.77020 0.77297 Alpha virt. eigenvalues -- 0.80393 0.86746 0.89377 1.03362 1.09025 Alpha virt. eigenvalues -- 1.11826 1.12885 1.15829 1.15840 1.17279 Alpha virt. eigenvalues -- 1.20573 1.22550 1.24146 1.27722 1.34040 Alpha virt. eigenvalues -- 1.38770 1.45093 1.59433 1.65147 1.73141 Alpha virt. eigenvalues -- 1.82463 1.87301 1.95508 2.04262 2.13975 Alpha virt. eigenvalues -- 2.15300 2.30919 2.36603 2.39098 2.42837 Alpha virt. eigenvalues -- 2.50203 2.55389 2.64277 2.66666 2.72554 Alpha virt. eigenvalues -- 2.81679 2.86957 2.89632 2.99258 3.05299 Alpha virt. eigenvalues -- 3.15611 3.17229 3.23606 3.31586 3.63270 Alpha virt. eigenvalues -- 3.68272 3.81073 3.83387 3.92658 4.27716 Alpha virt. eigenvalues -- 4.66009 4.78256 4.96246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.696901 0.323949 -0.067079 -0.036252 -0.035967 0.220210 2 C 0.323949 5.169756 0.200653 0.395046 0.388673 -0.062507 3 Cl -0.067079 0.200653 17.032231 -0.050216 -0.045295 0.000109 4 H -0.036252 0.395046 -0.050216 0.562503 -0.028238 -0.000617 5 H -0.035967 0.388673 -0.045295 -0.028238 0.553913 0.003224 6 O 0.220210 -0.062507 0.000109 -0.000617 0.003224 8.233251 7 H 0.417708 -0.049105 -0.001588 0.004508 -0.001471 -0.030783 8 H 0.406359 -0.049769 0.005749 -0.004418 0.001342 -0.034448 9 H -0.028030 -0.003179 -0.000279 0.002661 0.000024 0.308179 7 8 9 1 C 0.417708 0.406359 -0.028030 2 C -0.049105 -0.049769 -0.003179 3 Cl -0.001588 0.005749 -0.000279 4 H 0.004508 -0.004418 0.002661 5 H -0.001471 0.001342 0.000024 6 O -0.030783 -0.034448 0.308179 7 H 0.540861 -0.034319 0.005060 8 H -0.034319 0.599832 -0.005778 9 H 0.005060 -0.005778 0.382516 Mulliken atomic charges: 1 1 C 0.102201 2 C -0.313519 3 Cl -0.074286 4 H 0.155023 5 H 0.163794 6 O -0.636618 7 H 0.149129 8 H 0.115449 9 H 0.338826 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.366779 2 C 0.005299 3 Cl -0.074286 4 H 0.000000 5 H 0.000000 6 O -0.297792 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 679.7367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5054 Y= -0.2160 Z= -0.0316 Tot= 3.5122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7924 YY= -27.8279 ZZ= -35.6125 XY= 1.5732 XZ= -2.8677 YZ= -0.9162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7148 YY= 5.2497 ZZ= -2.5349 XY= 1.5732 XZ= -2.8677 YZ= -0.9162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.0682 YYY= 9.1946 ZZZ= -111.8344 XYY= -26.3283 XXY= 8.2678 XXZ= -37.1889 XZZ= -33.9656 YZZ= 7.2466 YYZ= -34.2442 XYZ= -1.2914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.0735 YYYY= -64.9514 ZZZZ= -521.8593 XXXY= 17.1256 XXXZ= -121.7936 YYYX= 12.5809 YYYZ= -7.2221 ZZZX= -143.6457 ZZZY= -9.6560 XXYY= -63.6616 XXZZ= -133.7574 YYZZ= -97.5306 XXYZ= -3.9709 YYXZ= -44.3623 ZZXY= 5.5341 N-N= 1.658604078882D+02 E-N=-1.786658569675D+03 KE= 6.125987098951D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 12 13:35:02 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 13:35:03 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 13:35:03 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 13:35:05 2007, MaxMem= 6291456 cpu: 4.4 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-1.37912993D+00-8.49740860D-02-1.24307922D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019272804 -0.033112415 0.015615754 2 6 -0.004715325 0.003456610 -0.028138641 3 17 0.007535210 0.002243101 0.010984645 4 1 -0.001173351 -0.006945290 0.006968852 5 1 -0.002624613 0.006177169 0.006641297 6 8 -0.019664153 0.005474203 0.001464279 7 1 0.006999568 0.002908421 -0.006798965 8 1 -0.012864919 0.002627585 -0.002833120 9 1 0.007234779 0.017170615 -0.003904102 ------------------------------------------------------------------- Cartesian Forces: Max 0.033112415 RMS 0.012130181 Leave Link 716 at Fri Oct 12 13:35:06 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023258402 RMS 0.008683142 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 --- 0.00237 0.01295 0.05139 0.05720 0.05816 Eigenvalues --- 0.05976 0.11239 0.13704 0.16000 0.16000 Eigenvalues --- 0.16000 0.22071 0.22461 0.28519 0.29539 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40989 Eigenvalues --- 0.554731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.61777117D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.07458791 RMS(Int)= 0.00275441 Iteration 2 RMS(Cart)= 0.00284468 RMS(Int)= 0.00047399 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00047399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00354 0.00000 -0.01048 -0.01048 2.89969 R2 2.70231 -0.02326 0.00000 -0.04836 -0.04836 2.65395 R3 2.02201 0.00733 0.00000 0.01673 0.01673 2.03874 R4 2.02201 0.01265 0.00000 0.02888 0.02888 2.05089 R5 3.32592 0.01077 0.00000 0.03079 0.03079 3.35670 R6 2.02201 0.00855 0.00000 0.01952 0.01952 2.04153 R7 2.02201 0.00849 0.00000 0.01940 0.01940 2.04141 R8 1.81414 -0.01900 0.00000 -0.02937 -0.02937 1.78477 A1 1.91063 0.01922 0.00000 0.07766 0.07734 1.98797 A2 1.91063 0.00041 0.00000 0.00847 0.00904 1.91967 A3 1.91063 -0.00666 0.00000 -0.02107 -0.02175 1.88888 A4 1.91063 -0.01108 0.00000 -0.05929 -0.05968 1.85096 A5 1.91063 -0.00296 0.00000 0.00818 0.00761 1.91825 A6 1.91063 0.00107 0.00000 -0.01394 -0.01421 1.89643 A7 1.91063 0.01694 0.00000 0.06279 0.06205 1.97269 A8 1.91063 0.00298 0.00000 0.02242 0.02174 1.93237 A9 1.91063 0.00163 0.00000 0.00894 0.00880 1.91944 A10 1.91063 -0.00847 0.00000 -0.02800 -0.02916 1.88147 A11 1.91063 -0.00985 0.00000 -0.04811 -0.04832 1.86232 A12 1.91063 -0.00324 0.00000 -0.01804 -0.01808 1.89255 A13 1.91114 -0.00201 0.00000 -0.01035 -0.01035 1.90079 D1 0.91630 0.00010 0.00000 0.07161 0.07205 0.98835 D2 -1.17810 -0.00173 0.00000 0.05372 0.05362 -1.12448 D3 3.01069 -0.00059 0.00000 0.05661 0.05684 3.06753 D4 -1.17810 0.00165 0.00000 0.09149 0.09152 -1.08658 D5 3.01069 -0.00018 0.00000 0.07359 0.07309 3.08378 D6 0.91630 0.00096 0.00000 0.07648 0.07631 0.99261 D7 3.01069 0.00416 0.00000 0.11628 0.11656 3.12725 D8 0.91630 0.00233 0.00000 0.09839 0.09813 1.01443 D9 -1.17810 0.00347 0.00000 0.10128 0.10135 -1.07675 D10 1.17810 -0.00121 0.00000 0.00266 0.00396 1.18206 D11 -3.01069 0.00428 0.00000 0.02427 0.02323 -2.98747 D12 -0.91630 -0.00300 0.00000 -0.02410 -0.02436 -0.94066 Item Value Threshold Converged? Maximum Force 0.023258 0.000450 NO RMS Force 0.008683 0.000300 NO Maximum Displacement 0.207499 0.001800 NO RMS Displacement 0.073934 0.001200 NO Predicted change in Energy=-5.167034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:35:07 2007, MaxMem= 6291456 cpu: 1.7 (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 0.018167 -0.034318 0.005482 2 6 0 0.014528 -0.004176 1.539633 3 17 0 1.645317 0.096599 2.236470 4 1 0 -0.460811 -0.888692 1.938124 5 1 0 -0.527087 0.862173 1.890440 6 8 0 0.781896 -1.078385 -0.541341 7 1 0 0.442548 0.879450 -0.380330 8 1 0 -1.009509 -0.110681 -0.334943 9 1 0 0.363764 -1.901086 -0.340521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534452 0.000000 3 Cl 2.764429 1.776291 0.000000 4 H 2.166676 1.080329 2.344266 0.000000 5 H 2.157329 1.080266 2.329201 1.752767 0.000000 6 O 1.404411 2.464393 3.137247 2.779938 3.375317 7 H 1.078852 2.156445 2.984485 3.052477 2.469188 8 H 1.085283 2.138698 3.701788 2.464388 2.476188 9 H 1.929760 2.693550 3.503428 2.626231 3.661475 6 7 8 9 6 O 0.000000 7 H 1.993540 0.000000 8 H 2.046505 1.758093 0.000000 9 H 0.944457 2.781937 2.256426 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): 13.0356622 3.3828390 2.9118007 Leave Link 202 at Fri Oct 12 13:35:08 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 163.4786206469 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 13:35:09 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 13:35:09 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 13:35:09 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= -612.806668123606 Leave Link 401 at Fri Oct 12 13:35:10 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= -612.981073268565 DIIS: error= 4.