Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3491523.cx1/Gau-23297.inp -scrdir=/tmp/pbs.3491523.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 23298. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 6-Feb-2010 ****************************************** %chk=/work/csy07/Mod2/1-Ni-nosymm/6.chk ------------------------------------------------------------- #p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm ------------------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/6=50,14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(-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 Sat Feb 6 19:28:30 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Ni -1.01515 0.18182 0. Cl -1.01515 -2.09818 0. Cl -3.29515 0.18182 0.00442 Cl 1.26484 0.18182 -0.00442 X -1.01515 2.47182 0. C -1.00289 2.47529 0.77383 C -1.002 2.48271 -0.72615 Cl 0.5115 2.47835 1.6706 H -1.9357 2.46808 1.29796 H -1.97177 2.48015 -1.1783 Cl 0.47002 2.49478 -1.69084 NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10. 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 10 IAtWgt= 58 35 35 35 12 12 35 1 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 1.0078250 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 0 3 1 1 3 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 2.7928460 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:28:30 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.28 estimate D2E/DX2 ! ! R2 R(1,3) 2.28 estimate D2E/DX2 ! ! R3 R(1,4) 2.28 estimate D2E/DX2 ! ! R4 R(1,5) 2.4205 estimate D2E/DX2 ! ! R5 R(1,6) 2.4128 estimate D2E/DX2 ! ! R6 R(5,6) 1.5 estimate D2E/DX2 ! ! R7 R(5,7) 1.76 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(6,10) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 161.3532 estimate D2E/DX2 ! ! A4 A(2,1,6) 162.4818 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.2547 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.3458 estimate D2E/DX2 ! ! A7 A(4,1,5) 89.7453 estimate D2E/DX2 ! ! A8 A(4,1,6) 89.6542 estimate D2E/DX2 ! ! A9 A(1,5,7) 99.724 estimate D2E/DX2 ! ! A10 A(1,5,8) 98.3836 estimate D2E/DX2 ! ! A11 A(6,5,7) 120.5973 estimate D2E/DX2 ! ! A12 A(6,5,8) 119.3662 estimate D2E/DX2 ! ! A13 A(7,5,8) 120.0365 estimate D2E/DX2 ! ! A14 A(1,6,9) 96.8893 estimate D2E/DX2 ! ! A15 A(1,6,10) 100.1401 estimate D2E/DX2 ! ! A16 A(5,6,9) 114.9612 estimate D2E/DX2 ! ! A17 A(5,6,10) 123.274 estimate D2E/DX2 ! ! A18 A(9,6,10) 121.7649 estimate D2E/DX2 ! ! D1 D(2,1,5,7) 59.848 estimate D2E/DX2 ! ! D2 D(2,1,5,8) -62.7396 estimate D2E/DX2 ! ! D3 D(3,1,5,7) 150.6027 estimate D2E/DX2 ! ! D4 D(3,1,5,8) 28.0151 estimate D2E/DX2 ! ! D5 D(4,1,5,7) -29.3973 estimate D2E/DX2 ! ! D6 D(4,1,5,8) -151.9849 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 66.9967 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -57.0789 estimate D2E/DX2 ! ! D9 D(3,1,6,9) -24.0991 estimate D2E/DX2 ! ! D10 D(3,1,6,10) -148.1747 estimate D2E/DX2 ! ! D11 D(4,1,6,9) 155.9009 estimate D2E/DX2 ! ! D12 D(4,1,6,10) 31.8253 estimate D2E/DX2 ! ! D13 D(7,5,6,9) -179.9995 estimate D2E/DX2 ! ! D14 D(7,5,6,10) 0.0003 estimate D2E/DX2 ! ! D15 D(8,5,6,9) 0.0001 estimate D2E/DX2 ! ! D16 D(8,5,6,10) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:28:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.015151 0.181818 0.000000 2 17 0 -1.015151 -2.098182 0.000000 3 17 0 -3.295147 0.181818 0.004421 4 17 0 1.264844 0.181818 -0.004421 5 6 0 -1.002892 2.475287 0.773827 6 6 0 -1.001996 2.482714 -0.726154 7 17 0 0.511502 2.478354 1.670600 8 1 0 -1.935703 2.468078 1.297958 9 1 0 -1.971769 2.480154 -1.178296 10 17 0 0.470023 2.494775 -1.690838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.280000 0.000000 3 Cl 2.280000 3.224407 0.000000 4 Cl 2.280000 3.224407 4.560000 0.000000 5 C 2.420528 4.638488 3.332629 3.317876 0.000000 6 C 2.412798 4.638111 3.329625 3.309620 1.500000 7 Cl 3.224229 5.105512 4.747716 2.940629 1.760000 8 H 2.785515 4.835580 2.957754 4.143269 1.070000 9 H 2.754241 4.823345 2.903876 4.139565 2.179342 10 Cl 3.227142 5.114678 4.732883 2.970776 2.871312 6 7 8 9 10 6 C 0.000000 7 Cl 2.834629 0.000000 8 H 2.229137 2.475435 0.000000 9 H 1.070000 3.779266 2.476546 0.000000 10 Cl 1.760000 3.361734 3.836812 2.495048 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8894119 0.5286369 0.4611628 Leave Link 202 at Sat Feb 6 19:28:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1208.9744595250 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:28:31 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 111 111 111 111 111 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:31 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:28:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.28321863633 Leave Link 401 at Sat Feb 6 19:28:33 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 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. Cycle 1 Pass 1 IDiag 1: E= -3866.45400730131 DIIS: error= 2.80D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3866.45400730131 IErMin= 1 ErrMin= 2.80D-01 ErrMax= 2.80D-01 EMaxC= 1.00D-01 BMatC= 2.63D+00 BMatP= 2.63D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.544 Goal= None Shift= 0.000 GapD= 0.544 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.97D-02 MaxDP=1.04D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3867.36166822193 Delta-E= -0.907660920626 Rises=F Damp=T DIIS: error= 4.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3867.36166822193 IErMin= 2 ErrMin= 4.14D-02 ErrMax= 4.14D-02 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 2.63D+00 IDIUse=3 WtCom= 5.86D-01 WtEn= 4.14D-01 Coeff-Com: -0.166D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.971D-01 0.110D+01 Gap= -0.079 Goal= None Shift= 0.000 RMSDP=1.52D-02 MaxDP=2.34D-01 DE=-9.08D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3866.20916710788 Delta-E= 1.152501114047 Rises=F Damp=F DIIS: error= 3.00D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3867.36166822193 IErMin= 2 ErrMin= 4.14D-02 ErrMax= 3.00D-01 EMaxC= 1.00D-01 BMatC= 2.48D+00 BMatP= 1.40D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.507D+00 0.228D-01 0.470D+00 Coeff: 0.507D+00 0.228D-01 0.470D+00 Gap= -0.045 Goal= None Shift= 0.000 RMSDP=1.28D-02 MaxDP=3.07D-01 DE= 1.15D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3867.43546516434 Delta-E= -1.226298056457 Rises=F Damp=F DIIS: error= 9.31D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3867.43546516434 IErMin= 2 ErrMin= 4.14D-02 ErrMax= 9.31D-02 EMaxC= 1.00D-01 BMatC= 7.00D-01 BMatP= 1.40D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.391D+00 0.639D-02 0.218D+00 0.385D+00 Coeff: 0.391D+00 0.639D-02 0.218D+00 0.385D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=8.37D-03 MaxDP=1.48D-01 DE=-1.23D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.14951091029 Delta-E= -0.714045745951 Rises=F Damp=F DIIS: error= 2.09D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.14951091029 IErMin= 5 ErrMin= 2.09D-02 ErrMax= 2.09D-02 EMaxC= 1.00D-01 BMatC= 2.34D-02 BMatP= 1.40D-01 IDIUse=3 WtCom= 7.91D-01 WtEn= 2.09D-01 Coeff-Com: 0.607D-02 0.149D+00-0.578D-01 0.571D-01 0.846D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.480D-02 0.118D+00-0.457D-01 0.452D-01 0.878D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.06D-03 MaxDP=3.70D-02 DE=-7.14D-01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.16252387051 Delta-E= -0.013012960220 Rises=F Damp=F DIIS: error= 5.85D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.16252387051 IErMin= 6 ErrMin= 5.85D-03 ErrMax= 5.85D-03 EMaxC= 1.00D-01 BMatC= 5.39D-03 BMatP= 2.34D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.85D-02 Coeff-Com: -0.721D-03 0.604D-01-0.160D-01-0.180D-01 0.350D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.222D+00 0.778D+00 Coeff: -0.678D-03 0.568D-01-0.151D-01-0.170D-01 0.343D+00 0.633D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.20D-03 MaxDP=1.84D-02 DE=-1.30D-02 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.16445325461 Delta-E= -0.001929384101 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.16445325461 IErMin= 6 ErrMin= 5.85D-03 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 6.64D-03 BMatP= 5.39D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.384D+00 Coeff-En: 0.616D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.384D+00 Coeff: 0.616D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.01D-03 MaxDP=5.29D-02 DE=-1.93D-03 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.09396697569 Delta-E= 0.070486278922 Rises=F Damp=F DIIS: error= 5.96D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3868.16445325461 IErMin= 6 ErrMin= 5.85D-03 ErrMax= 5.96D-02 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 5.39D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.222D+00 Coeff-En: 0.680D+00 0.977D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.222D+00 Coeff: 0.680D+00 0.977D-01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=3.06D-02 DE= 7.05D-02 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.15902948571 Delta-E= -0.065062510020 Rises=F Damp=F DIIS: error= 2.26D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -3868.16445325461 IErMin= 6 ErrMin= 5.85D-03 ErrMax= 2.26D-02 EMaxC= 1.00D-01 BMatC= 1.62D-02 BMatP= 5.39D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.122D-02 Coeff-En: 0.621D+00 0.000D+00 0.377D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.122D-02 Coeff: 0.621D+00 0.000D+00 0.377D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=9.07D-04 MaxDP=1.61D-02 DE=-6.51D-02 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.16838474984 Delta-E= -0.009355264126 Rises=F Damp=F DIIS: error= 1.62D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.16838474984 IErMin=10 ErrMin= 1.62D-03 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 4.36D-04 BMatP= 5.39D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.964D-03-0.424D-02 0.101D-02-0.192D-02-0.154D-01-0.975D-01 Coeff-Com: 0.312D+00-0.351D-01 0.255D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.614D-01 0.000D+00 0.000D+00 0.939D+00 Coeff: 0.949D-03-0.417D-02 0.998D-03-0.189D-02-0.151D-01-0.959D-01 Coeff: 0.308D+00-0.345D-01 0.251D+00 0.591D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=5.27D-03 DE=-9.36D-03 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.16885840382 Delta-E= -0.000473653979 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.16885840382 IErMin=11 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 5.34D-05 BMatP= 4.36D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.313D-03-0.480D-03 0.163D-03-0.675D-03 0.290D-02-0.359D-01 Coeff-Com: 0.750D-01-0.115D-01 0.296D-01 0.220D+00 0.721D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.309D-03-0.474D-03 0.161D-03-0.667D-03 0.287D-02-0.355D-01 Coeff: 0.741D-01-0.114D-01 0.293D-01 0.217D+00 0.724D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=6.38D-05 MaxDP=1.04D-03 DE=-4.74D-04 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.16889430209 Delta-E= -0.000035898267 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.16889430209 IErMin=12 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 5.34D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.120D-03 0.596D-04 0.148D-04-0.342D-04 0.216D-02 0.358D-02 Coeff-Com: -0.546D-02-0.207D-02-0.767D-02-0.839D-02 0.292D+00 0.726D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.369D-01 0.963D+00 Coeff: 0.120D-03 0.595D-04 0.147D-04-0.342D-04 0.216D-02 0.357D-02 Coeff: -0.545D-02-0.207D-02-0.766D-02-0.837D-02 0.291D+00 0.726D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=3.06D-04 DE=-3.59D-05 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.16889569571 Delta-E= -0.000001393624 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.16889569571 IErMin=13 ErrMin= 8.44D-05 ErrMax= 8.44D-05 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-04 0.275D-04 0.186D-04 0.671D-04 0.118D-02 0.947D-02 Coeff-Com: -0.153D-01-0.105D-02-0.288D-02-0.479D-01 0.611D-01 0.393D+00 Coeff-Com: 0.602D+00 Coeff: 0.789D-04 0.275D-04 0.186D-04 0.671D-04 0.118D-02 0.947D-02 Coeff: -0.153D-01-0.105D-02-0.288D-02-0.479D-01 0.611D-01 0.393D+00 Coeff: 0.602D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.89D-04 DE=-1.39D-06 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.16889620077 Delta-E= -0.000000505061 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.16889620077 IErMin=14 ErrMin= 2.90D-05 ErrMax= 2.90D-05 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 3.