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.981073268565 IErMin= 1 ErrMin= 4.09D-03 ErrMax= 4.09D-03 EMaxC= 1.00D-01 BMatC= 3.26D-03 BMatP= 3.26D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-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=7.43D-04 MaxDP=7.93D-03 OVMax= 1.43D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.43D-04 CP: 1.00D+00 E= -612.986141850662 Delta-E= -0.005068582097 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.986141850662 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 3.26D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: -0.265D+00 0.127D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.262D+00 0.126D+01 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=3.60D-04 MaxDP=5.54D-03 DE=-5.07D-03 OVMax= 7.06D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.13D-04 CP: 9.99D-01 1.39D+00 E= -612.986752287439 Delta-E= -0.000610436777 Rises=F Damp=F DIIS: error= 5.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.986752287439 IErMin= 3 ErrMin= 5.10D-04 ErrMax= 5.10D-04 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 2.57D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 Coeff-Com: -0.789D-01 0.217D+00 0.862D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.785D-01 0.216D+00 0.862D+00 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=1.50D-03 DE=-6.10D-04 OVMax= 1.84D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.59D-05 CP: 9.99D-01 1.47D+00 1.24D+00 E= -612.986797981720 Delta-E= -0.000045694281 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.986797981720 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.383D-01-0.205D+00 0.846D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.382D-01-0.205D+00 0.844D-01 0.108D+01 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=1.29D-03 DE=-4.57D-05 OVMax= 1.37D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.91D-05 CP: 9.99D-01 1.51D+00 1.50D+00 1.25D+00 E= -612.986808122865 Delta-E= -0.000010141145 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.986808122865 IErMin= 5 ErrMin= 4.64D-05 ErrMax= 4.64D-05 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 4.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.230D-01-0.601D-01-0.191D+00 0.123D+01 Coeff: -0.190D-02 0.230D-01-0.601D-01-0.191D+00 0.123D+01 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=3.46D-04 DE=-1.01D-05 OVMax= 4.50D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 4.78D-06 CP: 9.99D-01 1.51D+00 1.56D+00 1.38D+00 1.52D+00 E= -612.986808679214 Delta-E= -0.000000556349 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.986808679214 IErMin= 6 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-02 0.211D-01-0.157D-01-0.122D+00 0.144D+00 0.976D+00 Coeff: -0.354D-02 0.211D-01-0.157D-01-0.122D+00 0.144D+00 0.976D+00 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=8.74D-05 DE=-5.56D-07 OVMax= 1.37D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.986809362281 Delta-E= -0.000000683067 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.986809362281 IErMin= 1 ErrMin= 4.06D-06 ErrMax= 4.06D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=8.74D-05 DE=-6.83D-07 OVMax= 3.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 E= -612.986809367660 Delta-E= -0.000000005379 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.986809367660 IErMin= 2 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D+00 0.860D+00 Coeff: 0.140D+00 0.860D+00 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=7.52D-06 DE=-5.38D-09 OVMax= 1.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 1.30D+00 E= -612.986809368900 Delta-E= -0.000000001240 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.986809368900 IErMin= 3 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 5.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D+00-0.117D+00 0.142D+01 Coeff: -0.298D+00-0.117D+00 0.142D+01 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=9.30D-06 DE=-1.24D-09 OVMax= 1.63D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.76D+00 1.53D+00 E= -612.986809369419 Delta-E= -0.000000000519 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.986809369419 IErMin= 4 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-01-0.146D-01-0.150D+00 0.114D+01 Coeff: 0.281D-01-0.146D-01-0.150D+00 0.114D+01 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=6.70D-08 MaxDP=1.34D-06 DE=-5.19D-10 OVMax= 1.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.79D+00 1.61D+00 1.40D+00 E= -612.986809369450 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.986809369450 IErMin= 5 ErrMin= 5.85D-08 ErrMax= 5.85D-08 EMaxC= 1.00D-01 BMatC= 4.20D-13 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-01 0.753D-02-0.163D+00 0.247D+00 0.876D+00 Coeff: 0.337D-01 0.753D-02-0.163D+00 0.247D+00 0.876D+00 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=3.13D-07 DE=-3.09D-11 OVMax= 3.98D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 5.63D-09 CP: 1.00D+00 1.80D+00 1.63D+00 1.53D+00 1.03D+00 E= -612.986809369483 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.986809369483 IErMin= 6 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 3.15D-14 BMatP= 4.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-02 0.150D-02 0.223D-01-0.153D+00 0.463D-02 0.113D+01 Coeff: -0.424D-02 0.150D-02 0.223D-01-0.153D+00 0.463D-02 0.113D+01 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=1.30D-07 DE=-3.27D-11 OVMax= 1.42D-07 SCF Done: E(RHF) = -612.986809369 A.U. after 12 cycles Convg = 0.6874D-08 -V/T = 2.0007 S**2 = 0.0000 KE= 6.125848692543D+02 PE=-1.781792905699D+03 EE= 3.927426064282D+02 Leave Link 502 at Fri Oct 12 13:35:15 2007, MaxMem= 6291456 cpu: 9.9 (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 13:35:16 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 13:35:16 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 13:35:18 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-1.35700434D+00-1.50754302D-01-4.26622926D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009769610 -0.007057671 0.002312300 2 6 -0.005824358 0.000352040 -0.010519373 3 17 0.003858726 -0.000287699 0.001006347 4 1 0.001377726 -0.001416601 0.001466871 5 1 -0.001310684 0.000093913 -0.000634988 6 8 -0.006864733 0.003486097 0.005856366 7 1 -0.000049931 0.002139530 0.000047684 8 1 -0.003517490 0.002964762 0.001473278 9 1 0.002561134 -0.000274372 -0.001008484 ------------------------------------------------------------------- Cartesian Forces: Max 0.010519373 RMS 0.004076220 Leave Link 716 at Fri Oct 12 13:35:19 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008699660 RMS 0.002527189 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= 8.59D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00259 0.01295 0.04687 0.05323 0.05643 Eigenvalues --- 0.05785 0.11976 0.13544 0.15595 0.16000 Eigenvalues --- 0.16468 0.22220 0.24228 0.28655 0.30848 Eigenvalues --- 0.36695 0.37230 0.37230 0.37566 0.39502 Eigenvalues --- 0.559201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.56588736D-03. Quartic linear search produced a step of 0.10108. Iteration 1 RMS(Cart)= 0.06497235 RMS(Int)= 0.00202616 Iteration 2 RMS(Cart)= 0.00225959 RMS(Int)= 0.00009788 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00009786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89969 -0.00870 -0.00106 -0.03239 -0.03345 2.86624 R2 2.65395 -0.00662 -0.00489 -0.01530 -0.02018 2.63377 R3 2.03874 0.00178 0.00169 0.00441 0.00610 2.04484 R4 2.05089 0.00266 0.00292 0.00644 0.00936 2.06025 R5 3.35670 0.00392 0.00311 0.01295 0.01606 3.37277 R6 2.04153 0.00109 0.00197 0.00232 0.00429 2.04582 R7 2.04141 0.00053 0.00196 0.00068 0.00264 2.04404 R8 1.78477 -0.00111 -0.00297 -0.00088 -0.00385 1.78092 A1 1.98797 -0.00201 0.00782 -0.01009 -0.00225 1.98572 A2 1.91967 0.00009 0.00091 -0.00406 -0.00318 1.91649 A3 1.88888 -0.00240 -0.00220 -0.02309 -0.02542 1.86346 A4 1.85096 0.00149 -0.00603 0.01919 0.01309 1.86404 A5 1.91825 0.00324 0.00077 0.02809 0.02879 1.94703 A6 1.89643 -0.00026 -0.00144 -0.00933 -0.01117 1.88526 A7 1.97269 -0.00165 0.00627 -0.01232 -0.00610 1.96658 A8 1.93237 0.00185 0.00220 0.00936 0.01149 1.94386 A9 1.91944 -0.00090 0.00089 -0.00342 -0.00256 1.91688 A10 1.88147 -0.00084 -0.00295 -0.01226 -0.01531 1.86616 A11 1.86232 0.00151 -0.00488 0.01326 0.00836 1.87068 A12 1.89255 0.00007 -0.00183 0.00602 0.00416 1.89671 A13 1.90079 0.00443 -0.00105 0.03015 0.02911 1.92990 D1 0.98835 -0.00005 0.00728 0.11225 0.11957 1.10792 D2 -1.12448 0.00084 0.00542 0.12990 0.13532 -0.98916 D3 3.06753 0.00016 0.00575 0.11867 0.12443 -3.09123 D4 -1.08658 -0.00069 0.00925 0.09726 0.10659 -0.97999 D5 3.08378 0.00020 0.00739 0.11491 0.12233 -3.07707 D6 0.99261 -0.00048 0.00771 0.10367 0.11144 1.10405 D7 3.12725 0.00100 0.01178 0.12455 0.13628 -3.01965 D8 1.01443 0.00189 0.00992 0.14220 0.15203 1.16646 D9 -1.07675 0.00121 0.01024 0.13097 0.14114 -0.93561 D10 1.18206 -0.00096 0.00040 -0.02740 -0.02689 1.15516 D11 -2.98747 -0.00104 0.00235 -0.02529 -0.02315 -3.01062 D12 -0.94066 0.00114 -0.00246 -0.01128 -0.01363 -0.95429 Item Value Threshold Converged? Maximum Force 0.008700 0.000450 NO RMS Force 0.002527 0.000300 NO Maximum Displacement 0.167088 0.001800 NO RMS Displacement 0.065127 0.001200 NO Predicted change in Energy=-8.523238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:35:19 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 0.036868 -0.033206 0.008031 2 6 0 0.014901 -0.015525 1.524519 3 17 0 1.640318 0.185019 2.233943 4 1 0 -0.391945 -0.935802 1.924001 5 1 0 -0.590033 0.810631 1.873103 6 8 0 0.743805 -1.106522 -0.531151 7 1 0 0.506635 0.868457 -0.362405 8 1 0 -1.002332 -0.031906 -0.321630 9 1 0 0.310595 -1.920260 -0.335396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516750 0.000000 3 Cl 2.751973 1.784791 0.000000 4 H 2.160903 1.082599 2.341451 0.000000 5 H 2.140925 1.081661 2.344368 1.758368 0.000000 6 O 1.393730 2.438720 3.180811 2.710506 3.351871 7 H 1.082081 2.140959 2.914335 3.048024 2.490688 8 H 1.090236 2.107913 3.682609 2.496489 2.386779 9 H 1.937483 2.678570 3.577969 2.562732 3.625792 6 7 8 9 6 O 0.000000 7 H 1.996313 0.000000 8 H 2.060993 1.757640 0.000000 9 H 0.942422 2.795729 2.299967 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): 13.4517759 3.3186406 2.9027632 Leave Link 202 at Fri Oct 12 13:35:20 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 163.5707485060 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 13:35:20 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 13:35:21 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 13:35:21 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= -612.809439332210 Leave Link 401 at Fri Oct 12 13:35:21 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= -612.983881544459 DIIS: error= 3.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.983881544459 IErMin= 1 ErrMin= 3.30D-03 ErrMax= 3.30D-03 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.626 Goal= None Shift= 0.000 GapD= 0.626 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.26D-04 MaxDP=7.34D-03 OVMax= 1.52D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.26D-04 CP: 1.00D+00 E= -612.987135338272 Delta-E= -0.003253793813 Rises=F Damp=F DIIS: error= 9.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.987135338272 IErMin= 2 ErrMin= 9.42D-04 ErrMax= 9.42D-04 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.42D-03 Coeff-Com: -0.310D+00 0.131D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.307D+00 0.131D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=4.47D-03 DE=-3.25D-03 OVMax= 7.73D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.45D-04 CP: 1.00D+00 1.40D+00 E= -612.987519958262 Delta-E= -0.000384619990 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.987519958262 IErMin= 3 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 6.45D-06 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.124D-01-0.510D-01 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.123D-01-0.509D-01 0.106D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=6.63D-05 MaxDP=1.59D-03 DE=-3.85D-04 OVMax= 1.64D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.00D-05 CP: 1.00D+00 1.46D+00 1.34D+00 E= -612.987534909550 Delta-E= -0.000014951288 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.987534909550 IErMin= 4 ErrMin= 6.98D-05 ErrMax= 6.98D-05 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 6.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-01-0.156D+00 0.259D+00 0.867D+00 Coeff: 0.305D-01-0.156D+00 0.259D+00 0.867D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=6.34D-04 DE=-1.50D-05 OVMax= 5.93D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.48D+00 1.49D+00 1.05D+00 E= -612.987536817966 Delta-E= -0.000001908416 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.987536817966 IErMin= 5 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03 0.707D-02-0.801D-01-0.140D-01 0.109D+01 Coeff: 0.231D-03 0.707D-02-0.801D-01-0.140D-01 0.109D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=9.10D-06 MaxDP=2.42D-04 DE=-1.91D-06 OVMax= 2.61D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -612.987536549242 Delta-E= 0.000000268724 Rises=F Damp=F DIIS: error= 7.20D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.987536549242 IErMin= 1 ErrMin= 7.20D-06 ErrMax= 7.20D-06 EMaxC= 1.00D-01 BMatC= 6.77D-09 BMatP= 6.77D-09 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=9.10D-06 MaxDP=2.42D-04 DE= 2.69D-07 OVMax= 7.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 E= -612.987536568265 Delta-E= -0.000000019023 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.987536568265 IErMin= 2 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 6.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.100D+01 Coeff: -0.102D-02 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=3.04D-05 DE=-1.90D-08 OVMax= 4.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.00D-07 CP: 1.00D+00 1.46D+00 E= -612.987536573048 Delta-E= -0.000000004783 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.987536573048 IErMin= 3 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D+00 0.511D-01 0.126D+01 Coeff: -0.307D+00 0.511D-01 0.126D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.92D-05 DE=-4.78D-09 OVMax= 3.88D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.92D+00 1.35D+00 E= -612.987536574717 Delta-E= -0.000000001669 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.987536574717 IErMin= 4 ErrMin= 2.59D-07 ErrMax= 2.59D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 4.