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-06 0.121D-05 0.911D-05 0.122D-04 0.520D-03 0.517D-02 Coeff-Com: -0.870D-02-0.242D-03 0.388D-02-0.308D-01-0.127D+00-0.216D+00 Coeff-Com: 0.386D+00 0.987D+00 Coeff: -0.934D-06 0.121D-05 0.911D-05 0.122D-04 0.520D-03 0.517D-02 Coeff: -0.870D-02-0.242D-03 0.388D-02-0.308D-01-0.127D+00-0.216D+00 Coeff: 0.386D+00 0.987D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.37D-04 DE=-5.05D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.16889654774 Delta-E= -0.000000346973 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.16889654774 IErMin=15 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-04 0.410D-05-0.100D-04-0.106D-04 0.187D-03 0.895D-04 Coeff-Com: -0.686D-03 0.504D-03 0.111D-02-0.169D-02-0.818D-01-0.220D+00 Coeff-Com: 0.147D-01 0.457D+00 0.830D+00 Coeff: -0.272D-04 0.410D-05-0.100D-04-0.106D-04 0.187D-03 0.895D-04 Coeff: -0.686D-03 0.504D-03 0.111D-02-0.169D-02-0.818D-01-0.220D+00 Coeff: 0.147D-01 0.457D+00 0.830D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=1.38D-04 DE=-3.47D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.16889665462 Delta-E= -0.000000106872 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.16889665462 IErMin=16 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-05 0.310D-05 0.147D-05 0.772D-06-0.267D-03-0.152D-02 Coeff-Com: 0.456D-02-0.346D-03 0.163D-02 0.104D-01 0.291D-01 0.333D-01 Coeff-Com: -0.109D+00-0.234D+00 0.121D-01 0.125D+01 Coeff: -0.415D-05 0.310D-05 0.147D-05 0.772D-06-0.267D-03-0.152D-02 Coeff: 0.456D-02-0.346D-03 0.163D-02 0.104D-01 0.291D-01 0.333D-01 Coeff: -0.109D+00-0.234D+00 0.121D-01 0.125D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=1.14D-04 DE=-1.07D-07 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.16889669968 Delta-E= -0.000000045063 Rises=F Damp=F DIIS: error= 7.50D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.16889669968 IErMin=17 ErrMin= 7.50D-06 ErrMax= 7.50D-06 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-05-0.317D-05-0.886D-06 0.986D-05-0.812D-04 0.373D-04 Coeff-Com: -0.130D-02 0.160D-03-0.264D-02-0.105D-02 0.350D-01 0.125D+00 Coeff-Com: 0.226D-01-0.191D+00-0.389D+00-0.277D+00 0.168D+01 Coeff: 0.998D-05-0.317D-05-0.886D-06 0.986D-05-0.812D-04 0.373D-04 Coeff: -0.130D-02 0.160D-03-0.264D-02-0.105D-02 0.350D-01 0.125D+00 Coeff: 0.226D-01-0.191D+00-0.389D+00-0.277D+00 0.168D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=1.03D-04 DE=-4.51D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.16889672183 Delta-E= -0.000000022149 Rises=F Damp=F DIIS: error= 7.04D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3868.16889672183 IErMin=18 ErrMin= 7.04D-06 ErrMax= 7.04D-06 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-05 0.140D-05 0.146D-06 0.349D-05-0.119D-04 0.368D-03 Coeff-Com: -0.203D-02 0.196D-03-0.120D-02-0.344D-02 0.127D-02 0.189D-01 Coeff-Com: 0.322D-01 0.181D-01-0.859D-01-0.339D+00 0.175D+00 0.119D+01 Coeff: 0.343D-05 0.140D-05 0.146D-06 0.349D-05-0.119D-04 0.368D-03 Coeff: -0.203D-02 0.196D-03-0.120D-02-0.344D-02 0.127D-02 0.189D-01 Coeff: 0.322D-01 0.181D-01-0.859D-01-0.339D+00 0.175D+00 0.119D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=4.82D-05 DE=-2.21D-08 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3868.16889672630 Delta-E= -0.000000004469 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3868.16889672630 IErMin=19 ErrMin= 5.88D-07 ErrMax= 5.88D-07 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-05 0.210D-07 0.148D-07 0.674D-06 0.246D-05 0.112D-03 Coeff-Com: -0.722D-03 0.716D-04-0.284D-03-0.115D-02-0.274D-02-0.737D-02 Coeff-Com: 0.766D-02 0.266D-01 0.122D-01-0.883D-01-0.155D+00 0.501D+00 Coeff-Com: 0.708D+00 Coeff: 0.143D-05 0.210D-07 0.148D-07 0.674D-06 0.246D-05 0.112D-03 Coeff: -0.722D-03 0.716D-04-0.284D-03-0.115D-02-0.274D-02-0.737D-02 Coeff: 0.766D-02 0.266D-01 0.122D-01-0.883D-01-0.155D+00 0.501D+00 Coeff: 0.708D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=8.79D-06 DE=-4.47D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3868.16889672643 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3868.16889672643 IErMin=20 ErrMin= 3.88D-07 ErrMax= 3.88D-07 EMaxC= 1.00D-01 BMatC= 9.70D-12 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-07 0.417D-07-0.182D-06-0.277D-07 0.353D-05-0.621D-05 Coeff-Com: 0.413D-04-0.472D-05 0.464D-04 0.792D-04-0.932D-03-0.487D-02 Coeff-Com: -0.253D-02 0.522D-02 0.142D-01 0.162D-01-0.625D-01-0.421D-02 Coeff-Com: 0.282D+00 0.757D+00 Coeff: 0.800D-07 0.417D-07-0.182D-06-0.277D-07 0.353D-05-0.621D-05 Coeff: 0.413D-04-0.472D-05 0.464D-04 0.792D-04-0.932D-03-0.487D-02 Coeff: -0.253D-02 0.522D-02 0.142D-01 0.162D-01-0.625D-01-0.421D-02 Coeff: 0.282D+00 0.757D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=1.32D-06 DE=-1.38D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: E= -3868.16889672644 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3868.16889672644 IErMin=20 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 9.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-08-0.262D-07-0.665D-08-0.719D-06-0.892D-05 0.558D-04 Coeff-Com: -0.706D-05 0.389D-04 0.833D-04 0.262D-05-0.579D-03-0.104D-02 Coeff-Com: -0.294D-03 0.208D-02 0.444D-02 0.738D-03-0.254D-01 0.228D-01 Coeff-Com: 0.124D+00 0.873D+00 Coeff: -0.483D-08-0.262D-07-0.665D-08-0.719D-06-0.892D-05 0.558D-04 Coeff: -0.706D-05 0.389D-04 0.833D-04 0.262D-05-0.579D-03-0.104D-02 Coeff: -0.294D-03 0.208D-02 0.444D-02 0.738D-03-0.254D-01 0.228D-01 Coeff: 0.124D+00 0.873D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=2.48D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: E= -3868.16889672643 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3868.16889672644 IErMin=20 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-08-0.584D-08-0.363D-07-0.100D-05 0.718D-05-0.659D-06 Coeff-Com: 0.141D-05 0.114D-04 0.725D-04 0.283D-03-0.274D-04-0.415D-03 Coeff-Com: -0.473D-03-0.109D-02 0.601D-02-0.613D-02-0.203D-01-0.324D-01 Coeff-Com: 0.204D+00 0.851D+00 Coeff: -0.575D-08-0.584D-08-0.363D-07-0.100D-05 0.718D-05-0.659D-06 Coeff: 0.141D-05 0.114D-04 0.725D-04 0.283D-03-0.274D-04-0.415D-03 Coeff: -0.473D-03-0.109D-02 0.601D-02-0.613D-02-0.203D-01-0.324D-01 Coeff: 0.204D+00 0.851D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=6.25D-08 DE= 1.91D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.16889673 A.U. after 22 cycles Convg = 0.3958D-08 -V/T = 2.0036 KE= 3.854248723875D+03 PE=-1.164339483454D+04 EE= 2.712002754409D+03 Leave Link 502 at Sat Feb 6 19:29:11 2010, MaxMem= 33554432 cpu: 38.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -297.92972-100.73589-100.73203-100.62834-100.61292 Alpha occ. eigenvalues -- -100.60735 -35.56287 -30.92486 -30.92216 -30.89076 Alpha occ. eigenvalues -- -10.13031 -10.12945 -9.30471 -9.30104 -9.19422 Alpha occ. eigenvalues -- -9.17842 -9.17332 -7.07844 -7.07461 -7.06598 Alpha occ. eigenvalues -- -7.06515 -7.06234 -7.06148 -6.96342 -6.95783 Alpha occ. eigenvalues -- -6.95732 -6.94864 -6.94318 -6.94199 -6.94065 Alpha occ. eigenvalues -- -6.93643 -6.93600 -3.92027 -2.50677 -2.50294 Alpha occ. eigenvalues -- -2.44576 -0.80365 -0.76637 -0.63807 -0.62145 Alpha occ. eigenvalues -- -0.60694 -0.59526 -0.49685 -0.41386 -0.35752 Alpha occ. eigenvalues -- -0.32751 -0.30780 -0.25804 -0.23063 -0.22123 Alpha occ. eigenvalues -- -0.21698 -0.19406 -0.18275 -0.17621 -0.16223 Alpha occ. eigenvalues -- -0.15844 -0.14772 -0.13145 -0.12543 -0.11639 Alpha occ. eigenvalues -- -0.10097 -0.09812 -0.09510 -0.09426 Alpha virt. eigenvalues -- 0.03576 0.04123 0.10133 0.14012 0.15241 Alpha virt. eigenvalues -- 0.16896 0.18811 0.21776 0.24917 0.26595 Alpha virt. eigenvalues -- 0.31681 0.33094 0.34884 0.39202 0.40848 Alpha virt. eigenvalues -- 0.60060 0.63370 0.66478 0.66924 0.67352 Alpha virt. eigenvalues -- 0.71389 0.71566 0.75851 0.76347 0.77539 Alpha virt. eigenvalues -- 0.77933 0.80336 0.80689 0.83395 0.84424 Alpha virt. eigenvalues -- 0.86655 0.88283 0.90286 0.90927 0.93395 Alpha virt. eigenvalues -- 0.95287 0.99780 1.01863 1.05653 1.12732 Alpha virt. eigenvalues -- 1.13082 1.20893 1.40400 1.76068 1.78290 Alpha virt. eigenvalues -- 1.98555 3.18015 3.21114 3.27895 3.30485 Alpha virt. eigenvalues -- 3.32722 23.15471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.126998 0.140776 0.128687 0.149168 0.026051 0.026444 2 Cl 0.140776 17.354981 -0.038162 -0.038053 0.000223 0.000321 3 Cl 0.128687 -0.038162 17.409421 0.001989 -0.014042 -0.015842 4 Cl 0.149168 -0.038053 0.001989 17.492632 -0.012382 -0.011356 5 C 0.026051 0.000223 -0.014042 -0.012382 5.954323 0.169985 6 C 0.026444 0.000321 -0.015842 -0.011356 0.169985 5.967917 7 Cl -0.038641 -0.000087 0.000577 -0.059914 0.173556 -0.069334 8 H -0.014685 -0.000013 0.008046 0.000110 0.341580 -0.036414 9 H -0.014352 -0.000014 0.009650 0.000115 -0.041082 0.336512 10 Cl -0.038169 -0.000095 0.000572 -0.053846 -0.061063 0.177388 7 8 9 10 1 Ni -0.038641 -0.014685 -0.014352 -0.038169 2 Cl -0.000087 -0.000013 -0.000014 -0.000095 3 Cl 0.000577 0.008046 0.009650 0.000572 4 Cl -0.059914 0.000110 0.000115 -0.053846 5 C 0.173556 0.341580 -0.041082 -0.061063 6 C -0.069334 -0.036414 0.336512 0.177388 7 Cl 16.843566 -0.027495 0.001617 0.014414 8 H -0.027495 0.416320 0.001369 0.001103 9 H 0.001617 0.001369 0.420623 -0.025314 10 Cl 0.014414 0.001103 -0.025314 16.813426 Mulliken atomic charges: 1 1 Ni 0.507725 2 Cl -0.419876 3 Cl -0.490895 4 Cl -0.468463 5 C -0.537149 6 C -0.545622 7 Cl 0.161741 8 H 0.310078 9 H 0.310876 10 Cl 0.171584 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.507725 2 Cl -0.419876 3 Cl -0.490895 4 Cl -0.468463 5 C -0.227070 6 C -0.234746 7 Cl 0.161741 8 H 0.000000 9 H 0.000000 10 Cl 0.171584 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 2972.1251 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0590 Y= 4.3293 Z= 0.0290 Tot= 5.3011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.1221 YY= -107.1710 ZZ= -94.7028 XY= -9.1571 XZ= -0.2645 YZ= 0.0449 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4568 YY= 0.4943 ZZ= 12.9625 XY= -9.1571 XZ= -0.2645 YZ= 0.0449 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 257.2815 YYY= -215.3190 ZZZ= -0.3726 XYY= 57.0589 XXY= -60.3817 XXZ= 0.1439 XZZ= 56.0882 YZZ= -75.2534 YYZ= -0.0780 XYZ= -0.8174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1744.1902 YYYY= -2010.7708 ZZZZ= -598.4605 XXXY= -59.1776 XXXZ= -0.2316 YYYX= -98.9722 YYYZ= 0.0883 ZZZX= -2.5959 ZZZY= 0.2298 XXYY= -545.5061 XXZZ= -326.9236 YYZZ= -427.7162 XXYZ= 0.8515 YYXZ= -2.1474 ZZXY= -24.8454 N-N= 1.208974459525D+03 E-N=-1.164339483724D+04 KE= 3.854248723875D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:29:12 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:29:12 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:29:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:29:19 2010, MaxMem= 33554432 cpu: 7.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.20351948D+00 1.70326893D+00 1.14164768D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000107728 0.031221063 0.001033904 2 17 -0.000617956 0.011217677 -0.000132463 3 17 0.002681798 0.009144257 -0.000002213 4 17 0.001435178 -0.021388047 -0.001109660 5 6 0.004107857 -0.043049743 -0.105205433 6 6 -0.008698935 -0.044883960 0.106717505 7 17 0.006271143 0.024853240 0.024011271 8 1 -0.005113317 0.004498659 0.005329669 9 1 -0.003809847 0.004655554 -0.011234716 10 17 0.003851806 0.023731299 -0.019407863 ------------------------------------------------------------------- Cartesian Forces: Max 0.106717505 RMS 0.031883251 Leave Link 716 at Sat Feb 6 19:29:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071798774 RMS 0.020843774 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20844D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00932 0.01298 0.01484 0.03079 0.03455 Eigenvalues --- 0.04535 0.05951 0.06651 0.07231 0.10190 Eigenvalues --- 0.10468 0.11303 0.11303 0.11303 0.13375 Eigenvalues --- 0.20736 0.22011 0.24766 0.24976 0.29539 Eigenvalues --- 0.29539 0.32055 0.37230 0.372301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.04412865D-02 EMin= 9.32150733D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.08183200 RMS(Int)= 0.00454125 Iteration 2 RMS(Cart)= 0.00445097 RMS(Int)= 0.00105198 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00105196 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00105196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 -0.01122 0.00000 -0.03350 -0.03350 4.27508 R2 4.30858 -0.00268 0.00000 -0.00799 -0.00799 4.30058 R3 4.30858 0.00143 0.00000 0.00428 0.00428 4.31285 R4 4.57414 -0.01430 0.00000 -0.05552 -0.05561 4.51853 R5 4.55953 -0.01702 0.00000 -0.06466 -0.06482 4.49471 R6 2.83459 -0.07180 0.00000 -0.10653 -0.10613 2.72846 R7 3.32592 0.01768 0.00000 0.02647 0.02647 3.35239 R8 2.02201 0.00703 0.00000 0.00870 0.00870 2.03071 R9 2.02201 0.00818 0.00000 0.01013 0.01013 2.03213 R10 3.32592 0.01403 0.00000 0.02101 0.02101 3.34692 A1 1.57080 0.01277 0.00000 0.01724 0.01755 1.58835 A2 1.57080 -0.02930 0.00000 -0.04837 -0.04872 1.52207 A3 2.81614 0.00718 0.00000 0.00836 0.00821 2.82436 A4 2.83584 0.00723 0.00000 0.00797 0.00783 2.84367 A5 1.57524 -0.01467 0.00000 -0.02512 -0.02546 1.54978 A6 1.57683 -0.01587 0.00000 -0.02840 -0.02862 1.54821 A7 1.56635 0.03076 0.00000 0.05709 0.05749 1.62384 A8 1.56476 0.03124 0.00000 0.05575 0.05615 1.62091 A9 1.74051 0.04797 0.00000 0.11366 0.11270 1.85321 A10 1.71712 -0.02409 0.00000 -0.01921 -0.02055 1.69657 A11 2.10482 0.02425 0.00000 0.04846 0.04474 2.14956 A12 2.08333 -0.01197 0.00000 -0.01940 -0.01985 2.06348 A13 2.09503 -0.01228 0.00000 -0.02906 -0.03009 2.06494 A14 1.69104 -0.02329 0.00000 -0.01594 -0.01739 1.67365 A15 1.74777 0.04361 0.00000 0.10385 0.10316 1.85093 A16 2.00645 -0.00755 0.00000 -0.00460 -0.00504 2.00141 A17 2.15154 0.01972 0.00000 0.03687 0.03286 2.18440 A18 2.12520 -0.01217 0.00000 -0.03227 -0.03335 2.09185 D1 1.04454 -0.00194 0.00000 0.01510 0.01475 1.05930 D2 -1.09501 0.00452 0.00000 0.01911 0.01964 -1.07537 D3 2.62851 -0.00517 0.00000 -0.00504 -0.00617 2.62234 D4 0.48896 0.00129 0.00000 -0.00104 -0.00129 0.48767 D5 -0.51308 -0.00113 0.00000 -0.00243 -0.00379 -0.51687 D6 -2.65264 0.00533 0.00000 0.00157 0.00110 -2.65154 D7 1.16931 -0.00953 0.00000 -0.03578 -0.03625 1.13306 D8 -0.99622 -0.00146 0.00000 -0.02485 -0.02440 -1.02062 D9 -0.42061 -0.00216 0.00000 -0.00361 -0.00337 -0.42397 D10 -2.58614 0.00592 0.00000 0.00731 0.00848 -2.57765 D11 2.72098 -0.00839 0.00000 -0.02038 -0.01992 2.70106 D12 0.55546 -0.00031 0.00000 -0.00945 -0.00807 0.54738 D13 -3.14158 0.03309 0.00000 0.11256 0.11365 -3.02793 D14 0.00000 0.00049 0.00000 -0.00005 0.00004 0.00005 D15 0.00000 0.00083 0.00000 0.00218 0.00219 0.00219 D16 3.14159 -0.03177 0.00000 -0.11043 -0.11142 3.03017 Item Value Threshold Converged? Maximum Force 0.071799 0.000450 NO RMS Force 0.020844 0.000300 NO Maximum Displacement 0.295750 0.001800 NO RMS Displacement 0.083630 0.001200 NO Predicted change in Energy=-3.123904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.006366 0.167836 0.001123 2 17 0 -1.037509 -2.094224 0.000737 3 17 0 -3.281021 0.239098 0.000896 4 17 0 1.271376 0.025314 -0.016297 5 6 0 -0.985556 2.439429 0.747317 6 6 0 -0.988804 2.441653 -0.696516 7 17 0 0.489437 2.628542 1.714651 8 1 0 -1.931069 2.422331 1.257700 9 1 0 -1.966890 2.427646 -1.143222 10 17 0 0.444961 2.629008 -1.719291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.262275 0.000000 3 Cl 2.275771 3.236933 0.000000 4 Cl 2.282263 3.134275 4.557446 0.000000 5 C 2.391103 4.595007 3.266154 3.391872 0.000000 6 C 2.378498 4.589414 3.254519 3.377840 1.443838 7 Cl 3.350922 5.251056 4.781501 3.222484 1.774007 8 H 2.741680 4.772596 2.858047 4.198143 1.074606 9 H 2.709035 4.756017 2.797444 4.186588 2.130092 10 Cl 3.335197 5.240719 4.749069 3.219064 2.857704 6 7 8 9 10 6 C 0.000000 7 Cl 2.834404 0.000000 8 H 2.169607 2.471877 0.000000 9 H 1.075358 3.773770 2.401195 0.000000 10 Cl 1.771116 3.434230 3.814539 2.487856 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8597618 0.5138622 0.4480020 Leave Link 202 at Sat Feb 6 19:29:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1196.1541852344 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:29:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 111 111 111 111 111 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:20 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:29:20 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.31294513514 Leave Link 401 at Sat Feb 6 19:29:21 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.18425375732 DIIS: error= 1.