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01-0.308D-01 0.224D+00 0.862D+00 Coeff: -0.544D-01-0.308D-01 0.224D+00 0.862D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.44D-06 DE=-1.67D-09 OVMax= 3.58D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 1.00D+00 1.95D+00 1.40D+00 1.10D+00 E= -612.987536574744 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 6.91D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.987536574744 IErMin= 5 ErrMin= 6.91D-08 ErrMax= 6.91D-08 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-01-0.540D-02-0.145D+00 0.120D-01 0.110D+01 Coeff: 0.352D-01-0.540D-02-0.145D+00 0.120D-01 0.110D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=6.12D-07 DE=-2.66D-11 OVMax= 1.13D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.30D-09 CP: 1.00D+00 1.96D+00 1.42D+00 1.25D+00 1.24D+00 E= -612.987536574737 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -612.987536574744 IErMin= 6 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-02 0.181D-02-0.253D-01-0.558D-01 0.670D-01 0.101D+01 Coeff: 0.595D-02 0.181D-02-0.253D-01-0.558D-01 0.670D-01 0.101D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=9.64D-08 DE= 6.71D-12 OVMax= 2.02D-07 SCF Done: E(RHF) = -612.987536575 A.U. after 11 cycles Convg = 0.6037D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126114261407D+02 PE=-1.781987271761D+03 EE= 3.928175605400D+02 Leave Link 502 at Fri Oct 12 13:35:26 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 13:35:27 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 13:35:27 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 13:35:30 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-1.35157218D+00-1.88708789D-01-6.01229696D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572155 -0.001628298 -0.000256691 2 6 -0.002471571 0.000458071 0.000482284 3 17 0.001604286 0.000072839 0.000897354 4 1 0.000464936 0.000461688 -0.000233698 5 1 0.000616388 -0.000388829 0.000496344 6 8 -0.000034567 0.002037487 -0.000535796 7 1 -0.000269073 -0.000534283 -0.000167683 8 1 0.000044939 0.000010683 -0.001199531 9 1 -0.000527493 -0.000489358 0.000517419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471571 RMS 0.000888058 Leave Link 716 at Fri Oct 12 13:35:30 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001825897 RMS 0.000673586 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 2 3 Trust test= 8.53D-01 RLast= 3.94D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00320 0.01283 0.04665 0.05252 0.05609 Eigenvalues --- 0.05797 0.12291 0.13648 0.15348 0.16021 Eigenvalues --- 0.16798 0.22207 0.23694 0.27214 0.32645 Eigenvalues --- 0.36681 0.37230 0.37315 0.37568 0.39158 Eigenvalues --- 0.559181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.94144431D-05. Quartic linear search produced a step of -0.07650. Iteration 1 RMS(Cart)= 0.00845693 RMS(Int)= 0.00003927 Iteration 2 RMS(Cart)= 0.00003845 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86624 0.00165 0.00256 0.00077 0.00333 2.86957 R2 2.63377 -0.00147 0.00154 -0.00591 -0.00436 2.62941 R3 2.04484 -0.00050 -0.00047 -0.00048 -0.00094 2.04389 R4 2.06025 0.00032 -0.00072 0.00197 0.00125 2.06150 R5 3.37277 0.00183 -0.00123 0.00779 0.00657 3.37933 R6 2.04582 -0.00065 -0.00033 -0.00110 -0.00143 2.04438 R7 2.04404 -0.00048 -0.00020 -0.00091 -0.00111 2.04294 R8 1.78092 0.00077 0.00029 0.00086 0.00116 1.78208 A1 1.98572 0.00036 0.00017 0.00122 0.00138 1.98710 A2 1.91649 0.00009 0.00024 -0.00001 0.00024 1.91673 A3 1.86346 0.00103 0.00194 0.00555 0.00749 1.87095 A4 1.86404 -0.00040 -0.00100 -0.00257 -0.00357 1.86047 A5 1.94703 -0.00072 -0.00220 0.00044 -0.00178 1.94525 A6 1.88526 -0.00041 0.00085 -0.00506 -0.00419 1.88107 A7 1.96658 0.00021 0.00047 -0.00090 -0.00044 1.96615 A8 1.94386 -0.00024 -0.00088 -0.00045 -0.00134 1.94253 A9 1.91688 0.00099 0.00020 0.00676 0.00695 1.92383 A10 1.86616 -0.00025 0.00117 -0.00596 -0.00479 1.86137 A11 1.87068 -0.00055 -0.00064 -0.00081 -0.00145 1.86923 A12 1.89671 -0.00022 -0.00032 0.00110 0.00078 1.89749 A13 1.92990 -0.00069 -0.00223 0.00009 -0.00214 1.92776 D1 1.10792 -0.00030 -0.00915 -0.00809 -0.01724 1.09068 D2 -0.98916 0.00005 -0.01035 0.00053 -0.00983 -0.99899 D3 -3.09123 -0.00018 -0.00952 -0.00507 -0.01460 -3.10582 D4 -0.97999 -0.00009 -0.00815 -0.00560 -0.01376 -0.99376 D5 -3.07707 0.00026 -0.00936 0.00301 -0.00636 -3.08343 D6 1.10405 0.00003 -0.00853 -0.00259 -0.01112 1.09293 D7 -3.01965 -0.00023 -0.01043 -0.00269 -0.01311 -3.03276 D8 1.16646 0.00012 -0.01163 0.00592 -0.00570 1.16075 D9 -0.93561 -0.00011 -0.01080 0.00032 -0.01046 -0.94608 D10 1.15516 0.00023 0.00206 -0.00784 -0.00578 1.14938 D11 -3.01062 0.00029 0.00177 -0.00890 -0.00712 -3.01774 D12 -0.95429 -0.00084 0.00104 -0.01632 -0.01528 -0.96957 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.024145 0.001800 NO RMS Displacement 0.008458 0.001200 NO Predicted change in Energy=-3.533688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:35:30 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 0.033324 -0.034149 0.006756 2 6 0 0.012368 -0.013433 1.524981 3 17 0 1.643618 0.172241 2.233811 4 1 0 -0.396673 -0.931657 1.924894 5 1 0 -0.584389 0.815465 1.879286 6 8 0 0.745817 -1.101179 -0.531628 7 1 0 0.499336 0.867937 -0.365929 8 1 0 -1.004252 -0.036672 -0.330135 9 1 0 0.319663 -1.917669 -0.329021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518511 0.000000 3 Cl 2.755979 1.788265 0.000000 4 H 2.160942 1.081841 2.340259 0.000000 5 H 2.147041 1.081075 2.345942 1.757769 0.000000 6 O 1.391423 2.439422 3.174161 2.714502 3.354919 7 H 1.081582 2.142310 2.924383 3.047825 2.493632 8 H 1.090900 2.115540 3.691704 2.501061 2.404987 9 H 1.934524 2.675419 3.562119 2.562321 3.628216 6 7 8 9 6 O 0.000000 7 H 1.991388 0.000000 8 H 2.058280 1.755099 0.000000 9 H 0.943034 2.791638 2.300196 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): 13.3916376 3.3262106 2.9030295 Leave Link 202 at Fri Oct 12 13:35:32 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 163.5340166957 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 13:35:32 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 13:35:32 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 13:35:33 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= -612.809171721378 Leave Link 401 at Fri Oct 12 13:35:33 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= -612.987498200811 DIIS: error= 4.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.987498200811 IErMin= 1 ErrMin= 4.64D-04 ErrMax= 4.64D-04 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=8.75D-05 MaxDP=1.21D-03 OVMax= 1.73D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.75D-05 CP: 1.00D+00 E= -612.987565183147 Delta-E= -0.000066982336 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.987565183147 IErMin= 2 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.258D+00 0.126D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.258D+00 0.126D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=7.04D-04 DE=-6.70D-05 OVMax= 8.97D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 1.34D+00 E= -612.987572628621 Delta-E= -0.000007445474 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.987572628621 IErMin= 3 ErrMin= 3.79D-05 ErrMax= 3.79D-05 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-01-0.149D-01 0.104D+01 Coeff: -0.240D-01-0.149D-01 0.104D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.75D-04 DE=-7.45D-06 OVMax= 2.85D-04 Cycle 4 Pass 0 IDiag 1: RMSU= 6.36D-06 CP: 1.00D+00 1.41D+00 1.36D+00 E= -612.987573172611 Delta-E= -0.000000543990 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.987573172611 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-01-0.167D+00 0.182D+00 0.956D+00 Coeff: 0.292D-01-0.167D+00 0.182D+00 0.956D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=1.33D-04 DE=-5.44D-07 OVMax= 1.38D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -612.987572690679 Delta-E= 0.000000481932 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.987572690679 IErMin= 1 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 2.94D-09 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=5.41D-06 MaxDP=1.33D-04 DE= 4.82D-07 OVMax= 3.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 E= -612.987572698185 Delta-E= -0.000000007506 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.987572698185 IErMin= 2 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 7.95D-10 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-01 0.943D+00 Coeff: 0.571D-01 0.943D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=1.47D-05 DE=-7.51D-09 OVMax= 1.90D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.45D-07 CP: 1.00D+00 1.40D+00 E= -612.987572700067 Delta-E= -0.000000001882 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.987572700067 IErMin= 3 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 7.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D+00 0.811D-01 0.126D+01 Coeff: -0.342D+00 0.811D-01 0.126D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=7.14D-07 MaxDP=1.58D-05 DE=-1.88D-09 OVMax= 2.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.03D-08 CP: 1.00D+00 1.87D+00 1.35D+00 E= -612.987572700780 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.987572700780 IErMin= 4 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-03-0.340D-01-0.835D-02 0.104D+01 Coeff: -0.650D-03-0.340D-01-0.835D-02 0.104D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=1.30D-06 DE=-7.13D-10 OVMax= 1.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 1.00D+00 1.91D+00 1.39D+00 1.18D+00 E= -612.987572700787 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.987572700787 IErMin= 5 ErrMin= 3.46D-08 ErrMax= 3.46D-08 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-01-0.516D-02-0.851D-01 0.246D-01 0.104D+01 Coeff: 0.228D-01-0.516D-02-0.851D-01 0.246D-01 0.104D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.62D-07 DE=-7.05D-12 OVMax= 3.67D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 5.03D-09 CP: 1.00D+00 1.91D+00 1.41D+00 1.28D+00 1.11D+00 E= -612.987572700795 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.09D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.987572700795 IErMin= 6 ErrMin= 1.09D-08 ErrMax= 1.09D-08 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 2.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-02 0.232D-02-0.693D-02-0.684D-01 0.109D+00 0.962D+00 Coeff: 0.190D-02 0.232D-02-0.693D-02-0.684D-01 0.109D+00 0.962D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=3.70D-08 DE=-8.19D-12 OVMax= 7.42D-08 SCF Done: E(RHF) = -612.987572701 A.U. after 10 cycles Convg = 0.2998D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126084445726D+02 PE=-1.781911009531D+03 EE= 3.927809755616D+02 Leave Link 502 at Fri Oct 12 13:35:38 2007, MaxMem= 6291456 cpu: 8.4 (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 13:35:38 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 13:35:39 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 13:35:41 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-1.35275420D+00-1.88390559D-01-5.88662381D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205054 0.000515580 -0.000148077 2 6 -0.001051994 -0.000300516 0.000104615 3 17 0.000423749 0.000214280 0.000116117 4 1 0.000022862 0.000088281 -0.000021642 5 1 0.000333351 -0.000084199 0.000051935 6 8 0.000007699 -0.000402737 -0.000380508 7 1 -0.000105832 0.000133303 0.000103916 8 1 0.000109590 -0.000019792 -0.000003989 9 1 0.000055522 -0.000144200 0.000177633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051994 RMS 0.000293198 Leave Link 716 at Fri Oct 12 13:35:41 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000530299 RMS 0.000171722 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 2 3 4 Trust test= 1.02D+00 RLast= 4.29D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00331 0.01149 0.04860 0.05221 0.05723 Eigenvalues --- 0.05827 0.12606 0.13478 0.15152 0.15840 Eigenvalues --- 0.16482 0.22196 0.24242 0.25680 0.30902 Eigenvalues --- 0.36838 0.37181 0.37235 0.37714 0.42765 Eigenvalues --- 0.557421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.20439844D-06. Quartic linear search produced a step of 0.03531. Iteration 1 RMS(Cart)= 0.00275831 RMS(Int)= 0.00000963 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86957 0.00025 0.00012 0.00138 0.00150 2.87107 R2 2.62941 0.00053 -0.00015 0.00096 0.00080 2.63021 R3 2.04389 0.00003 -0.00003 -0.00006 -0.00009 2.04380 R4 2.06150 -0.00010 0.00004 -0.00020 -0.00016 2.06134 R5 3.37933 0.00045 0.00023 0.00228 0.00251 3.38185 R6 2.04438 -0.00009 -0.00005 -0.00046 -0.00051 2.04388 R7 2.04294 -0.00023 -0.00004 -0.00081 -0.00085 2.04209 R8 1.78208 0.00014 0.00004 0.00044 0.00048 1.78256 A1 1.98710 -0.00003 0.00005 0.00003 0.00008 1.98718 A2 1.91673 -0.00006 0.00001 0.00017 0.00018 1.91691 A3 1.87095 -0.00001 0.00026 -0.00002 0.00024 1.87119 A4 1.86047 0.00018 -0.00013 0.00220 0.00208 1.86255 A5 1.94525 -0.00006 -0.00006 -0.00158 -0.00165 1.94361 A6 1.88107 -0.00001 -0.00015 -0.00085 -0.00100 1.88007 A7 1.96615 -0.00023 -0.00002 -0.00155 -0.00156 1.96459 A8 1.94253 0.00008 -0.00005 0.00111 0.00106 1.94358 A9 1.92383 0.00018 0.00025 0.00151 0.00176 1.92559 A10 1.86137 0.00013 -0.00017 0.00080 0.00063 1.86200 A11 1.86923 -0.00014 -0.00005 -0.00288 -0.00293 1.86629 A12 1.89749 -0.00003 0.00003 0.00091 0.00094 1.89843 A13 1.92776 0.00004 -0.00008 -0.00001 -0.00009 1.92767 D1 1.09068 0.00019 -0.00061 0.00651 0.00590 1.09658 D2 -0.99899 0.00013 -0.00035 0.00578 0.00543 -0.99356 D3 -3.10582 -0.00002 -0.00052 0.00288 0.00236 -3.10346 D4 -0.99376 0.00003 -0.00049 0.00356 0.00307 -0.99069 D5 -3.08343 -0.00004 -0.00022 0.00282 0.00260 -3.08083 D6 1.09293 -0.00019 -0.00039 -0.00008 -0.00047 1.09246 D7 -3.03276 0.00008 -0.00046 0.00449 0.00403 -3.02873 D8 1.16075 0.00001 -0.00020 0.00375 0.00355 1.16431 D9 -0.94608 -0.00013 -0.00037 0.00086 0.00048 -0.94559 D10 1.14938 -0.00015 -0.00020 -0.01048 -0.01068 1.13870 D11 -3.01774 -0.00011 -0.00025 -0.00871 -0.00896 -3.02670 D12 -0.96957 -0.00006 -0.00054 -0.00927 -0.00981 -0.97938 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.008509 0.001800 NO RMS Displacement 0.002755 0.001200 NO Predicted change in Energy=-4.645339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:35:42 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 0.033780 -0.033370 0.005727 2 6 0 0.011338 -0.014583 1.524752 3 17 0 1.643739 0.174810 2.233307 4 1 0 -0.395801 -0.933582 1.924098 5 1 0 -0.584449 0.813515 1.881185 6 8 0 0.743572 -1.102268 -0.533616 7 1 0 0.500460 0.868911 -0.365505 8 1 0 -1.003302 -0.034062 -0.332415 9 1 0 0.319475 -1.918488 -0.324519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519306 0.000000 3 Cl 2.756341 1.789596 0.000000 4 H 2.162191 1.081572 2.341766 0.000000 5 H 2.148666 1.080627 2.344516 1.757776 0.000000 6 O 1.391847 2.440513 3.177592 2.714219 3.356357 7 H 1.081533 2.143099 2.922787 3.048696 2.495539 8 H 1.090816 2.116350 3.692340 2.504006 2.407041 9 H 1.935034 2.672003 3.560623 2.556939 3.625748 6 7 8 9 6 O 0.000000 7 H 1.993216 0.000000 8 H 2.057453 1.754352 0.000000 9 H 0.943290 2.793569 2.302361 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): 13.3916031 3.3208377 2.9003304 Leave Link 202 at Fri Oct 12 13:35:43 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 163.4671745600 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 13:35:43 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 13:35:43 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 13:35:44 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 13:35:44 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= -612.987564538910 DIIS: error= 3.