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.18425375732 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 1.43D-02 BMatP= 1.43D-02 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.15D-02 MaxDP=2.16D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3866.48621845985 Delta-E= 1.698035297468 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.73D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.18425375732 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 2.73D-01 EMaxC= 1.00D+00 BMatC= 2.73D+00 BMatP= 1.43D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D+00 0.917D-02 Coeff: 0.991D+00 0.917D-02 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.04D-03 MaxDP=2.82D-02 DE= 1.70D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.19662118112 Delta-E= -1.710402721272 Rises=F Damp=F DIIS: error= 6.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.19662118112 IErMin= 3 ErrMin= 6.37D-03 ErrMax= 6.37D-03 EMaxC= 1.00D+00 BMatC= 1.21D-03 BMatP= 1.43D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-01 0.171D-01 0.970D+00 Coeff: 0.128D-01 0.171D-01 0.970D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.85D-04 MaxDP=5.00D-03 DE=-1.71D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.19714428213 Delta-E= -0.000523101009 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.19714428213 IErMin= 4 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D+00 BMatC= 2.56D-04 BMatP= 1.21D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-02 0.705D-02 0.443D+00 0.558D+00 Coeff: -0.814D-02 0.705D-02 0.443D+00 0.558D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=6.76D-03 DE=-5.23D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.19735918957 Delta-E= -0.000214907432 Rises=F Damp=F DIIS: error= 6.90D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.19735918957 IErMin= 5 ErrMin= 6.90D-04 ErrMax= 6.90D-04 EMaxC= 1.00D+00 BMatC= 7.41D-05 BMatP= 2.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.223D-03 0.114D+00 0.332D+00 0.558D+00 Coeff: -0.397D-02 0.223D-03 0.114D+00 0.332D+00 0.558D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=2.72D-03 DE=-2.15D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.19744338274 Delta-E= -0.000084193177 Rises=F Damp=F DIIS: error= 7.15D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.19744338274 IErMin= 5 ErrMin= 6.90D-04 ErrMax= 7.15D-04 EMaxC= 1.00D+00 BMatC= 2.04D-05 BMatP= 7.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02-0.496D-03 0.842D-01 0.153D+00 0.282D+00 0.484D+00 Coeff: -0.201D-02-0.496D-03 0.842D-01 0.153D+00 0.282D+00 0.484D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=5.96D-04 DE=-8.42D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.19746444849 Delta-E= -0.000021065752 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.19746444849 IErMin= 7 ErrMin= 2.61D-04 ErrMax= 2.61D-04 EMaxC= 1.00D+00 BMatC= 8.20D-07 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.567D-04-0.265D-01-0.809D-01-0.122D+00-0.587D-01 Coeff-Com: 0.129D+01 Coeff: 0.415D-03-0.567D-04-0.265D-01-0.809D-01-0.122D+00-0.587D-01 Coeff: 0.129D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=1.69D-03 DE=-2.11D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.19747914470 Delta-E= -0.000014696210 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.19747914470 IErMin= 8 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D+00 BMatC= 1.25D-06 BMatP= 8.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-03 0.135D-03-0.367D-01-0.516D-01-0.819D-01-0.905D-02 Coeff-Com: 0.171D+00 0.101D+01 Coeff: 0.666D-03 0.135D-03-0.367D-01-0.516D-01-0.819D-01-0.905D-02 Coeff: 0.171D+00 0.101D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=1.22D-03 DE=-1.47D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.19748717579 Delta-E= -0.000008031082 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.19748717579 IErMin= 9 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D+00 BMatC= 2.42D-07 BMatP= 8.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03 0.619D-04 0.208D-02 0.252D-01 0.266D-01 0.455D-01 Coeff-Com: -0.104D+01 0.519D+00 0.143D+01 Coeff: 0.255D-03 0.619D-04 0.208D-02 0.252D-01 0.266D-01 0.455D-01 Coeff: -0.104D+01 0.519D+00 0.143D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=7.84D-05 MaxDP=2.08D-03 DE=-8.03D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.19749310191 Delta-E= -0.000005926120 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.19749310191 IErMin=10 ErrMin= 6.20D-05 ErrMax= 6.20D-05 EMaxC= 1.00D+00 BMatC= 1.74D-07 BMatP= 2.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-04 0.689D-05 0.681D-02 0.147D-01 0.145D-01-0.937D-02 Coeff-Com: -0.463D+00 0.144D+00 0.648D+00 0.644D+00 Coeff: 0.243D-04 0.689D-05 0.681D-02 0.147D-01 0.145D-01-0.937D-02 Coeff: -0.463D+00 0.144D+00 0.648D+00 0.644D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.89D-04 DE=-5.93D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.19749339229 Delta-E= -0.000000290387 Rises=F Damp=F DIIS: error= 8.81D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.19749339229 IErMin=11 ErrMin= 8.81D-06 ErrMax= 8.81D-06 EMaxC= 1.00D+00 BMatC= 8.24D-09 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-04-0.798D-06 0.383D-02 0.572D-02 0.573D-02-0.145D-01 Coeff-Com: -0.115D+00 0.926D-02 0.163D+00 0.331D+00 0.611D+00 Coeff: -0.427D-04-0.798D-06 0.383D-02 0.572D-02 0.573D-02-0.145D-01 Coeff: -0.115D+00 0.926D-02 0.163D+00 0.331D+00 0.611D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=6.54D-05 DE=-2.90D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.19749341667 Delta-E= -0.000000024372 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.19749341667 IErMin=11 ErrMin= 8.81D-06 ErrMax= 1.04D-05 EMaxC= 1.00D+00 BMatC= 4.12D-09 BMatP= 8.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-04 0.169D-05-0.459D-03 0.353D-03 0.224D-02 0.319D-02 Coeff-Com: 0.755D-01-0.409D-01-0.128D+00-0.104D+00 0.301D+00 0.891D+00 Coeff: -0.401D-04 0.169D-05-0.459D-03 0.353D-03 0.224D-02 0.319D-02 Coeff: 0.755D-01-0.409D-01-0.128D+00-0.104D+00 0.301D+00 0.891D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=4.57D-05 DE=-2.44D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.19749342824 Delta-E= -0.000000011576 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.19749342824 IErMin=13 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D+00 BMatC= 4.72D-10 BMatP= 4.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-05-0.368D-06-0.123D-02-0.117D-02-0.294D-03 0.728D-02 Coeff-Com: 0.522D-01-0.174D-01-0.816D-01-0.135D+00-0.860D-01 0.342D+00 Coeff-Com: 0.921D+00 Coeff: 0.314D-05-0.368D-06-0.123D-02-0.117D-02-0.294D-03 0.728D-02 Coeff: 0.522D-01-0.174D-01-0.816D-01-0.135D+00-0.860D-01 0.342D+00 Coeff: 0.921D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=2.34D-05 DE=-1.16D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.19749343024 Delta-E= -0.000000001995 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.19749343024 IErMin=14 ErrMin= 6.06D-07 ErrMax= 6.06D-07 EMaxC= 1.00D+00 BMatC= 6.53D-11 BMatP= 4.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-05-0.904D-06-0.309D-03-0.363D-03-0.168D-03 0.255D-02 Coeff-Com: 0.275D-02 0.778D-03-0.293D-02-0.299D-01-0.843D-01-0.198D-01 Coeff-Com: 0.351D+00 0.781D+00 Coeff: 0.567D-05-0.904D-06-0.309D-03-0.363D-03-0.168D-03 0.255D-02 Coeff: 0.275D-02 0.778D-03-0.293D-02-0.299D-01-0.843D-01-0.198D-01 Coeff: 0.351D+00 0.781D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=7.33D-06 DE=-2.00D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.19749343044 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.19749343044 IErMin=14 ErrMin= 6.06D-07 ErrMax= 7.96D-07 EMaxC= 1.00D+00 BMatC= 1.90D-11 BMatP= 6.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-06-0.181D-06 0.898D-04-0.465D-04-0.106D-03-0.101D-02 Coeff-Com: -0.353D-02 0.226D-02 0.695D-02 0.974D-02-0.133D-02-0.371D-01 Coeff-Com: -0.816D-01 0.935D-01 0.101D+01 Coeff: 0.409D-06-0.181D-06 0.898D-04-0.465D-04-0.106D-03-0.101D-02 Coeff: -0.353D-02 0.226D-02 0.695D-02 0.974D-02-0.133D-02-0.371D-01 Coeff: -0.816D-01 0.935D-01 0.101D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=2.43D-06 DE=-2.07D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.19749343046 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.19749343046 IErMin=16 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D+00 BMatC= 1.57D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-06-0.361D-07 0.523D-04-0.669D-05-0.475D-04-0.542D-03 Coeff-Com: -0.153D-02 0.108D-02 0.274D-02 0.485D-02 0.299D-02-0.141D-01 Coeff-Com: -0.482D-01 0.769D-02 0.392D+00 0.653D+00 Coeff: -0.108D-06-0.361D-07 0.523D-04-0.669D-05-0.475D-04-0.542D-03 Coeff: -0.153D-02 0.108D-02 0.274D-02 0.485D-02 0.299D-02-0.141D-01 Coeff: -0.482D-01 0.769D-02 0.392D+00 0.653D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=3.47D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.19749343046 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 5.44D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3868.19749343046 IErMin=17 ErrMin= 5.44D-08 ErrMax= 5.44D-08 EMaxC= 1.00D+00 BMatC= 1.47D-13 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-07 0.274D-07-0.177D-05 0.586D-05 0.460D-05 0.139D-04 Coeff-Com: 0.302D-03-0.542D-04-0.756D-03-0.561D-03 0.181D-02 0.357D-02 Coeff-Com: -0.118D-02-0.172D-01-0.759D-01 0.256D+00 0.834D+00 Coeff: -0.966D-07 0.274D-07-0.177D-05 0.586D-05 0.460D-05 0.139D-04 Coeff: 0.302D-03-0.542D-04-0.756D-03-0.561D-03 0.181D-02 0.357D-02 Coeff: -0.118D-02-0.172D-01-0.759D-01 0.256D+00 0.834D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=3.32D-07 DE= 4.55D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.19749343047 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3868.19749343047 IErMin=18 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D+00 BMatC= 6.67D-14 BMatP= 1.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-07 0.345D-08-0.873D-05 0.676D-05 0.219D-04 0.120D-03 Coeff-Com: 0.608D-04-0.228D-03-0.903D-04-0.537D-03-0.998D-03 0.132D-02 Coeff-Com: 0.955D-02 0.302D-02-0.529D-01-0.189D+00-0.244D+00 0.147D+01 Coeff: 0.336D-07 0.345D-08-0.873D-05 0.676D-05 0.219D-04 0.120D-03 Coeff: 0.608D-04-0.228D-03-0.903D-04-0.537D-03-0.998D-03 0.132D-02 Coeff: 0.955D-02 0.302D-02-0.529D-01-0.189D+00-0.244D+00 0.147D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=3.87D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3868.19749343046 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -3868.19749343047 IErMin=19 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D+00 BMatC= 9.62D-15 BMatP= 6.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.29D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.29D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.30D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.74D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.692D-06 0.117D-04-0.504D-04-0.336D-04 0.171D-03 0.696D-04 Coeff-Com: -0.583D-03-0.727D-03 0.181D-02 0.347D-02 0.906D-02-0.110D+00 Coeff-Com: -0.270D+00 0.254D+00 0.111D+01 Coeff: -0.692D-06 0.117D-04-0.504D-04-0.336D-04 0.171D-03 0.696D-04 Coeff: -0.583D-03-0.727D-03 0.181D-02 0.347D-02 0.906D-02-0.110D+00 Coeff: -0.270D+00 0.254D+00 0.111D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=9.37D-09 MaxDP=2.40D-07 DE= 7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.19749343 A.U. after 19 cycles Convg = 0.9369D-08 -V/T = 2.0036 KE= 3.854255081640D+03 PE=-1.161754336829D+04 EE= 2.698936607988D+03 Leave Link 502 at Sat Feb 6 19:29:55 2010, MaxMem= 33554432 cpu: 33.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:29:55 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:29:55 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:30:02 2010, MaxMem= 33554432 cpu: 7.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.14630085D+00 1.65388127D+00 1.89298573D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.006037448 0.037015176 0.001340619 2 17 -0.004449434 0.006567492 -0.000087718 3 17 0.001093489 0.007094892 -0.000016091 4 17 -0.003221818 -0.000388161 0.000008358 5 6 0.002630819 -0.040816555 -0.073193053 6 6 -0.008239880 -0.042298518 0.074927448 7 17 0.005287631 0.012756823 0.011020994 8 1 -0.002315377 0.003206703 0.004670274 9 1 -0.000886826 0.003387453 -0.009545873 10 17 0.004063949 0.013474695 -0.009124958 ------------------------------------------------------------------- Cartesian Forces: Max 0.074927448 RMS 0.023642502 Leave Link 716 at Sat Feb 6 19:30:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049086132 RMS 0.012007619 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12008D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.86D-02 DEPred=-3.12D-02 R= 9.15D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9926D-01 Trust test= 9.15D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15140515 RMS(Int)= 0.01803885 Iteration 2 RMS(Cart)= 0.02261516 RMS(Int)= 0.00662187 Iteration 3 RMS(Cart)= 0.00055709 RMS(Int)= 0.00661268 Iteration 4 RMS(Cart)= 0.00000670 RMS(Int)= 0.00661268 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00661268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27508 -0.00651 -0.06699 0.00000 -0.06699 4.20809 R2 4.30058 -0.00087 -0.01598 0.00000 -0.01598 4.28460 R3 4.31285 -0.00319 0.00855 0.00000 0.00855 4.32140 R4 4.51853 -0.02677 -0.11121 0.00000 -0.11195 4.40658 R5 4.49471 -0.02587 -0.12963 0.00000 -0.13119 4.36352 R6 2.72846 -0.04909 -0.21226 0.00000 -0.20828 2.52017 R7 3.35239 0.01176 0.05294 0.00000 0.05294 3.40533 R8 2.03071 0.00420 0.01741 0.00000 0.01741 2.04812 R9 2.03213 0.00473 0.02025 0.00000 0.02025 2.05238 R10 3.34692 0.00998 0.04201 0.00000 0.04201 3.38894 A1 1.58835 0.00929 0.03510 0.00000 0.03696 1.62531 A2 1.52207 -0.00049 -0.09745 0.00000 -0.09951 1.42257 A3 2.82436 0.00426 0.01643 0.00000 0.01521 2.83956 A4 2.84367 0.00343 0.01566 0.00000 0.01472 2.85839 A5 1.54978 -0.00902 -0.05093 0.00000 -0.05308 1.49670 A6 1.54821 -0.01001 -0.05724 0.00000 -0.05863 1.48958 A7 1.62384 0.00066 0.11498 0.00000 0.11735 1.74120 A8 1.62091 0.00166 0.11230 0.00000 0.11462 1.73553 A9 1.85321 0.02109 0.22540 0.00000 0.21769 2.07090 A10 1.69657 -0.01121 -0.04109 0.00000 -0.04669 1.64988 A11 2.14956 0.00695 0.08947 0.00000 0.06448 2.21404 A12 2.06348 -0.00334 -0.03971 0.00000 -0.04150 2.02198 A13 2.06494 -0.00513 -0.06018 0.00000 -0.06344 2.00150 A14 1.67365 -0.00963 -0.03477 0.00000 -0.04112 1.63253 A15 1.85093 0.02057 0.20631 0.00000 0.20102 2.05195 A16 2.00141 0.00077 -0.01009 0.00000 -0.01177 1.98964 A17 2.18440 0.00388 0.06572 0.00000 0.03952 2.22392 A18 2.09185 -0.00632 -0.06670 0.00000 -0.07020 2.02165 D1 1.05930 -0.00117 0.02951 0.00000 0.02673 1.08603 D2 -1.07537 0.00216 0.03928 0.00000 0.04309 -1.03229 D3 2.62234 0.00097 -0.01235 0.00000 -0.02013 2.60221 D4 0.48767 0.00430 -0.00257 0.00000 -0.00377 0.48389 D5 -0.51687 -0.00189 -0.00757 0.00000 -0.01640 -0.53327 D6 -2.65154 0.00143 0.00220 0.00000 -0.00005 -2.65159 D7 1.13306 -0.00603 -0.07250 0.00000 -0.07592 1.05714 D8 -1.02062 -0.00163 -0.04881 0.00000 -0.04546 -1.06608 D9 -0.42397 -0.00485 -0.00673 0.00000 -0.00552 -0.42950 D10 -2.57765 -0.00045 0.01697 0.00000 0.02494 -2.55271 D11 2.70106 -0.00215 -0.03984 0.00000 -0.03769 2.66337 D12 0.54738 0.00225 -0.01615 0.00000 -0.00723 0.54016 D13 -3.02793 0.01694 0.22730 0.00000 0.23206 -2.79587 D14 0.00005 -0.00070 0.00008 0.00000 0.00102 0.00106 D15 0.00219 0.00041 0.00438 0.00000 0.00427 0.00646 D16 3.03017 -0.01723 -0.22284 0.00000 -0.22678 2.80339 Item Value Threshold Converged? Maximum Force 0.049086 0.000450 NO RMS Force 0.012008 0.000300 NO Maximum Displacement 0.597540 0.001800 NO RMS Displacement 0.166859 0.001200 NO Predicted change in Energy=-3.759669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.979585 0.144081 0.003469 2 17 0 -1.075677 -2.080668 0.002309 3 17 0 -3.236073 0.365202 -0.005191 4 17 0 1.265028 -0.290891 -0.040250 5 6 0 -0.937548 2.370292 0.696150 6 6 0 -0.948000 2.362215 -0.637403 7 17 0 0.407344 2.918008 1.763180 8 1 0 -1.908164 2.328808 1.176614 9 1 0 -1.942868 2.320829 -1.071089 10 17 0 0.364101 2.888757 -1.740690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.226824 0.000000 3 Cl 2.267312 3.263380 0.000000 4 Cl 2.286789 2.946865 4.548802 0.000000 5 C 2.331864 4.506833 3.129773 3.532071 0.000000 6 C 2.309076 4.490517 3.102101 3.506145 1.333619 7 Cl 3.565785 5.503342 4.787321 3.779552 1.802021 8 H 2.647935 4.638482 2.648728 4.291006 1.083818 9 H 2.611670 4.612741 2.575461 4.263133 2.033776 10 Cl 3.518641 5.459505 4.726684 3.716629 2.810923 6 7 8 9 10 6 C 0.000000 7 Cl 2.812234 0.000000 8 H 2.052728 2.460242 0.000000 9 H 1.086075 3.730040 2.247985 0.000000 10 Cl 1.793348 3.504259 3.739973 2.468403 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8269723 0.4878119 0.4242066 Leave Link 202 at Sat Feb 6 19:30:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1180.5670803433 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:30:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 111 111 111 111 111 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:03 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:30:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.33462503747 Leave Link 401 at Sat Feb 6 19:30:05 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.16573054151 DIIS: error= 1.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.16573054151 IErMin= 1 ErrMin= 1.29D-02 ErrMax= 1.29D-02 EMaxC= 1.00D-01 BMatC= 4.82D-02 BMatP= 4.82D-02 IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.36D-02 MaxDP=2.00D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3866.19348565155 Delta-E= 1.972244889962 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.92D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.16573054151 IErMin= 1 ErrMin= 1.29D-02 ErrMax= 2.92D-01 EMaxC= 1.00D+00 BMatC= 3.43D+00 BMatP= 4.82D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D+00 0.215D-01 Coeff: 0.978D+00 0.215D-01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.87D-03 MaxDP=4.37D-02 DE= 1.97D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.19805931124 Delta-E= -2.004573659684 Rises=F Damp=F DIIS: error= 2.58D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.19805931124 IErMin= 1 ErrMin= 1.29D-02 ErrMax= 2.58D-02 EMaxC= 1.00D+00 BMatC= 2.14D-02 BMatP= 4.82D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D+00 0.562D-01 0.832D+00 Coeff: 0.111D+00 0.562D-01 0.832D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.77D-03 MaxDP=2.26D-02 DE=-2.00D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.20375314859 Delta-E= -0.005693837358 Rises=F Damp=F DIIS: error= 1.69D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.20375314859 IErMin= 1 ErrMin= 1.29D-02 ErrMax= 1.69D-02 EMaxC= 1.00D+00 BMatC= 1.04D-02 BMatP= 2.14D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-02 0.116D-01 0.474D+00 0.523D+00 Coeff: -0.842D-02 0.116D-01 0.474D+00 0.523D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.37D-02 DE=-5.69D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.21007980109 Delta-E= -0.006326652496 Rises=F Damp=F DIIS: error= 2.47D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.21007980109 IErMin= 5 ErrMin= 2.47D-03 ErrMax= 2.47D-03 EMaxC= 1.00D+00 BMatC= 9.64D-04 BMatP= 1.04D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-02-0.187D-02 0.218D+00 0.312D+00 0.477D+00 Coeff: -0.516D-02-0.187D-02 0.218D+00 0.312D+00 0.477D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=3.62D-04 MaxDP=1.06D-02 DE=-6.33D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.21109539229 Delta-E= -0.001015591199 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.21109539229 IErMin= 6 ErrMin= 1.35D-03 ErrMax= 1.35D-03 EMaxC= 1.00D+00 BMatC= 7.00D-05 BMatP= 9.64D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02-0.903D-03 0.563D-01 0.234D-01 0.461D-01 0.877D+00 Coeff: -0.150D-02-0.903D-03 0.563D-01 0.234D-01 0.461D-01 0.877D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=2.17D-03 DE=-1.02D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.21118826524 Delta-E= -0.000092872951 Rises=F Damp=F DIIS: error= 4.59D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.21118826524 IErMin= 7 ErrMin= 4.59D-04 ErrMax= 4.59D-04 EMaxC= 1.00D+00 BMatC= 8.18D-06 BMatP= 7.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03 0.117D-03-0.201D-01-0.475D-01-0.629D-01 0.418D+00 Coeff-Com: 0.712D+00 Coeff: 0.109D-03 0.117D-03-0.201D-01-0.475D-01-0.629D-01 0.418D+00 Coeff: 0.712D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=8.20D-05 MaxDP=2.00D-03 DE=-9.29D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.21122786819 Delta-E= -0.000039602951 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.21122786819 IErMin= 8 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D+00 BMatC= 4.25D-06 BMatP= 8.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-03 0.336D-03-0.267D-01-0.629D-02-0.699D-02-0.220D+00 Coeff-Com: -0.655D-02 0.127D+01 Coeff: 0.456D-03 0.336D-03-0.267D-01-0.629D-02-0.699D-02-0.220D+00 Coeff: -0.655D-02 0.127D+01 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=2.73D-03 DE=-3.96D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.21126224726 Delta-E= -0.000034379069 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.21126224726 IErMin= 9 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D+00 BMatC= 2.78D-06 BMatP= 4.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03 0.103D-03-0.317D-02 0.195D-01 0.222D-01-0.446D+00 Coeff-Com: -0.436D+00 0.821D+00 0.102D+01 Coeff: 0.336D-03 0.103D-03-0.317D-02 0.195D-01 0.222D-01-0.446D+00 Coeff: -0.436D+00 0.821D+00 0.102D+01 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.89D-03 DE=-3.44D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.21128082940 Delta-E= -0.000018582136 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.21128082940 IErMin=10 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D+00 BMatC= 1.24D-06 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-04-0.167D-04 0.544D-02 0.113D-01 0.107D-01-0.232D+00 Coeff-Com: -0.234D+00 0.221D+00 0.588D+00 0.629D+00 Coeff: 0.932D-04-0.167D-04 0.544D-02 0.113D-01 0.107D-01-0.232D+00 Coeff: -0.234D+00 0.221D+00 0.588D+00 0.629D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=7.74D-04 DE=-1.86D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.21128308514 Delta-E= -0.000002255743 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.21128308514 IErMin=11 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D+00 BMatC= 2.34D-08 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-04-0.114D-04 0.319D-02 0.369D-02 0.336D-02-0.395D-01 Coeff-Com: -0.383D-01-0.130D-01 0.804D-01 0.237D+00 0.763D+00 Coeff: -0.440D-04-0.114D-04 0.319D-02 0.369D-02 0.336D-02-0.395D-01 Coeff: -0.383D-01-0.130D-01 0.804D-01 0.237D+00 0.763D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=8.72D-06 MaxDP=1.91D-04 DE=-2.26D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.21128319675 Delta-E= -0.000000111613 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.21128319675 IErMin=11 ErrMin= 1.58D-05 ErrMax= 1.73D-05 EMaxC= 1.00D+00 BMatC= 1.08D-08 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-04 0.359D-05 0.559D-04 0.394D-04 0.864D-04 0.252D-01 Coeff-Com: 0.279D-01-0.413D-01-0.812D-01-0.350D-01 0.263D+00 0.841D+00 Coeff: -0.335D-04 0.359D-05 0.559D-04 0.394D-04 0.864D-04 0.252D-01 Coeff: 0.279D-01-0.413D-01-0.812D-01-0.350D-01 0.263D+00 0.841D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=5.73D-05 DE=-1.12D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.21128321552 Delta-E= -0.000000018767 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.21128321552 IErMin=13 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D+00 BMatC= 1.08D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-06 0.198D-05-0.611D-03-0.569D-03-0.510D-03 0.142D-01 Coeff-Com: 0.158D-01-0.109D-01-0.351D-01-0.521D-01-0.917D-01 0.256D+00 Coeff-Com: 0.905D+00 Coeff: 0.736D-06 0.198D-05-0.611D-03-0.569D-03-0.510D-03 0.142D-01 Coeff: 0.158D-01-0.109D-01-0.351D-01-0.521D-01-0.917D-01 0.256D+00 Coeff: 0.905D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=2.07D-05 DE=-1.88D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.21128321806 Delta-E= -0.000000002540 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.21128321806 IErMin=14 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D+00 BMatC= 2.09D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-05-0.504D-06-0.202D-03-0.210D-03-0.100D-03 0.125D-02 Coeff-Com: 0.557D-03 0.165D-02 0.231D-02-0.909D-02-0.668D-01-0.486D-01 Coeff-Com: 0.265D+00 0.854D+00 Coeff: 0.406D-05-0.504D-06-0.202D-03-0.210D-03-0.100D-03 0.125D-02 Coeff: 0.557D-03 0.165D-02 0.231D-02-0.909D-02-0.668D-01-0.486D-01 Coeff: 0.265D+00 0.854D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=1.11D-05 DE=-2.54D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.21128321853 Delta-E= -0.000000000470 Rises=F Damp=F DIIS: error= 8.33D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.21128321853 IErMin=15 ErrMin= 8.33D-07 ErrMax= 8.33D-07 EMaxC= 1.00D+00 BMatC= 2.74D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-06-0.398D-06 0.416D-04-0.182D-04 0.192D-04-0.158D-02 Coeff-Com: -0.226D-02 0.239D-02 0.523D-02 0.467D-02 0.148D-02-0.512D-01 Coeff-Com: -0.105D+00 0.135D+00 0.101D+01 Coeff: 0.972D-06-0.398D-06 0.416D-04-0.182D-04 0.192D-04-0.158D-02 Coeff: -0.226D-02 0.239D-02 0.523D-02 0.467D-02 0.148D-02-0.512D-01 Coeff: -0.105D+00 0.135D+00 0.101D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=5.02D-06 DE=-4.70D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.21128321861 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.21128321861 IErMin=16 ErrMin= 4.67D-07 ErrMax= 4.67D-07 EMaxC= 1.00D+00 BMatC= 9.94D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-06-0.101D-06 0.194D-04-0.862D-05-0.741D-05-0.350D-03 Coeff-Com: -0.497D-03 0.674D-03 0.724D-03 0.727D-03 0.335D-02-0.913D-02 Coeff-Com: -0.456D-01-0.160D-01 0.271D+00 0.796D+00 Coeff: 0.157D-06-0.101D-06 0.194D-04-0.862D-05-0.741D-05-0.350D-03 Coeff: -0.497D-03 0.674D-03 0.724D-03 0.727D-03 0.335D-02-0.913D-02 Coeff: -0.456D-01-0.160D-01 0.271D+00 0.796D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=7.39D-07 DE=-7.82D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.21128321859 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3868.21128321861 IErMin=17 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D+00 BMatC= 3.83D-13 BMatP= 9.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-07 0.160D-07 0.220D-05 0.114D-05 0.638D-07 0.594D-04 Coeff-Com: 0.820D-04 0.266D-04-0.493D-03-0.515D-03 0.120D-02 0.398D-02 Coeff-Com: -0.460D-02-0.266D-01-0.319D-01 0.377D+00 0.682D+00 Coeff: -0.471D-07 0.160D-07 0.220D-05 0.114D-05 0.638D-07 0.594D-04 Coeff: 0.820D-04 0.266D-04-0.493D-03-0.515D-03 0.120D-02 0.398D-02 Coeff: -0.460D-02-0.266D-01-0.319D-01 0.377D+00 0.682D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=2.58D-07 DE= 1.64D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.21128321860 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -3868.21128321861 IErMin=17 ErrMin= 4.01D-08 ErrMax= 5.27D-08 EMaxC= 1.00D+00 BMatC= 1.17D-13 BMatP= 3.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-08 0.102D-07-0.122D-05 0.275D-05 0.518D-05 0.617D-05 Coeff-Com: 0.491D-05-0.271D-04-0.189D-04 0.562D-05-0.159D-03 0.442D-03 Coeff-Com: 0.315D-02-0.709D-03-0.212D-01-0.405D-01 0.895D-01 0.970D+00 Coeff: -0.938D-08 0.102D-07-0.122D-05 0.275D-05 0.518D-05 0.617D-05 Coeff: 0.491D-05-0.271D-04-0.189D-04 0.562D-05-0.159D-03 0.442D-03 Coeff: 0.315D-02-0.709D-03-0.212D-01-0.405D-01 0.895D-01 0.970D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=1.69D-07 DE=-5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.21128322 A.U. after 18 cycles Convg = 0.8190D-08 -V/T = 2.0036 KE= 3.854473927060D+03 PE=-1.158609940449D+04 EE= 2.682847113866D+03 Leave Link 502 at Sat Feb 6 19:30:38 2010, MaxMem= 33554432 cpu: 32.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:30:38 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:30:38 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:30:46 2010, MaxMem= 33554432 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.07373015D+00 1.48804961D+00 3.92413465D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.016328752 0.042629032 0.001674119 2 17 -0.016160464 -0.004924449 0.000151779 3 17 -0.003700672 0.001591454 0.000143824 4 17 0.001732602 0.019485569 0.000009463 5 6 -0.003222031 -0.030282288 0.027160291 6 6 -0.010041743 -0.031784013 -0.025502502 7 17 0.002655565 0.000536001 -0.000675668 8 1 0.003479555 -0.000020095 0.005573884 9 1 0.005091938 0.000467647 -0.007942843 10 17 0.003836497 0.002301142 -0.000592346 ------------------------------------------------------------------- Cartesian Forces: Max 0.042629032 RMS 0.014558075 Leave Link 716 at Sat Feb 6 19:30:46 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038971327 RMS 0.011846066 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11846D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01127 0.01298 0.03066 0.03185 Eigenvalues --- 0.04261 0.05087 0.06658 0.07276 0.08775 Eigenvalues --- 0.10103 0.11290 0.11303 0.11456 0.12667 Eigenvalues --- 0.16704 0.22568 0.24332 0.24893 0.29272 Eigenvalues --- 0.29541 0.37174 0.37229 0.420941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.70417738D-02 EMin= 8.47775049D-03 Quartic linear search produced a step of -0.22943. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.08745240 RMS(Int)= 0.01988798 Iteration 2 RMS(Cart)= 0.02342804 RMS(Int)= 0.00142713 Iteration 3 RMS(Cart)= 0.00004743 RMS(Int)= 0.00142650 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00142650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20809 0.00562 0.01537 0.00626 0.02163 4.22972 R2 4.28460 0.00384 0.00367 0.01451 0.01818 4.30278 R3 4.32140 -0.00201 -0.00196 -0.01487 -0.01683 4.30457 R4 4.40658 -0.03110 0.02568 -0.32817 -0.30209 4.10450 R5 4.36352 -0.02858 0.03010 -0.31080 -0.28016 4.08336 R6 2.52017 0.03897 0.04779 0.00312 0.04941 2.56959 R7 3.40533 0.00175 -0.01215 0.02027 0.00812 3.41345 R8 2.04812 -0.00065 -0.00399 0.00408 0.00009 2.04821 R9 2.05238 -0.00152 -0.00465 0.00339 -0.00125 2.05113 R10 3.38894 0.00385 -0.00964 0.02163 0.01199 3.40093 A1 1.62531 -0.00029 -0.00848 0.00956 -0.00010 1.62521 A2 1.42257 0.02854 0.02283 0.06603 0.08964 1.51220 A3 2.83956 -0.00613 -0.00349 -0.02301 -0.02840 2.81116 A4 2.85839 -0.00715 -0.00338 -0.02420 -0.02936 2.82904 A5 1.49670 0.00093 0.01218 -0.02254 -0.00965 1.48704 A6 1.48958 0.00039 0.01345 -0.02577 -0.01193 1.47765 A7 1.74120 -0.02802 -0.02692 -0.05007 -0.07674 1.66446 A8 1.73553 -0.02774 -0.02630 -0.04755 -0.07325 1.66227 A9 2.07090 0.00130 -0.04995 0.05650 0.00878 2.07969 A10 1.64988 0.00330 0.01071 -0.00542 0.00637 1.65625 A11 2.21404 -0.00210 -0.01479 0.00537 -0.00505 2.20899 A12 2.02198 0.00504 0.00952 0.01366 0.02357 2.04556 A13 2.00150 -0.00212 0.01456 -0.02894 -0.01450 1.98700 A14 1.63253 0.00459 0.00943 0.00152 0.01272 1.64525 A15 2.05195 0.00331 -0.04612 0.06335 0.01840 2.07035 A16 1.98964 0.00696 0.00270 0.03522 0.03829 2.02793 A17 2.22392 -0.00258 -0.00907 -0.00466 -0.00917 2.21475 A18 2.02165 -0.00365 0.01611 -0.03920 -0.02328 1.99836 D1 1.08603 0.00229 -0.00613 0.05038 0.04494 1.13098 D2 -1.03229 0.00205 -0.00989 0.06526 0.05444 -0.97785 D3 2.60221 0.00584 0.00462 0.01581 0.02297 2.62519 D4 0.48389 0.00560 0.00087 0.03069 0.03247 0.51636 D5 -0.53327 -0.00184 0.00376 -0.00380 0.00072 -0.53254 D6 -2.65159 -0.00208 0.00001 0.01107 0.01022 -2.64137 D7 1.05714 -0.00321 0.01742 -0.08832 -0.06976 0.98737 D8 -1.06608 -0.00314 0.01043 -0.06745 -0.05766 -1.12374 D9 -0.42950 -0.00616 0.00127 -0.04265 -0.04227 -0.47177 D10 -2.55271 -0.00609 -0.00572 -0.02178 -0.03017 -2.58288 D11 2.66337 0.00165 0.00865 -0.02197 -0.01244 2.65094 D12 0.54016 0.00173 0.00166 -0.00110 -0.00033 0.53982 D13 -2.79587 -0.00260 -0.05324 0.03745 -0.01752 -2.81340 D14 0.00106 -0.00050 -0.00023 0.00086 0.00037 0.00144 D15 0.00646 0.00008 -0.00098 -0.00356 -0.00468 0.00178 D16 2.80339 0.00218 0.05203 -0.04015 0.01322 2.81661 Item Value Threshold Converged? Maximum Force 0.038971 0.000450 NO RMS Force 0.011846 0.000300 NO Maximum Displacement 0.471925 0.001800 NO RMS Displacement 0.107492 0.001200 NO Predicted change in Energy=-1.832801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:46 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.986037 0.226438 0.007199 2 17 0 -1.118335 -2.007915 0.010304 3 17 0 -3.248296 0.484442 0.001013 4 17 0 1.275790 -0.041158 -0.028547 5 6 0 -0.936325 2.282572 0.705380 6 6 0 -0.951942 2.283233 -0.654297 7 17 0 0.423662 2.819130 1.766196 8 1 0 -1.893218 2.231451 1.211843 9 1 0 -1.930078 2.233789 -1.122192 10 17 0 0.373339 2.814651 -1.749801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.238269 0.000000 3 Cl 2.276933 3.278516 0.000000 4 Cl 2.277882 3.098625 4.554612 0.000000 5 C 2.172007 4.350234 3.012410 3.291174 0.000000 6 C 2.160820 4.345496 2.989703 3.279809 1.359766 7 Cl 3.435604 5.362954 4.695734 3.482596 1.806320 8 H 2.508829 4.473966 2.520791 4.092180 1.083864 9 H 2.489216 4.464698 2.461606 4.080323 2.080851 10 Cl 3.410835 5.346046 4.648813 3.454386 2.833062 6 7 8 9 10 6 C 0.000000 7 Cl 2.835182 0.000000 8 H 2.090732 2.453693 0.000000 9 H 1.085412 3.771671 2.334327 0.000000 10 Cl 1.799695 3.516360 3.774750 2.457035 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8401336 0.5131696 0.4487042 Leave Link 202 at Sat Feb 6 19:30:46 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1201.1914232778 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:30:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:47 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:30:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.37300826189 Leave Link 401 at Sat Feb 6 19:30:49 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.22753984039 DIIS: error= 9.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.22753984039 IErMin= 1 ErrMin= 9.17D-03 ErrMax= 9.17D-03 EMaxC= 1.00D-01 BMatC= 2.06D-02 BMatP= 2.06D-02 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.139 Goal= None Shift= 0.000 GapD= 0.139 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.67D-03 MaxDP=6.44D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.23418464151 Delta-E= -0.006644801118 Rises=F Damp=F DIIS: error= 6.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.23418464151 IErMin= 2 ErrMin= 6.92D-03 ErrMax= 6.92D-03 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 2.06D-02 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.92D-02 Coeff-Com: 0.743D-01 0.926D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.691D-01 0.931D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=2.40D-02 DE=-6.64D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.21277706241 Delta-E= 0.021407579098 Rises=F Damp=F DIIS: error= 3.50D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.23418464151 IErMin= 2 ErrMin= 6.92D-03 ErrMax= 3.50D-02 EMaxC= 1.00D-01 BMatC= 3.99D-02 BMatP= 1.76D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.887D+00 0.113D+00 Coeff: 0.000D+00 0.887D+00 0.113D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=8.62D-04 MaxDP=1.26D-02 DE= 2.14D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.23239443294 Delta-E= -0.019617370529 Rises=F Damp=F DIIS: error= 1.23D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.23418464151 IErMin= 2 ErrMin= 6.92D-03 ErrMax= 1.23D-02 EMaxC= 1.00D-01 BMatC= 5.12D-03 BMatP= 1.76D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.645D+00 0.000D+00 0.355D+00 Coeff: 0.000D+00 0.645D+00 0.000D+00 0.355D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.83D-04 MaxDP=8.32D-03 DE=-1.96D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.23536541910 Delta-E= -0.002970986156 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.23536541910 IErMin= 5 ErrMin= 5.53D-04 ErrMax= 5.53D-04 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 Coeff-Com: -0.118D-02 0.146D+00 0.105D+00-0.256D+00 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.118D-02 0.145D+00 0.104D+00-0.254D+00 0.101D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=8.73D-05 MaxDP=1.85D-03 DE=-2.97D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.23539631769 Delta-E= -0.000030898591 Rises=F Damp=F DIIS: error= 9.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.23539631769 IErMin= 6 ErrMin= 9.13D-05 ErrMax= 9.13D-05 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 2.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-05-0.334D-01 0.553D-01-0.197D+00 0.466D+00 0.709D+00 Coeff: -0.499D-05-0.334D-01 0.553D-01-0.197D+00 0.466D+00 0.709D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=4.67D-04 DE=-3.09D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.23540126543 Delta-E= -0.000004947738 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.23540126543 IErMin= 6 ErrMin= 9.13D-05 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-04-0.177D-01-0.149D-01 0.418D-01-0.779D-01 0.151D+00 Coeff-Com: 0.917D+00 Coeff: 0.377D-04-0.177D-01-0.149D-01 0.418D-01-0.779D-01 0.151D+00 Coeff: 0.917D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=3.03D-04 DE=-4.95D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.23540269174 Delta-E= -0.000001426311 Rises=F Damp=F DIIS: error= 9.29D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.23540269174 IErMin= 6 ErrMin= 9.13D-05 ErrMax= 9.29D-05 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 5.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-04 0.438D-02-0.115D-01 0.513D-01-0.154D+00-0.201D+00 Coeff-Com: 0.314D+00 0.997D+00 Coeff: 0.849D-04 0.438D-02-0.115D-01 0.513D-01-0.154D+00-0.201D+00 Coeff: 0.314D+00 0.997D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=3.04D-04 DE=-1.43D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.23540348416 Delta-E= -0.000000792424 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.23540348416 IErMin= 9 ErrMin= 2.67D-05 ErrMax= 2.67D-05 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 3.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04 0.638D-02-0.224D-02 0.136D-01-0.516D-01-0.120D+00 Coeff-Com: 0.196D-01 0.398D+00 0.736D+00 Coeff: 0.187D-04 0.638D-02-0.224D-02 0.136D-01-0.516D-01-0.120D+00 Coeff: 0.196D-01 0.398D+00 0.736D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=1.27D-04 DE=-7.92D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.23540363291 Delta-E= -0.000000148748 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.23540363291 IErMin=10 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-04 0.345D-02 0.152D-02-0.783D-02 0.250D-01 0.381D-02 Coeff-Com: -0.985D-01-0.181D+00 0.443D+00 0.810D+00 Coeff: -0.380D-04 0.345D-02 0.152D-02-0.783D-02 0.250D-01 0.381D-02 Coeff: -0.985D-01-0.181D+00 0.443D+00 0.810D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=1.15D-04 DE=-1.49D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.23540372161 Delta-E= -0.000000088698 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.23540372161 IErMin=11 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-05-0.300D-02 0.430D-04-0.230D-02 0.123D-01 0.457D-01 Coeff-Com: -0.154D-04-0.134D+00-0.270D+00-0.111D-01 0.136D+01 Coeff: -0.268D-05-0.300D-02 0.430D-04-0.230D-02 0.123D-01 0.457D-01 Coeff: -0.154D-04-0.134D+00-0.270D+00-0.111D-01 0.136D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=1.05D-04 DE=-8.87D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.23540375677 Delta-E= -0.000000035167 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.23540375677 IErMin=12 ErrMin= 4.42D-06 ErrMax= 4.42D-06 EMaxC= 1.00D-01 BMatC= 6.08D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.269D-02 0.432D-03-0.143D-02 0.504D-03 0.160D-01 Coeff-Com: 0.200D-01 0.119D-01-0.212D+00-0.227D+00 0.495D+00 0.899D+00 Coeff: 0.147D-04-0.269D-02 0.432D-03-0.143D-02 0.504D-03 0.160D-01 Coeff: 0.200D-01 0.119D-01-0.212D+00-0.227D+00 0.495D+00 0.899D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=4.27D-05 DE=-3.52D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.23540376211 Delta-E= -0.000000005337 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.23540376211 IErMin=13 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 6.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-05-0.809D-04-0.114D-04 0.251D-03-0.179D-02-0.419D-02 Coeff-Com: 0.228D-02 0.270D-01 0.337D-02-0.529D-01-0.181D+00 0.272D+00 Coeff-Com: 0.936D+00 Coeff: 0.345D-05-0.809D-04-0.114D-04 0.251D-03-0.179D-02-0.419D-02 Coeff: 0.228D-02 0.270D-01 0.337D-02-0.529D-01-0.181D+00 0.272D+00 Coeff: 0.936D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=1.65D-05 DE=-5.34D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.23540376272 Delta-E= -0.000000000610 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.23540376272 IErMin=14 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-06 0.270D-03-0.623D-04 0.280D-03-0.774D-03-0.346D-02 Coeff-Com: -0.242D-02 0.892D-02 0.270D-01 0.632D-02-0.136D+00 0.224D-01 Coeff-Com: 0.407D+00 0.671D+00 Coeff: -0.420D-06 0.270D-03-0.623D-04 0.280D-03-0.774D-03-0.346D-02 Coeff: -0.242D-02 0.892D-02 0.270D-01 0.632D-02-0.136D+00 0.224D-01 Coeff: 0.407D+00 0.671D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=2.36D-06 DE=-6.10D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.23540376274 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 7.63D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.23540376274 IErMin=15 ErrMin= 7.63D-08 ErrMax= 7.63D-08 EMaxC= 1.00D-01 BMatC= 7.85D-13 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-06 0.108D-03-0.195D-04 0.859D-04-0.204D-03-0.109D-02 Coeff-Com: -0.122D-02 0.196D-02 0.103D-01 0.552D-02-0.424D-01-0.373D-02 Coeff-Com: 0.102D+00 0.261D+00 0.668D+00 Coeff: -0.281D-06 0.108D-03-0.195D-04 0.859D-04-0.204D-03-0.109D-02 Coeff: -0.122D-02 0.196D-02 0.103D-01 0.552D-02-0.424D-01-0.373D-02 Coeff: 0.102D+00 0.261D+00 0.668D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=2.59D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.23540376274 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.23540376274 IErMin=16 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 7.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-07 0.105D-04 0.521D-07-0.496D-05 0.360D-04 0.295D-04 Coeff-Com: -0.257D-03-0.483D-03 0.854D-03 0.167D-02-0.570D-03-0.377D-02 Coeff-Com: -0.903D-02 0.291D-01 0.284D+00 0.699D+00 Coeff: -0.696D-07 0.105D-04 0.521D-07-0.496D-05 0.360D-04 0.295D-04 Coeff: -0.257D-03-0.483D-03 0.854D-03 0.167D-02-0.570D-03-0.377D-02 Coeff: -0.903D-02 0.291D-01 0.284D+00 0.699D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.91D-09 MaxDP=7.77D-08 DE= 7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.23540376 A.U. after 16 cycles Convg = 0.5915D-08 -V/T = 2.0036 KE= 3.854356485545D+03 PE=-1.162693052980D+04 EE= 2.703147217213D+03 Leave Link 502 at Sat Feb 6 19:31:18 2010, MaxMem= 33554432 cpu: 29.