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.987564538910 IErMin= 1 ErrMin= 3.16D-04 ErrMax= 3.16D-04 EMaxC= 1.00D-01 BMatC= 9.79D-06 BMatP= 9.79D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=1.00D-03 OVMax= 7.30D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.88D-05 CP: 1.00D+00 E= -612.987576155827 Delta-E= -0.000011616917 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.987576155827 IErMin= 2 ErrMin= 5.74D-05 ErrMax= 5.74D-05 EMaxC= 1.00D-01 BMatC= 5.84D-07 BMatP= 9.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D+00 0.125D+01 Coeff: -0.246D+00 0.125D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.80D-04 DE=-1.16D-05 OVMax= 3.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.98D-06 CP: 1.00D+00 1.33D+00 E= -612.987577362322 Delta-E= -0.000001206495 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.987577362322 IErMin= 3 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 5.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-01-0.203D+00 0.119D+01 Coeff: 0.176D-01-0.203D+00 0.119D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=9.79D-05 DE=-1.21D-06 OVMax= 1.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 1.41D+00 1.44D+00 E= -612.987577449417 Delta-E= -0.000000087095 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.987577449417 IErMin= 4 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-01-0.184D+00 0.235D+00 0.918D+00 Coeff: 0.314D-01-0.184D+00 0.235D+00 0.918D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=4.00D-05 DE=-8.71D-08 OVMax= 4.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.54D-07 CP: 1.00D+00 1.43D+00 1.63D+00 1.13D+00 E= -612.987577461624 Delta-E= -0.000000012207 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.987577461624 IErMin= 5 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 5.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-02 0.523D-01-0.156D+00-0.166D+00 0.128D+01 Coeff: -0.722D-02 0.523D-01-0.156D+00-0.166D+00 0.128D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=8.53D-07 MaxDP=1.87D-05 DE=-1.22D-08 OVMax= 2.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.44D+00 1.69D+00 1.32D+00 1.49D+00 E= -612.987577463091 Delta-E= -0.000000001467 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.987577463091 IErMin= 6 ErrMin= 3.88D-07 ErrMax= 3.88D-07 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.187D-01-0.303D-01-0.893D-01 0.847D-01 0.102D+01 Coeff: -0.310D-02 0.187D-01-0.303D-01-0.893D-01 0.847D-01 0.102D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.52D-06 DE=-1.47D-09 OVMax= 4.73D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 1.00D+00 1.44D+00 1.70D+00 1.36D+00 1.63D+00 CP: 1.23D+00 E= -612.987577463188 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 8.58D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.987577463188 IErMin= 7 ErrMin= 8.58D-08 ErrMax= 8.58D-08 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 2.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-04-0.106D-02 0.592D-02 0.224D-03-0.728D-01 0.124D+00 Coeff-Com: 0.944D+00 Coeff: 0.780D-04-0.106D-02 0.592D-02 0.224D-03-0.728D-01 0.124D+00 Coeff: 0.944D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=4.33D-07 DE=-9.70D-11 OVMax= 8.59D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.44D+00 1.70D+00 1.36D+00 1.66D+00 CP: 1.34D+00 1.19D+00 E= -612.987577463193 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -612.987577463193 IErMin= 8 ErrMin= 2.98D-08 ErrMax= 2.98D-08 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03-0.213D-02 0.397D-02 0.100D-01-0.173D-01-0.969D-01 Coeff-Com: 0.987D-01 0.100D+01 Coeff: 0.345D-03-0.213D-02 0.397D-02 0.100D-01-0.173D-01-0.969D-01 Coeff: 0.987D-01 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.14D-07 DE=-4.43D-12 OVMax= 2.47D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 4.17D-09 CP: 1.00D+00 1.44D+00 1.70D+00 1.36D+00 1.66D+00 CP: 1.37D+00 1.32D+00 1.09D+00 E= -612.987577463206 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -612.987577463206 IErMin= 9 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 2.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.722D-04-0.107D-03 0.788D-03 0.301D-02-0.129D-01 Coeff-Com: -0.513D-01 0.590D-01 0.100D+01 Coeff: 0.182D-04-0.722D-04-0.107D-03 0.788D-03 0.301D-02-0.129D-01 Coeff: -0.513D-01 0.590D-01 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=2.71D-08 DE=-1.30D-11 OVMax= 5.97D-08 SCF Done: E(RHF) = -612.987577463 A.U. after 9 cycles Convg = 0.2556D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126048441731D+02 PE=-1.781773673317D+03 EE= 3.927140771203D+02 Leave Link 502 at Fri Oct 12 13:35:49 2007, MaxMem= 6291456 cpu: 8.6 (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 13:35:49 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 13:35:50 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 13:35:52 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-1.35235355D+00-1.87879720D-01-5.42122514D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264433 0.000063686 0.000168650 2 6 -0.000048116 -0.000005993 -0.000281569 3 17 0.000088799 -0.000032815 0.000010765 4 1 -0.000002529 -0.000055092 0.000017276 5 1 -0.000038557 0.000047717 -0.000065600 6 8 0.000026265 -0.000160815 -0.000090800 7 1 0.000129968 -0.000031743 0.000070518 8 1 -0.000018995 0.000020150 0.000094205 9 1 0.000127599 0.000154905 0.000076554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281569 RMS 0.000108523 Leave Link 716 at Fri Oct 12 13:35:53 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000319634 RMS 0.000086277 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.03D+00 RLast= 2.10D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00343 0.00727 0.04955 0.05380 0.05671 Eigenvalues --- 0.06460 0.12659 0.13930 0.15538 0.16296 Eigenvalues --- 0.16859 0.22095 0.24474 0.25715 0.34135 Eigenvalues --- 0.37052 0.37210 0.37473 0.37732 0.42805 Eigenvalues --- 0.567551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.87557400D-06. Quartic linear search produced a step of 0.02751. Iteration 1 RMS(Cart)= 0.00314555 RMS(Int)= 0.00001152 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87107 -0.00032 0.00004 -0.00079 -0.00074 2.87033 R2 2.63021 0.00009 0.00002 -0.00006 -0.00004 2.63017 R3 2.04380 0.00001 0.00000 0.00006 0.00006 2.04386 R4 2.06134 -0.00001 0.00000 0.00016 0.00016 2.06150 R5 3.38185 0.00008 0.00007 0.00148 0.00155 3.38340 R6 2.04388 0.00005 -0.00001 0.00006 0.00005 2.04393 R7 2.04209 0.00004 -0.00002 -0.00007 -0.00010 2.04199 R8 1.78256 -0.00017 0.00001 -0.00030 -0.00029 1.78227 A1 1.98718 -0.00006 0.00000 0.00003 0.00003 1.98722 A2 1.91691 -0.00001 0.00000 -0.00047 -0.00046 1.91644 A3 1.87119 -0.00009 0.00001 -0.00023 -0.00023 1.87096 A4 1.86255 -0.00003 0.00006 -0.00067 -0.00061 1.86194 A5 1.94361 0.00013 -0.00005 0.00093 0.00089 1.94450 A6 1.88007 0.00007 -0.00003 0.00042 0.00039 1.88047 A7 1.96459 -0.00004 -0.00004 -0.00036 -0.00040 1.96418 A8 1.94358 0.00002 0.00003 0.00042 0.00045 1.94403 A9 1.92559 -0.00010 0.00005 0.00026 0.00030 1.92590 A10 1.86200 0.00000 0.00002 -0.00043 -0.00042 1.86158 A11 1.86629 0.00008 -0.00008 -0.00046 -0.00054 1.86575 A12 1.89843 0.00005 0.00003 0.00056 0.00058 1.89901 A13 1.92767 -0.00004 0.00000 -0.00033 -0.00033 1.92734 D1 1.09658 -0.00007 0.00016 -0.00362 -0.00346 1.09312 D2 -0.99356 -0.00005 0.00015 -0.00311 -0.00296 -0.99653 D3 -3.10346 -0.00006 0.00006 -0.00427 -0.00420 -3.10766 D4 -0.99069 0.00002 0.00008 -0.00245 -0.00237 -0.99305 D5 -3.08083 0.00004 0.00007 -0.00194 -0.00187 -3.08270 D6 1.09246 0.00003 -0.00001 -0.00310 -0.00311 1.08935 D7 -3.02873 -0.00001 0.00011 -0.00258 -0.00247 -3.03120 D8 1.16431 0.00001 0.00010 -0.00207 -0.00197 1.16234 D9 -0.94559 0.00000 0.00001 -0.00322 -0.00321 -0.94880 D10 1.13870 -0.00006 -0.00029 -0.00817 -0.00847 1.13023 D11 -3.02670 -0.00014 -0.00025 -0.00921 -0.00946 -3.03616 D12 -0.97938 0.00000 -0.00027 -0.00860 -0.00887 -0.98825 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.009548 0.001800 NO RMS Displacement 0.003148 0.001200 NO Predicted change in Energy=-1.440859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:35:53 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 0.032542 -0.033118 0.005176 2 6 0 0.010479 -0.014900 1.523820 3 17 0 1.644492 0.170625 2.231756 4 1 0 -0.398138 -0.933192 1.923355 5 1 0 -0.582654 0.814708 1.881015 6 8 0 0.743454 -1.100944 -0.534763 7 1 0 0.499115 0.869530 -0.365379 8 1 0 -1.004779 -0.033896 -0.332499 9 1 0 0.324301 -1.917929 -0.319466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518913 0.000000 3 Cl 2.756366 1.790417 0.000000 4 H 2.162180 1.081599 2.342191 0.000000 5 H 2.148498 1.080575 2.344790 1.758121 0.000000 6 O 1.391827 2.440186 3.175278 2.715458 3.356228 7 H 1.081562 2.142441 2.923264 3.048470 2.493895 8 H 1.090898 2.115899 3.692678 2.503123 2.407896 9 H 1.934691 2.667903 3.551577 2.553795 3.623808 6 7 8 9 6 O 0.000000 7 H 1.992777 0.000000 8 H 2.058111 1.754695 0.000000 9 H 0.943136 2.793313 2.305689 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): 13.3707235 3.3250224 2.9021391 Leave Link 202 at Fri Oct 12 13:35:54 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 163.4818402798 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 13:35:54 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 13:35:55 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 13:35:55 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 13:35:55 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= -612.987566310909 DIIS: error= 3.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.987566310909 IErMin= 1 ErrMin= 3.46D-04 ErrMax= 3.46D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=9.95D-04 OVMax= 8.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.88D-05 CP: 1.00D+00 E= -612.987577907357 Delta-E= -0.000011596448 Rises=F Damp=F DIIS: error= 7.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.987577907357 IErMin= 2 ErrMin= 7.08D-05 ErrMax= 7.08D-05 EMaxC= 1.00D-01 BMatC= 5.86D-07 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D+00 0.124D+01 Coeff: -0.241D+00 0.124D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=2.74D-04 DE=-1.16D-05 OVMax= 4.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.04D-06 CP: 1.00D+00 1.33D+00 E= -612.987579126725 Delta-E= -0.000001219368 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.987579126725 IErMin= 3 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 5.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-01-0.467D+00 0.140D+01 Coeff: 0.678D-01-0.467D+00 0.140D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=5.64D-06 MaxDP=1.16D-04 DE=-1.22D-06 OVMax= 1.72D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.42D+00 1.59D+00 E= -612.987579230172 Delta-E= -0.000000103446 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.987579230172 IErMin= 4 ErrMin= 5.11D-06 ErrMax= 5.11D-06 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-01-0.652D-01-0.137D-01 0.107D+01 Coeff: 0.127D-01-0.652D-01-0.137D-01 0.107D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=3.60D-05 DE=-1.03D-07 OVMax= 4.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.87D-07 CP: 1.00D+00 1.44D+00 1.72D+00 1.36D+00 E= -612.987579236808 Delta-E= -0.000000006637 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.987579236808 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-02 0.638D-01-0.187D+00-0.176D-01 0.115D+01 Coeff: -0.943D-02 0.638D-01-0.187D+00-0.176D-01 0.115D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=1.55D-05 DE=-6.64D-09 OVMax= 1.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.44D+00 1.77D+00 1.60D+00 1.28D+00 E= -612.987579237661 Delta-E= -0.000000000853 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.987579237661 IErMin= 6 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 2.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.703D-02-0.826D-02-0.722D-01 0.508D-01 0.102D+01 Coeff: -0.127D-02 0.703D-02-0.826D-02-0.722D-01 0.508D-01 0.102D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.51D-06 DE=-8.53D-10 OVMax= 3.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.41D-08 CP: 1.00D+00 1.44D+00 1.77D+00 1.64D+00 1.38D+00 CP: 1.21D+00 E= -612.987579237684 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 7.63D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.987579237684 IErMin= 7 ErrMin= 7.63D-08 ErrMax= 7.63D-08 EMaxC= 1.00D-01 BMatC= 6.72D-13 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-03-0.488D-02 0.125D-01 0.122D-01-0.734D-01-0.152D+00 Coeff-Com: 0.121D+01 Coeff: 0.760D-03-0.488D-02 0.125D-01 0.122D-01-0.734D-01-0.152D+00 Coeff: 0.121D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=2.90D-07 DE=-2.30D-11 OVMax= 5.34D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 7.21D-09 CP: 1.00D+00 1.44D+00 1.77D+00 1.64D+00 1.40D+00 CP: 1.32D+00 1.28D+00 E= -612.987579237691 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -612.987579237691 IErMin= 8 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 3.49D-14 BMatP= 6.