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:31:18 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:31:18 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:31:25 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.07454377D+00 1.05988387D+00 2.35072530D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.016799304 0.045783847 0.001262958 2 17 -0.008218276 -0.003053731 0.000097327 3 17 -0.006224918 -0.003042774 0.000325780 4 17 -0.002956355 0.007068254 0.000074578 5 6 -0.002795111 -0.033135707 0.012597027 6 6 -0.006700315 -0.033137842 -0.012113201 7 17 0.000895409 0.003140765 -0.001634846 8 1 0.002879639 0.005548279 0.002225123 9 1 0.004202551 0.006282447 -0.003333766 10 17 0.002118073 0.004546462 0.000499022 ------------------------------------------------------------------- Cartesian Forces: Max 0.045783847 RMS 0.013252542 Leave Link 716 at Sat Feb 6 19:31:26 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025079472 RMS 0.007170168 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71702D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.41D-02 DEPred=-1.83D-02 R= 1.32D+00 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 8.4853D-01 1.3955D+00 Trust test= 1.32D+00 RLast= 4.65D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00997 0.01257 0.01511 0.02196 0.02968 Eigenvalues --- 0.03308 0.04697 0.06457 0.07295 0.08916 Eigenvalues --- 0.10002 0.11130 0.11320 0.11434 0.12646 Eigenvalues --- 0.15472 0.23113 0.24072 0.26787 0.29272 Eigenvalues --- 0.29544 0.37119 0.37230 0.391031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51754762D-02 EMin= 9.96900474D-03 Quartic linear search produced a step of 1.09589. Iteration 1 RMS(Cart)= 0.08026195 RMS(Int)= 0.07643700 Iteration 2 RMS(Cart)= 0.05121900 RMS(Int)= 0.03367098 Iteration 3 RMS(Cart)= 0.04043681 RMS(Int)= 0.00486804 Iteration 4 RMS(Cart)= 0.00017548 RMS(Int)= 0.00486362 Iteration 5 RMS(Cart)= 0.00000187 RMS(Int)= 0.00486362 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00486362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22972 0.00353 0.02370 0.02118 0.04488 4.27460 R2 4.30278 0.00584 0.01992 0.06582 0.08574 4.38852 R3 4.30457 -0.00377 -0.01844 -0.04242 -0.06086 4.24371 R4 4.10450 -0.02508 -0.33105 -0.25425 -0.58259 3.52191 R5 4.08336 -0.02218 -0.30703 -0.21921 -0.52416 3.55920 R6 2.56959 0.01866 0.05415 0.02394 0.07168 2.64127 R7 3.41345 0.00065 0.00890 0.00385 0.01275 3.42620 R8 2.04821 -0.00177 0.00010 -0.00667 -0.00658 2.04163 R9 2.05113 -0.00264 -0.00137 -0.00958 -0.01095 2.04018 R10 3.40093 0.00260 0.01314 0.01137 0.02451 3.42545 A1 1.62521 -0.00636 -0.00010 -0.03455 -0.03525 1.58997 A2 1.51220 0.01032 0.09823 -0.01166 0.08583 1.59804 A3 2.81116 -0.00408 -0.03113 -0.01893 -0.06058 2.75058 A4 2.82904 -0.00441 -0.03217 -0.02123 -0.06377 2.76526 A5 1.48704 0.00644 -0.01058 0.04465 0.03467 1.52171 A6 1.47765 0.00635 -0.01307 0.05398 0.04296 1.52061 A7 1.66446 -0.01026 -0.08409 -0.00681 -0.08976 1.57470 A8 1.66227 -0.01008 -0.08028 -0.00456 -0.08231 1.57996 A9 2.07969 0.00243 0.00962 0.05908 0.07370 2.15339 A10 1.65625 0.00545 0.00698 0.09660 0.10307 1.75932 A11 2.20899 -0.00261 -0.00553 -0.02877 -0.03256 2.17643 A12 2.04556 0.00353 0.02584 -0.01130 0.01571 2.06127 A13 1.98700 -0.00203 -0.01589 -0.00767 -0.03447 1.95253 A14 1.64525 0.00678 0.01394 0.11247 0.12539 1.77064 A15 2.07035 0.00402 0.02016 0.06953 0.09051 2.16086 A16 2.02793 0.00432 0.04196 -0.01195 0.03316 2.06109 A17 2.21475 -0.00241 -0.01005 -0.02594 -0.03182 2.18293 A18 1.99836 -0.00312 -0.02552 -0.00989 -0.04903 1.94933 D1 1.13098 0.00231 0.04925 -0.01901 0.03380 1.16478 D2 -0.97785 -0.00007 0.05966 -0.10289 -0.04675 -1.02460 D3 2.62519 0.00276 0.02517 0.01063 0.04154 2.66673 D4 0.51636 0.00038 0.03558 -0.07324 -0.03901 0.47735 D5 -0.53254 0.00190 0.00079 0.04408 0.04551 -0.48704 D6 -2.64137 -0.00048 0.01120 -0.03979 -0.03505 -2.67641 D7 0.98737 -0.00021 -0.07645 0.10984 0.03865 1.02602 D8 -1.12374 -0.00272 -0.06319 0.01641 -0.05140 -1.17514 D9 -0.47177 -0.00113 -0.04632 0.04522 0.00194 -0.46983 D10 -2.58288 -0.00363 -0.03306 -0.04821 -0.08811 -2.67099 D11 2.65094 0.00050 -0.01363 0.04940 0.04335 2.69428 D12 0.53982 -0.00201 -0.00036 -0.04403 -0.04670 0.49312 D13 -2.81340 0.00465 -0.01920 0.18685 0.15933 -2.65407 D14 0.00144 -0.00033 0.00041 0.00528 0.00524 0.00668 D15 0.00178 0.00015 -0.00513 0.00379 -0.00189 -0.00011 D16 2.81661 -0.00482 0.01448 -0.17778 -0.15598 2.66063 Item Value Threshold Converged? Maximum Force 0.025079 0.000450 NO RMS Force 0.007170 0.000300 NO Maximum Displacement 0.601176 0.001800 NO RMS Displacement 0.142831 0.001200 NO Predicted change in Energy=-2.769034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:26 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.993086 0.370657 0.010264 2 17 0 -1.148929 -1.885969 0.019435 3 17 0 -3.306207 0.575142 0.037658 4 17 0 1.250594 0.276970 -0.003351 5 6 0 -0.924063 2.095905 0.711824 6 6 0 -0.941531 2.120100 -0.685556 7 17 0 0.442688 2.701691 1.737608 8 1 0 -1.869144 2.140329 1.233434 9 1 0 -1.898753 2.181993 -1.181007 10 17 0 0.396991 2.749815 -1.733212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.262020 0.000000 3 Cl 2.322303 3.272804 0.000000 4 Cl 2.245677 3.230563 4.566730 0.000000 5 C 1.863714 4.047875 2.905483 2.923890 0.000000 6 C 1.883447 4.072912 2.915755 2.944137 1.397698 7 Cl 3.237110 5.150921 4.633169 3.092397 1.813069 8 H 2.322792 4.266565 2.438205 3.838556 1.080384 9 H 2.349531 4.307158 2.459277 3.864501 2.130784 10 Cl 3.260738 5.191544 4.645305 3.136243 2.854992 6 7 8 9 10 6 C 0.000000 7 Cl 2.850619 0.000000 8 H 2.131525 2.431848 0.000000 9 H 1.079619 3.777664 2.414982 0.000000 10 Cl 1.812668 3.471454 3.782569 2.428536 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8871808 0.5429271 0.4813127 Leave Link 202 at Sat Feb 6 19:31:26 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1238.4874645843 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:31:26 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82926 NUsed= 87444 NTot= 87476 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:26 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:31:27 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.43523113609 Leave Link 401 at Sat Feb 6 19:31:28 2010, MaxMem= 33554432 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87341 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113860. IEnd= 147267 IEndB= 147267 NGot= 33554432 MDV= 10409059 LenX= 10409059 LenY= 10395162 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. Cycle 1 Pass 1 IDiag 1: E= -3868.21518557938 DIIS: error= 1.58D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.21518557938 IErMin= 1 ErrMin= 1.58D-02 ErrMax= 1.58D-02 EMaxC= 1.00D-01 BMatC= 5.54D-02 BMatP= 5.54D-02 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.71D-02 MaxDP=2.54D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3865.92341123627 Delta-E= 2.291774343115 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.16D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.21518557938 IErMin= 1 ErrMin= 1.58D-02 ErrMax= 3.16D-01 EMaxC= 1.00D+00 BMatC= 4.31D+00 BMatP= 5.54D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D+00 0.200D-01 Coeff: 0.980D+00 0.200D-01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.08D-03 MaxDP=1.18D-01 DE= 2.29D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.23284606187 Delta-E= -2.309434825599 Rises=F Damp=F DIIS: error= 2.80D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.23284606187 IErMin= 1 ErrMin= 1.58D-02 ErrMax= 2.80D-02 EMaxC= 1.00D+00 BMatC= 3.02D-02 BMatP= 5.54D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D+00 0.555D-01 0.777D+00 Coeff: 0.167D+00 0.555D-01 0.777D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.27D-03 MaxDP=3.01D-02 DE=-2.31D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.23987414650 Delta-E= -0.007028084631 Rises=F Damp=F DIIS: error= 1.82D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.23987414650 IErMin= 1 ErrMin= 1.58D-02 ErrMax= 1.82D-02 EMaxC= 1.00D+00 BMatC= 1.53D-02 BMatP= 3.02D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03 0.117D-01 0.471D+00 0.517D+00 Coeff: 0.104D-03 0.117D-01 0.471D+00 0.517D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=2.81D-02 DE=-7.03D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.25064421233 Delta-E= -0.010770065837 Rises=F Damp=F DIIS: error= 2.29D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.25064421233 IErMin= 5 ErrMin= 2.29D-03 ErrMax= 2.29D-03 EMaxC= 1.00D+00 BMatC= 8.83D-04 BMatP= 1.53D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02-0.128D-02 0.212D+00 0.299D+00 0.495D+00 Coeff: -0.450D-02-0.128D-02 0.212D+00 0.299D+00 0.495D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.19D-04 MaxDP=8.87D-03 DE=-1.08D-02 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.25148579722 Delta-E= -0.000841584890 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.25148579722 IErMin= 6 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D+00 BMatC= 5.28D-05 BMatP= 8.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02-0.133D-02 0.789D-01 0.902D-01 0.161D+00 0.674D+00 Coeff: -0.189D-02-0.133D-02 0.789D-01 0.902D-01 0.161D+00 0.674D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=7.90D-05 MaxDP=1.09D-03 DE=-8.42D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.25152649083 Delta-E= -0.000040693607 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.25152649083 IErMin= 7 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D+00 BMatC= 4.03D-06 BMatP= 5.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-04 0.706D-04-0.124D-01-0.366D-01-0.679D-01 0.250D+00 Coeff-Com: 0.867D+00 Coeff: 0.551D-04 0.706D-04-0.124D-01-0.366D-01-0.679D-01 0.250D+00 Coeff: 0.867D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=7.88D-04 DE=-4.07D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.25153461321 Delta-E= -0.000008122382 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.25153461321 IErMin= 8 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D+00 BMatC= 1.40D-06 BMatP= 4.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03 0.124D-03-0.116D-01-0.158D-01-0.264D-01 0.493D-01 Coeff-Com: 0.262D+00 0.743D+00 Coeff: 0.134D-03 0.124D-03-0.116D-01-0.158D-01-0.264D-01 0.493D-01 Coeff: 0.262D+00 0.743D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=2.11D-04 DE=-8.12D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.25153638960 Delta-E= -0.000001776385 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.25153638960 IErMin= 9 ErrMin= 4.95D-05 ErrMax= 4.95D-05 EMaxC= 1.00D+00 BMatC= 1.42D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-04 0.318D-04-0.329D-02 0.619D-03 0.190D-02-0.462D-01 Coeff-Com: -0.883D-01 0.387D+00 0.748D+00 Coeff: 0.657D-04 0.318D-04-0.329D-02 0.619D-03 0.190D-02-0.462D-01 Coeff: -0.883D-01 0.387D+00 0.748D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.94D-04 DE=-1.78D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.25153680228 Delta-E= -0.000000412684 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.25153680228 IErMin= 9 ErrMin= 4.95D-05 ErrMax= 5.67D-05 EMaxC= 1.00D+00 BMatC= 1.44D-07 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-05-0.216D-04 0.206D-02 0.264D-02 0.342D-02-0.325D-01 Coeff-Com: -0.705D-01-0.187D-01 0.268D+00 0.846D+00 Coeff: 0.271D-05-0.216D-04 0.206D-02 0.264D-02 0.342D-02-0.325D-01 Coeff: -0.705D-01-0.187D-01 0.268D+00 0.846D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=6.74D-06 MaxDP=1.33D-04 DE=-4.13D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.25153700684 Delta-E= -0.000000204563 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.25153700684 IErMin=11 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D+00 BMatC= 6.58D-09 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-04-0.136D-04 0.160D-02 0.132D-02 0.199D-02-0.543D-02 Coeff-Com: -0.200D-01-0.795D-01-0.766D-02 0.355D+00 0.753D+00 Coeff: -0.131D-04-0.136D-04 0.160D-02 0.132D-02 0.199D-02-0.543D-02 Coeff: -0.200D-01-0.795D-01-0.766D-02 0.355D+00 0.753D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=6.35D-05 DE=-2.05D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.25153703819 Delta-E= -0.000000031344 Rises=F Damp=F DIIS: error= 8.79D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.25153703819 IErMin=12 ErrMin= 8.79D-06 ErrMax= 8.79D-06 EMaxC= 1.00D+00 BMatC= 4.86D-09 BMatP= 6.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-05 0.354D-05-0.235D-03-0.345D-03-0.144D-04 0.128D-01 Coeff-Com: 0.169D-01-0.326D-01-0.111D+00-0.191D+00 0.344D+00 0.961D+00 Coeff: -0.940D-05 0.354D-05-0.235D-03-0.345D-03-0.144D-04 0.128D-01 Coeff: 0.169D-01-0.326D-01-0.111D+00-0.191D+00 0.344D+00 0.961D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=5.29D-05 DE=-3.13D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.25153705287 Delta-E= -0.000000014683 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.25153705287 IErMin=13 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D+00 BMatC= 1.38D-10 BMatP= 4.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-05 0.229D-05-0.286D-03-0.274D-03-0.485D-03 0.190D-02 Coeff-Com: 0.511D-02 0.735D-02-0.146D-01-0.651D-01-0.369D-01 0.991D-01 Coeff-Com: 0.100D+01 Coeff: 0.167D-05 0.229D-05-0.286D-03-0.274D-03-0.485D-03 0.190D-02 Coeff: 0.511D-02 0.735D-02-0.146D-01-0.651D-01-0.369D-01 0.991D-01 Coeff: 0.100D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=1.41D-05 DE=-1.47D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.25153705377 Delta-E= -0.000000000902 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.25153705377 IErMin=14 ErrMin= 9.55D-07 ErrMax= 9.55D-07 EMaxC= 1.00D+00 BMatC= 9.10D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-05 0.744D-06-0.128D-03-0.938D-04-0.240D-03-0.114D-02 Coeff-Com: -0.106D-03 0.974D-02 0.107D-01-0.330D-02-0.818D-01-0.115D+00 Coeff-Com: 0.579D+00 0.602D+00 Coeff: 0.263D-05 0.744D-06-0.128D-03-0.938D-04-0.240D-03-0.114D-02 Coeff: -0.106D-03 0.974D-02 0.107D-01-0.330D-02-0.818D-01-0.115D+00 Coeff: 0.579D+00 0.602D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=4.16D-06 DE=-9.02D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.25153705392 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 8.50D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.25153705392 IErMin=15 ErrMin= 8.50D-07 ErrMax= 8.50D-07 EMaxC= 1.00D+00 BMatC= 2.91D-11 BMatP= 9.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-06-0.151D-06 0.119D-04 0.464D-04 0.105D-03-0.707D-03 Coeff-Com: -0.147D-02 0.151D-02 0.693D-02 0.121D-01-0.222D-01-0.553D-01 Coeff-Com: -0.132D-01 0.181D+00 0.891D+00 Coeff: 0.317D-06-0.151D-06 0.119D-04 0.464D-04 0.105D-03-0.707D-03 Coeff: -0.147D-02 0.151D-02 0.693D-02 0.121D-01-0.222D-01-0.553D-01 Coeff: -0.132D-01 0.181D+00 0.891D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=9.24D-08 MaxDP=1.57D-06 DE=-1.45D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.25153705395 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 7.85D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.25153705395 IErMin=16 ErrMin= 7.85D-08 ErrMax= 7.85D-08 EMaxC= 1.00D+00 BMatC= 3.05D-13 BMatP= 2.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.888D-09-0.433D-07 0.544D-05 0.612D-05 0.720D-05-0.427D-04 Coeff-Com: -0.122D-03-0.992D-04 0.382D-03 0.152D-02-0.197D-03-0.325D-02 Coeff-Com: -0.201D-01 0.121D-01 0.108D+00 0.901D+00 Coeff: -0.888D-09-0.433D-07 0.544D-05 0.612D-05 0.720D-05-0.427D-04 Coeff: -0.122D-03-0.992D-04 0.382D-03 0.152D-02-0.197D-03-0.325D-02 Coeff: -0.201D-01 0.121D-01 0.108D+00 0.901D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=1.58D-07 DE=-3.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.25153705 A.U. after 16 cycles Convg = 0.8696D-08 -V/T = 2.0036 KE= 3.854439945331D+03 PE=-1.170077309882D+04 EE= 2.739594151847D+03 Leave Link 502 at Sat Feb 6 19:31:57 2010, MaxMem= 33554432 cpu: 28.