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-04-0.412D-03 0.655D-03 0.350D-02-0.363D-02-0.487D-01 Coeff-Com: 0.108D-01 0.104D+01 Coeff: 0.731D-04-0.412D-03 0.655D-03 0.350D-02-0.363D-02-0.487D-01 Coeff: 0.108D-01 0.104D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=6.04D-08 DE=-7.05D-12 OVMax= 1.20D-07 SCF Done: E(RHF) = -612.987579238 A.U. after 8 cycles Convg = 0.4158D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126047130064D+02 PE=-1.781801630168D+03 EE= 3.927274976446D+02 Leave Link 502 at Fri Oct 12 13:36:00 2007, MaxMem= 6291456 cpu: 7.8 (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 13:36:00 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 13:36:01 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 13:36:03 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-1.35070030D+00-1.86656341D-01-4.96005758D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095350 0.000205111 0.000052347 2 6 0.000311551 0.000005342 0.000045259 3 17 -0.000179907 -0.000055476 -0.000081952 4 1 -0.000022352 -0.000017196 0.000024683 5 1 -0.000104540 0.000016439 -0.000061602 6 8 -0.000056683 -0.000029252 -0.000102930 7 1 0.000042356 -0.000023055 0.000030722 8 1 0.000053449 -0.000041925 0.000036767 9 1 0.000051476 -0.000059988 0.000056706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311551 RMS 0.000095251 Leave Link 716 at Fri Oct 12 13:36:03 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202344 RMS 0.000056545 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 Trust test= 1.23D+00 RLast= 1.80D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00341 0.00416 0.05240 0.05579 0.05937 Eigenvalues --- 0.06551 0.12702 0.13898 0.15546 0.16252 Eigenvalues --- 0.17365 0.22188 0.25416 0.30890 0.33552 Eigenvalues --- 0.36756 0.37235 0.37469 0.37782 0.41422 Eigenvalues --- 0.572111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.17553886D-06. Quartic linear search produced a step of 0.30146. Iteration 1 RMS(Cart)= 0.00216642 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87033 -0.00007 -0.00022 0.00002 -0.00021 2.87012 R2 2.63017 0.00008 -0.00001 0.00025 0.00024 2.63041 R3 2.04386 -0.00001 0.00002 -0.00009 -0.00007 2.04378 R4 2.06150 -0.00006 0.00005 -0.00019 -0.00015 2.06135 R5 3.38340 -0.00020 0.00047 -0.00029 0.00018 3.38358 R6 2.04393 0.00003 0.00002 0.00000 0.00001 2.04394 R7 2.04199 0.00005 -0.00003 0.00003 0.00000 2.04199 R8 1.78227 0.00004 -0.00009 0.00017 0.00008 1.78235 A1 1.98722 0.00002 0.00001 0.00011 0.00012 1.98734 A2 1.91644 0.00000 -0.00014 0.00019 0.00005 1.91650 A3 1.87096 -0.00004 -0.00007 -0.00011 -0.00018 1.87078 A4 1.86194 -0.00001 -0.00018 0.00005 -0.00014 1.86180 A5 1.94450 -0.00001 0.00027 -0.00064 -0.00038 1.94412 A6 1.88047 0.00004 0.00012 0.00044 0.00056 1.88103 A7 1.96418 0.00002 -0.00012 0.00012 0.00000 1.96418 A8 1.94403 0.00002 0.00014 0.00011 0.00024 1.94428 A9 1.92590 -0.00012 0.00009 -0.00046 -0.00037 1.92553 A10 1.86158 -0.00002 -0.00013 -0.00013 -0.00025 1.86133 A11 1.86575 0.00008 -0.00016 0.00056 0.00040 1.86615 A12 1.89901 0.00001 0.00018 -0.00018 0.00000 1.89901 A13 1.92734 0.00007 -0.00010 0.00032 0.00022 1.92755 D1 1.09312 0.00000 -0.00104 0.00071 -0.00033 1.09279 D2 -0.99653 -0.00001 -0.00089 0.00072 -0.00018 -0.99670 D3 -3.10766 0.00004 -0.00127 0.00118 -0.00009 -3.10775 D4 -0.99305 0.00000 -0.00071 0.00044 -0.00028 -0.99333 D5 -3.08270 -0.00001 -0.00056 0.00045 -0.00012 -3.08282 D6 1.08935 0.00004 -0.00094 0.00091 -0.00003 1.08932 D7 -3.03120 -0.00003 -0.00074 -0.00012 -0.00087 -3.03207 D8 1.16234 -0.00004 -0.00059 -0.00012 -0.00071 1.16163 D9 -0.94880 0.00001 -0.00097 0.00035 -0.00062 -0.94942 D10 1.13023 -0.00006 -0.00255 -0.00651 -0.00906 1.12117 D11 -3.03616 -0.00005 -0.00285 -0.00616 -0.00902 -3.04518 D12 -0.98825 -0.00002 -0.00267 -0.00595 -0.00862 -0.99687 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008617 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-6.885286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:36:04 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 0.031971 -0.032460 0.004696 2 6 0 0.010287 -0.015213 1.523247 3 17 0 1.644715 0.168482 2.230946 4 1 0 -0.398833 -0.933399 1.922532 5 1 0 -0.582338 0.814624 1.880746 6 8 0 0.742235 -1.100343 -0.536308 7 1 0 0.498944 0.870112 -0.365428 8 1 0 -1.005420 -0.033043 -0.332509 9 1 0 0.327251 -1.917874 -0.314906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518804 0.000000 3 Cl 2.756358 1.790513 0.000000 4 H 2.162262 1.081607 2.342083 0.000000 5 H 2.148136 1.080573 2.345188 1.758125 0.000000 6 O 1.391953 2.440291 3.175229 2.715843 3.356150 7 H 1.081523 2.142354 2.923394 3.048511 2.493501 8 H 1.090820 2.115611 3.692578 2.502758 2.407495 9 H 1.934974 2.664468 3.545413 2.550004 3.621434 6 7 8 9 6 O 0.000000 7 H 1.992758 0.000000 8 H 2.057902 1.754960 0.000000 9 H 0.943180 2.793725 2.308444 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): 13.3659982 3.3257363 2.9025185 Leave Link 202 at Fri Oct 12 13:36:05 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 163.4853195453 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 13:36:05 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 13:36:05 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 13:36:06 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 13:36:06 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= -612.987571299897 DIIS: error= 3.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.987571299897 IErMin= 1 ErrMin= 3.39D-04 ErrMax= 3.39D-04 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 7.67D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=9.70D-04 OVMax= 7.98D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.36D-05 CP: 1.00D+00 E= -612.987579289840 Delta-E= -0.000007989942 Rises=F Damp=F DIIS: error= 6.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.987579289840 IErMin= 2 ErrMin= 6.32D-05 ErrMax= 6.32D-05 EMaxC= 1.00D-01 BMatC= 4.10D-07 BMatP= 7.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D+00 0.123D+01 Coeff: -0.230D+00 0.123D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.67D-04 DE=-7.99D-06 OVMax= 3.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.39D-06 CP: 1.00D+00 1.32D+00 E= -612.987580086608 Delta-E= -0.000000796768 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.987580086608 IErMin= 3 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 4.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-01-0.400D+00 0.135D+01 Coeff: 0.534D-01-0.400D+00 0.135D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=1.11D-04 DE=-7.97D-07 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.41D+00 1.57D+00 E= -612.987580159943 Delta-E= -0.000000073335 Rises=F Damp=F DIIS: error= 5.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.987580159943 IErMin= 4 ErrMin= 5.22D-06 ErrMax= 5.22D-06 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-01-0.203D+00 0.322D+00 0.848D+00 Coeff: 0.326D-01-0.203D+00 0.322D+00 0.848D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=3.33D-05 DE=-7.33D-08 OVMax= 4.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.43D+00 1.73D+00 1.18D+00 E= -612.987580167175 Delta-E= -0.000000007232 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.987580167175 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.821D-01-0.239D+00-0.757D-01 0.124D+01 Coeff: -0.117D-01 0.821D-01-0.239D+00-0.757D-01 0.124D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=1.96D-05 DE=-7.23D-09 OVMax= 2.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.44D+00 1.80D+00 1.45D+00 1.38D+00 E= -612.987580168302 Delta-E= -0.000000001127 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.987580168302 IErMin= 6 ErrMin= 3.33D-07 ErrMax= 3.33D-07 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.208D-01-0.446D-01-0.642D-01 0.121D+00 0.971D+00 Coeff: -0.325D-02 0.208D-01-0.446D-01-0.642D-01 0.121D+00 0.971D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.74D-06 DE=-1.13D-09 OVMax= 3.75D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.40D-08 CP: 1.00D+00 1.44D+00 1.81D+00 1.49D+00 1.47D+00 CP: 1.09D+00 E= -612.987580168330 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.987580168330 IErMin= 7 ErrMin= 6.29D-08 ErrMax= 6.29D-08 EMaxC= 1.00D-01 BMatC= 7.84D-13 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-03-0.409D-02 0.121D-01 0.