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:31:57 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:31:57 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:32:05 2010, MaxMem= 33554432 cpu: 7.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.18431446D+00 4.77505784D-01-3.10154903D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.013263038 -0.011389205 -0.003040083 2 17 -0.002589348 -0.005993425 0.000112953 3 17 -0.001814492 -0.004426915 -0.000336176 4 17 0.004067129 -0.014647438 -0.001286748 5 6 -0.006273898 0.000567961 0.012766371 6 6 -0.007238419 -0.003275771 -0.010045756 7 17 -0.000859405 0.009359283 0.003899204 8 1 0.001174990 0.011971290 0.001741708 9 1 0.000652114 0.010398690 -0.001451102 10 17 -0.000381710 0.007435530 -0.002360371 ------------------------------------------------------------------- Cartesian Forces: Max 0.014647438 RMS 0.006838348 Leave Link 716 at Sat Feb 6 19:32:05 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024187772 RMS 0.008269016 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82690D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.61D-02 DEPred=-2.77D-02 R= 5.83D-01 SS= 1.41D+00 RLast= 8.89D-01 DXNew= 1.4270D+00 2.6666D+00 Trust test= 5.83D-01 RLast= 8.89D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01211 0.01543 0.02080 0.02996 0.03340 Eigenvalues --- 0.03803 0.05247 0.06111 0.07135 0.10150 Eigenvalues --- 0.10666 0.11189 0.11311 0.11690 0.13194 Eigenvalues --- 0.15824 0.22548 0.24615 0.29264 0.29538 Eigenvalues --- 0.29923 0.36962 0.37230 0.388611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17246941D-02 EMin= 1.21088531D-02 Quartic linear search produced a step of -0.20777. Iteration 1 RMS(Cart)= 0.08182177 RMS(Int)= 0.00296262 Iteration 2 RMS(Cart)= 0.00268224 RMS(Int)= 0.00126370 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00126370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27460 0.00616 -0.00933 0.05996 0.05063 4.32523 R2 4.38852 0.00142 -0.01781 0.03430 0.01649 4.40500 R3 4.24371 0.00468 0.01264 0.01447 0.02712 4.27083 R4 3.52191 0.02419 0.12104 -0.01493 0.10561 3.62752 R5 3.55920 0.01570 0.10890 -0.07318 0.03611 3.59531 R6 2.64127 0.00743 -0.01489 0.05653 0.04178 2.68305 R7 3.42620 0.00469 -0.00265 0.01844 0.01579 3.44199 R8 2.04163 0.00030 0.00137 0.00011 0.00147 2.04310 R9 2.04018 0.00068 0.00227 -0.00044 0.00183 2.04202 R10 3.42545 0.00367 -0.00509 0.01959 0.01449 3.43994 A1 1.58997 -0.00592 0.00732 -0.04484 -0.03785 1.55212 A2 1.59804 -0.01890 -0.01783 0.00806 -0.00932 1.58872 A3 2.75058 0.00083 0.01259 -0.01649 -0.00378 2.74680 A4 2.76526 0.00106 0.01325 -0.01766 -0.00438 2.76088 A5 1.52171 0.00368 -0.00720 0.00558 -0.00169 1.52002 A6 1.52061 0.00362 -0.00893 0.00374 -0.00573 1.51488 A7 1.57470 0.02003 0.01865 0.04200 0.06057 1.63526 A8 1.57996 0.01872 0.01710 0.01791 0.03489 1.61485 A9 2.15339 0.00818 -0.01531 0.08963 0.07220 2.22559 A10 1.75932 0.00551 -0.02141 0.09279 0.06974 1.82905 A11 2.17643 0.00307 0.00677 -0.01544 -0.00967 2.16676 A12 2.06127 -0.00206 -0.00326 -0.01299 -0.01773 2.04354 A13 1.95253 -0.00636 0.00716 -0.04322 -0.04035 1.91218 A14 1.77064 0.00272 -0.02605 0.08287 0.05688 1.82753 A15 2.16086 0.00471 -0.01881 0.07385 0.05545 2.21631 A16 2.06109 -0.00285 -0.00689 -0.00245 -0.01323 2.04785 A17 2.18293 0.00144 0.00661 -0.02588 -0.02288 2.16005 A18 1.94933 -0.00393 0.01019 -0.04722 -0.03937 1.90996 D1 1.16478 0.00337 -0.00702 0.14666 0.14013 1.30490 D2 -1.02460 0.00124 0.00971 0.05602 0.06500 -0.95959 D3 2.66673 -0.00344 -0.00863 0.04577 0.03754 2.70427 D4 0.47735 -0.00557 0.00811 -0.04488 -0.03758 0.43977 D5 -0.48704 0.00419 -0.00946 0.02655 0.01813 -0.46890 D6 -2.67641 0.00206 0.00728 -0.06410 -0.05699 -2.73340 D7 1.02602 -0.00163 -0.00803 -0.07262 -0.08116 0.94486 D8 -1.17514 -0.00221 0.01068 -0.14147 -0.13022 -1.30536 D9 -0.46983 0.00561 -0.00040 0.03610 0.03526 -0.43457 D10 -2.67099 0.00502 0.01831 -0.03276 -0.01380 -2.68479 D11 2.69428 -0.00540 -0.00901 -0.00958 -0.01956 2.67473 D12 0.49312 -0.00598 0.00970 -0.07844 -0.06861 0.42451 D13 -2.65407 0.01522 -0.03310 0.19506 0.16125 -2.49282 D14 0.00668 0.00063 -0.00109 -0.00726 -0.00803 -0.00136 D15 -0.00011 0.00024 0.00039 0.00698 0.00741 0.00730 D16 2.66063 -0.01435 0.03241 -0.19534 -0.16187 2.49877 Item Value Threshold Converged? Maximum Force 0.024188 0.000450 NO RMS Force 0.008269 0.000300 NO Maximum Displacement 0.274648 0.001800 NO RMS Displacement 0.081647 0.001200 NO Predicted change in Energy=-8.107060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.968104 0.321706 0.013855 2 17 0 -1.201204 -1.955204 0.016463 3 17 0 -3.291038 0.515753 0.017419 4 17 0 1.282479 0.131916 -0.067237 5 6 0 -0.916340 2.098435 0.738718 6 6 0 -0.927954 2.092368 -0.681030 7 17 0 0.402851 2.847028 1.747144 8 1 0 -1.867345 2.220660 1.238283 9 1 0 -1.883521 2.216991 -1.169938 10 17 0 0.378734 2.836979 -1.706579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.288812 0.000000 3 Cl 2.331027 3.236207 0.000000 4 Cl 2.260026 3.245268 4.590376 0.000000 5 C 1.919602 4.127322 2.943526 3.058032 0.000000 6 C 1.902557 4.116310 2.925357 3.017636 1.419808 7 Cl 3.355751 5.350672 4.698043 3.381945 1.821423 8 H 2.431849 4.401640 2.534585 3.998578 1.081164 9 H 2.414842 4.390936 2.507016 3.948043 2.143003 10 Cl 3.331736 5.331989 4.671989 3.289614 2.863938 6 7 8 9 10 6 C 0.000000 7 Cl 2.869945 0.000000 8 H 2.140719 2.409371 0.000000 9 H 1.080588 3.759497 2.408278 0.000000 10 Cl 1.820337 3.453822 3.754588 2.406277 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8732019 0.5200367 0.4580091 Leave Link 202 at Sat Feb 6 19:32:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.6867821831 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:32:05 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82926 NUsed= 87451 NTot= 87483 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:05 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:32:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.45637789743 Leave Link 401 at Sat Feb 6 19:32:07 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87348 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113867. IEnd= 147274 IEndB= 147274 NGot= 33554432 MDV= 10409052 LenX= 10409052 LenY= 10395155 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25047159343 DIIS: error= 8.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25047159343 IErMin= 1 ErrMin= 8.11D-03 ErrMax= 8.11D-03 EMaxC= 1.00D-01 BMatC= 1.43D-02 BMatP= 1.43D-02 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.23D-03 MaxDP=5.63D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.25291112602 Delta-E= -0.002439532590 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.25291112602 IErMin= 1 ErrMin= 8.11D-03 ErrMax= 1.49D-02 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.43D-02 IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 Coeff-Com: 0.429D+00 0.571D+00 Coeff-En: 0.309D+00 0.691D+00 Coeff: 0.411D+00 0.589D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.47D-03 MaxDP=4.59D-02 DE=-2.44D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.21022739925 Delta-E= 0.042683726770 Rises=F Damp=F DIIS: error= 4.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.25291112602 IErMin= 1 ErrMin= 8.11D-03 ErrMax= 4.44D-02 EMaxC= 1.00D-01 BMatC= 8.90D-02 BMatP= 1.02D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.795D+00 0.205D+00 Coeff: 0.000D+00 0.795D+00 0.205D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=1.95D-02 DE= 4.27D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25409679423 Delta-E= -0.043869394984 Rises=F Damp=F DIIS: error= 1.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.25409679423 IErMin= 1 ErrMin= 8.11D-03 ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 7.69D-03 BMatP= 1.02D-02 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 Coeff-Com: -0.387D-02 0.510D+00 0.413D-01 0.452D+00 Coeff-En: 0.000D+00 0.463D+00 0.000D+00 0.537D+00 Coeff: -0.339D-02 0.504D+00 0.362D-01 0.463D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=6.32D-04 MaxDP=1.84D-02 DE=-4.39D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.25851095727 Delta-E= -0.004414163044 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.25851095727 IErMin= 5 ErrMin= 2.70D-04 ErrMax= 2.70D-04 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 7.69D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: -0.231D-02 0.133D+00-0.390D-02 0.184D+00 0.689D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.230D-02 0.133D+00-0.389D-02 0.184D+00 0.690D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=1.40D-03 DE=-4.41D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.25852371434 Delta-E= -0.000012757067 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.25852371434 IErMin= 5 ErrMin= 2.70D-04 ErrMax= 3.56D-04 EMaxC= 1.00D-01 BMatC= 8.36D-06 BMatP= 1.42D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: -0.815D-03 0.242D-01-0.111D-01 0.576D-01 0.359D+00 0.571D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.240D+00 0.760D+00 Coeff: -0.813D-03 0.241D-01-0.110D-01 0.575D-01 0.359D+00 0.571D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=4.90D-04 DE=-1.28D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.25852974158 Delta-E= -0.000006027234 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.25852974158 IErMin= 7 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 8.36D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: 0.217D-04-0.734D-02-0.627D-02-0.386D-02 0.124D-01 0.201D+00 Coeff-Com: 0.804D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.217D-04-0.733D-02-0.626D-02-0.386D-02 0.124D-01 0.201D+00 Coeff: 0.804D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=2.24D-04 DE=-6.03D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.25853123060 Delta-E= -0.000001489019 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.25853123060 IErMin= 8 ErrMin= 4.65D-05 ErrMax= 4.65D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.752D-02 0.105D-02-0.131D-01-0.602D-01-0.379D-01 Coeff-Com: 0.261D+00 0.857D+00 Coeff: 0.120D-03-0.752D-02 0.105D-02-0.131D-01-0.602D-01-0.379D-01 Coeff: 0.261D+00 0.857D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=8.20D-06 MaxDP=1.61D-04 DE=-1.49D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.25853152127 Delta-E= -0.000000290672 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.25853152127 IErMin= 9 ErrMin= 2.45D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-04-0.250D-02 0.274D-02-0.688D-02-0.394D-01-0.801D-01 Coeff-Com: -0.707D-01 0.497D+00 0.700D+00 Coeff: 0.628D-04-0.250D-02 0.274D-02-0.688D-02-0.394D-01-0.801D-01 Coeff: -0.707D-01 0.497D+00 0.700D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=1.04D-04 DE=-2.91D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.25853162101 Delta-E= -0.000000099742 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.25853162101 IErMin=10 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.155D-02-0.432D-05 0.242D-02 0.613D-02-0.914D-02 Coeff-Com: -0.807D-01-0.147D+00 0.119D+00 0.111D+01 Coeff: -0.118D-04 0.155D-02-0.432D-05 0.242D-02 0.613D-02-0.914D-02 Coeff: -0.807D-01-0.147D+00 0.119D+00 0.111D+01 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=7.62D-05 DE=-9.97D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.25853164816 Delta-E= -0.000000027147 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.25853164816 IErMin=11 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 9.33D-10 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-04 0.120D-02-0.438D-03 0.238D-02 0.956D-02 0.641D-02 Coeff-Com: -0.333D-01-0.158D+00-0.444D-01 0.615D+00 0.602D+00 Coeff: -0.146D-04 0.120D-02-0.438D-03 0.238D-02 0.956D-02 0.641D-02 Coeff: -0.333D-01-0.158D+00-0.444D-01 0.615D+00 0.602D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=1.94D-05 DE=-2.71D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.25853165135 Delta-E= -0.000000003194 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.25853165135 IErMin=12 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 9.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-05-0.181D-03-0.794D-04-0.147D-03 0.126D-02 0.429D-02 Coeff-Com: 0.168D-01 0.271D-02-0.522D-01-0.178D+00 0.154D+00 0.105D+01 Coeff: -0.141D-05-0.181D-03-0.794D-04-0.147D-03 0.126D-02 0.429D-02 Coeff: 0.168D-01 0.271D-02-0.522D-01-0.178D+00 0.154D+00 0.105D+01 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=6.43D-07 MaxDP=1.19D-05 DE=-3.19D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.25853165213 Delta-E= -0.000000000784 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.25853165213 IErMin=13 ErrMin= 3.74D-07 ErrMax= 3.74D-07 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05-0.251D-03 0.271D-04-0.383D-03-0.648D-03 0.106D-02 Coeff-Com: 0.110D-01 0.225D-01-0.165D-01-0.158D+00-0.183D-01 0.480D+00 Coeff-Com: 0.680D+00 Coeff: 0.113D-05-0.251D-03 0.271D-04-0.383D-03-0.648D-03 0.106D-02 Coeff: 0.110D-01 0.225D-01-0.165D-01-0.158D+00-0.183D-01 0.480D+00 Coeff: 0.680D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=2.16D-06 DE=-7.84D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.25853165220 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 8.46D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.25853165220 IErMin=14 ErrMin= 8.46D-08 ErrMax= 8.46D-08 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-06-0.363D-04 0.111D-04-0.618D-04-0.272D-03-0.115D-03 Coeff-Com: 0.332D-03 0.475D-02 0.204D-02-0.130D-01-0.254D-01-0.133D-01 Coeff-Com: 0.175D+00 0.870D+00 Coeff: 0.342D-06-0.363D-04 0.111D-04-0.618D-04-0.272D-03-0.115D-03 Coeff: 0.332D-03 0.475D-02 0.204D-02-0.130D-01-0.254D-01-0.133D-01 Coeff: 0.175D+00 0.870D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=4.50D-07 DE=-6.91D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.25853165221 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.25853165221 IErMin=15 ErrMin= 4.98D-08 ErrMax= 4.98D-08 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-07 0.164D-04 0.617D-06 0.232D-04 0.298D-05-0.143D-03 Coeff-Com: -0.122D-02-0.120D-02 0.222D-02 0.160D-01-0.591D-02-0.637D-01 Coeff-Com: -0.229D-01 0.326D+00 0.751D+00 Coeff: -0.295D-07 0.164D-04 0.617D-06 0.232D-04 0.298D-05-0.143D-03 Coeff: -0.122D-02-0.120D-02 0.222D-02 0.160D-01-0.591D-02-0.637D-01 Coeff: -0.229D-01 0.326D+00 0.751D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.31D-07 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.25853165220 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.25853165221 IErMin=16 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 1.56D-14 BMatP= 3.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-08 0.717D-05-0.164D-05 0.120D-04 0.465D-04-0.112D-04 Coeff-Com: -0.269D-03-0.866D-03-0.628D-04 0.518D-02 0.230D-02-0.108D-01 Coeff-Com: -0.307D-01-0.404D-01 0.107D+00 0.969D+00 Coeff: -0.679D-08 0.717D-05-0.164D-05 0.120D-04 0.465D-04-0.112D-04 Coeff: -0.269D-03-0.866D-03-0.628D-04 0.518D-02 0.230D-02-0.108D-01 Coeff: -0.307D-01-0.404D-01 0.107D+00 0.969D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=7.17D-08 DE= 1.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.25853165 A.U. after 16 cycles Convg = 0.5466D-08 -V/T = 2.0036 KE= 3.854207503974D+03 PE=-1.165881176254D+04 EE= 2.718658944726D+03 Leave Link 502 at Sat Feb 6 19:32:37 2010, MaxMem= 33554432 cpu: 29.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:32:37 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:32:37 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:32:46 2010, MaxMem= 33554432 cpu: 8.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.15007333D+00 5.72747198D-01 3.14712695D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.010461058 0.005894646 0.001643125 2 17 -0.000944852 -0.001037081 0.000177597 3 17 0.002364125 -0.001390581 0.000278053 4 17 -0.002350356 -0.003034651 0.001028598 5 6 -0.008389089 -0.004949885 -0.007392749 6 6 -0.007078739 -0.001163526 0.005169436 7 17 0.002262259 -0.001288515 -0.001238675 8 1 0.000895740 0.002655329 0.000277635 9 1 0.000527116 0.003542231 0.000019741 10 17 0.002252738 0.000772032 0.000037238 ------------------------------------------------------------------- Cartesian Forces: Max 0.010461058 RMS 0.003806698 Leave Link 716 at Sat Feb 6 19:32:46 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006950190 RMS 0.002657266 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26573D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.99D-03 DEPred=-8.11D-03 R= 8.63D-01 SS= 1.41D+00 RLast= 3.98D-01 DXNew= 2.4000D+00 1.1926D+00 Trust test= 8.63D-01 RLast= 3.98D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01283 0.01545 0.02104 0.02882 0.02987 Eigenvalues --- 0.04118 0.04895 0.06204 0.06857 0.09347 Eigenvalues --- 0.10241 0.11208 0.11329 0.11768 0.13480 Eigenvalues --- 0.18425 0.22651 0.23632 0.27771 0.29400 Eigenvalues --- 0.29670 0.37079 0.37230 0.393331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.34003511D-03 EMin= 1.28252810D-02 Quartic linear search produced a step of 0.05022. Iteration 1 RMS(Cart)= 0.04685110 RMS(Int)= 0.00095595 Iteration 2 RMS(Cart)= 0.00104567 RMS(Int)= 0.00040554 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00040554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32523 0.00113 0.00254 0.01904 0.02158 4.34681 R2 4.40500 -0.00246 0.00083 -0.02241 -0.02158 4.38342 R3 4.27083 -0.00213 0.00136 -0.01468 -0.01332 4.25751 R4 3.62752 -0.00378 0.00530 -0.04544 -0.04006 3.58746 R5 3.59531 0.00316 0.00181 0.05677 0.05862 3.65393 R6 2.68305 -0.00682 0.00210 -0.00646 -0.00451 2.67854 R7 3.44199 0.00043 0.00079 0.00159 0.00238 3.44437 R8 2.04310 -0.00036 0.00007 -0.00117 -0.00109 2.04201 R9 2.04202 -0.00007 0.00009 -0.00036 -0.00027 2.04175 R10 3.43994 0.00192 0.00073 0.00694 0.00767 3.44760 A1 1.55212 -0.00152 -0.00190 -0.02273 -0.02479 1.52733 A2 1.58872 -0.00427 -0.00047 -0.00007 -0.00051 1.58821 A3 2.74680 0.00075 -0.00019 -0.00468 -0.00594 2.74086 A4 2.76088 0.00107 -0.00022 -0.00126 -0.00174 2.75914 A5 1.52002 0.00109 -0.00009 -0.00516 -0.00553 1.51449 A6 1.51488 0.00124 -0.00029 0.00376 0.00377 1.51865 A7 1.63526 0.00371 0.00304 0.00427 0.00765 1.64291 A8 1.61485 0.00470 0.00175 0.03895 0.04030 1.65514 A9 2.22559 -0.00695 0.00363 -0.03569 -0.03193 2.19366 A10 1.82905 0.00475 0.00350 0.04048 0.04401 1.87306 A11 2.16676 -0.00193 -0.00049 -0.02254 -0.02331 2.14344 A12 2.04354 0.00026 -0.00089 -0.00117 -0.00349 2.04005 A13 1.91218 0.00107 -0.00203 -0.00102 -0.00338 1.90880 A14 1.82753 0.00644 0.00286 0.05467 0.05685 1.88438 A15 2.21631 -0.00429 0.00278 -0.00882 -0.00690 2.20942 A16 2.04785 0.00061 -0.00066 -0.00285 -0.00327 2.04458 A17 2.16005 -0.00015 -0.00115 -0.01501 -0.01655 2.14350 A18 1.90996 -0.00076 -0.00198 0.00503 0.00209 1.91205 D1 1.30490 0.00072 0.00704 0.06131 0.06841 1.37331 D2 -0.95959 0.00005 0.00326 0.04866 0.05237 -0.90722 D3 2.70427 -0.00097 0.00189 -0.00916 -0.00729 2.69697 D4 0.43977 -0.00164 -0.00189 -0.02181 -0.02333 0.41645 D5 -0.46890 0.00252 0.00091 0.05361 0.05446 -0.41444 D6 -2.73340 0.00184 -0.00286 0.04097 0.03843 -2.69497 D7 0.94486 0.00026 -0.00408 -0.03969 -0.04324 0.90162 D8 -1.30536 -0.00209 -0.00654 -0.10375 -0.11013 -1.41549 D9 -0.43457 0.00184 0.00177 0.01243 0.01432 -0.42025 D10 -2.68479 -0.00052 -0.00069 -0.05164 -0.05257 -2.73736 D11 2.67473 0.00102 -0.00098 0.05838 0.05760 2.73233 D12 0.42451 -0.00134 -0.00345 -0.00568 -0.00929 0.41522 D13 -2.49282 0.00024 0.00810 0.02735 0.03533 -2.45749 D14 -0.00136 -0.00054 -0.00040 0.00686 0.00631 0.00495 D15 0.00730 -0.00039 0.00037 -0.01668 -0.01633 -0.00903 D16 2.49877 -0.00117 -0.00813 -0.03717 -0.04536 2.45341 Item Value Threshold Converged? Maximum Force 0.006950 0.000450 NO RMS Force 0.002657 0.000300 NO Maximum Displacement 0.143870 0.001800 NO RMS Displacement 0.046601 0.001200 NO Predicted change in Energy=-1.196216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:46 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.954412 0.315040 0.005633 2 17 0 -1.210039 -1.970866 0.024631 3 17 0 -3.268156 0.472742 0.053441 4 17 0 1.288630 0.103701 0.008896 5 6 0 -0.926837 2.076785 0.712332 6 6 0 -0.947545 2.113491 -0.704464 7 17 0 0.420965 2.805437 1.699583 8 1 0 -1.868059 2.234876 1.219061 9 1 0 -1.902298 2.288035 -1.179170 10 17 0 0.376310 2.887393 -1.692846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.300233 0.000000 3 Cl 2.319606 3.194979 0.000000 4 Cl 2.252978 3.247680 4.571922 0.000000 5 C 1.898402 4.115412 2.913566 3.048964 0.000000 6 C 1.933575 4.157218 2.941380 3.090083 1.417423 7 Cl 3.311073 5.317773 4.664855 3.303126 1.822682 8 H 2.448046 4.421302 2.534573 3.996384 1.080585 9 H 2.488967 4.479575 2.584606 4.045347 2.138675 10 Cl 3.357477 5.391559 4.707674 3.387801 2.853096 6 7 8 9 10 6 C 0.000000 7 Cl 2.851500 0.000000 8 H 2.135890 2.407503 0.000000 9 H 1.080447 3.735301 2.399064 0.000000 10 Cl 1.824394 3.393713 3.733921 2.411461 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8883504 0.5198436 0.4557292 Leave Link 202 at Sat Feb 6 19:32:46 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1218.6488416688 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:32:46 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:47 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:32:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46125524248 Leave Link 401 at Sat Feb 6 19:32:48 2010, MaxMem= 33554432 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25667498553 DIIS: error= 5.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25667498553 IErMin= 1 ErrMin= 5.26D-03 ErrMax= 5.26D-03 EMaxC= 1.00D-01 BMatC= 4.30D-03 BMatP= 4.30D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 GapD= 0.118 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.34D-03 MaxDP=2.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.25910392723 Delta-E= -0.002428941702 Rises=F Damp=F DIIS: error= 1.96D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.25910392723 IErMin= 2 ErrMin= 1.96D-03 ErrMax= 1.96D-03 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 4.30D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: 0.634D-01 0.937D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.621D-01 0.938D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=5.29D-04 MaxDP=7.87D-03 DE=-2.43D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25711386309 Delta-E= 0.001990064140 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.25910392723 IErMin= 2 ErrMin= 1.96D-03 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 3.92D-03 BMatP= 2.51D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.854D+00 0.146D+00 Coeff: 0.000D+00 0.854D+00 0.146D+00 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=5.28D-03 DE= 1.99D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25921309403 Delta-E= -0.002099230934 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.25921309403 IErMin= 4 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 2.51D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.685D-02 0.515D+00 0.805D-01 0.411D+00 Coeff-En: 0.000D+00 0.362D+00 0.000D+00 0.638D+00 Coeff: -0.678D-02 0.513D+00 0.797D-01 0.414D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.42D-03 DE=-2.10D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.25935709329 Delta-E= -0.000143999268 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.25935709329 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.152D-02 0.122D-01 0.751D-02 0.494D-01 0.932D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.152D-02 0.122D-01 0.750D-02 0.494D-01 0.932D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=3.91D-04 DE=-1.44D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.25936040551 Delta-E= -0.000003312216 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.25936040551 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 9.53D-07 BMatP= 1.12D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.117D-04-0.481D-01-0.129D-01-0.787D-02 0.442D+00 0.627D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.117D-04-0.481D-01-0.129D-01-0.786D-02 0.441D+00 0.628D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=2.25D-04 DE=-3.31D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.25936194012 Delta-E= -0.000001534613 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.25936194012 IErMin= 7 ErrMin= 5.66D-05 ErrMax= 5.66D-05 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 9.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.289D-01-0.110D-01-0.153D-01-0.579D-01 0.286D+00 Coeff-Com: 0.827D+00 Coeff: 0.477D-03-0.289D-01-0.110D-01-0.153D-01-0.579D-01 0.286D+00 Coeff: 0.827D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.25D-04 DE=-1.53D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.25936245005 Delta-E= -0.000000509925 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.25936245005 IErMin= 8 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 4.73D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03 0.112D-03 0.101D-02-0.692D-02-0.121D+00-0.145D-01 Coeff-Com: 0.304D+00 0.837D+00 Coeff: 0.161D-03 0.112D-03 0.101D-02-0.692D-02-0.121D+00-0.145D-01 Coeff: 0.304D+00 0.837D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=6.85D-06 MaxDP=1.36D-04 DE=-5.10D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.25936260505 Delta-E= -0.000000155003 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.25936260505 IErMin= 9 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 4.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-04 0.905D-02 0.453D-02-0.601D-04-0.470D-01-0.932D-01 Coeff-Com: -0.111D+00 0.448D+00 0.790D+00 Coeff: -0.647D-04 0.905D-02 0.453D-02-0.601D-04-0.470D-01-0.932D-01 Coeff: -0.111D+00 0.448D+00 0.790D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=8.58D-05 DE=-1.55D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.25936264782 Delta-E= -0.000000042764 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.25936264782 IErMin=10 ErrMin= 8.42D-06 ErrMax= 8.42D-06 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 9.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-04 0.491D-02 0.157D-02 0.227D-02-0.101D-02-0.460D-01 Coeff-Com: -0.117D+00 0.594D-01 0.430D+00 0.666D+00 Coeff: -0.662D-04 0.491D-02 0.157D-02 0.227D-02-0.101D-02-0.460D-01 Coeff: -0.117D+00 0.594D-01 0.430D+00 0.666D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=3.30D-05 DE=-4.28D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.25936265713 Delta-E= -0.000000009316 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.25936265713 IErMin=11 ErrMin= 2.78D-06 ErrMax= 2.78D-06 EMaxC= 1.00D-01 BMatC= 5.89D-10 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04-0.245D-03-0.846D-03 0.162D-02 0.150D-01 0.626D-02 Coeff-Com: -0.228D-01-0.125D+00-0.322D-01 0.362D+00 0.796D+00 Coeff: -0.181D-04-0.245D-03-0.846D-03 0.162D-02 0.150D-01 0.626D-02 Coeff: -0.228D-01-0.125D+00-0.322D-01 0.362D+00 0.796D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=1.86D-05 DE=-9.32D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.25936265895 Delta-E= -0.000000001819 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.25936265895 IErMin=12 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 5.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-05-0.903D-03-0.293D-03-0.166D-03 0.589D-02 0.924D-02 Coeff-Com: 0.946D-02-0.518D-01-0.823D-01 0.406D-01 0.245D+00 0.825D+00 Coeff: 0.375D-05-0.903D-03-0.293D-03-0.166D-03 0.589D-02 0.924D-02 Coeff: 0.946D-02-0.518D-01-0.823D-01 0.406D-01 0.245D+00 0.825D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=4.69D-06 DE=-1.82D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.25936265933 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.25936265933 IErMin=13 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 8.23D-12 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-05-0.293D-03 0.243D-04-0.321D-03 0.165D-03 0.247D-02 Coeff-Com: 0.630D-02-0.201D-02-0.274D-01-0.292D-01-0.148D-01 0.323D+00 Coeff-Com: 0.742D+00 Coeff: 0.369D-05-0.293D-03 0.243D-04-0.321D-03 0.165D-03 0.247D-02 Coeff: 0.630D-02-0.201D-02-0.274D-01-0.292D-01-0.148D-01 0.323D+00 Coeff: 0.742D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=1.04D-06 DE=-3.82D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.25936265935 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.25936265935 IErMin=13 ErrMin= 2.25D-07 ErrMax= 2.82D-07 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 8.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-06 0.698D-04 0.409D-04-0.650D-04-0.105D-02-0.872D-03 Coeff-Com: 0.630D-03 0.928D-02 0.538D-02-0.196D-01-0.521D-01-0.377D-01 Coeff-Com: 0.286D+00 0.810D+00 Coeff: 0.620D-06 0.698D-04 0.409D-04-0.650D-04-0.105D-02-0.872D-03 Coeff: 0.630D-03 0.928D-02 0.538D-02-0.196D-01-0.521D-01-0.377D-01 Coeff: 0.286D+00 0.810D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=5.15D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.25936265935 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.83D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.25936265935 IErMin=15 ErrMin= 2.83D-08 ErrMax= 2.83D-08 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 4.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-06 0.623D-04 0.905D-05 0.190D-04-0.330D-03-0.664D-03 Coeff-Com: -0.590D-03 0.300D-02 0.536D-02-0.213D-02-0.133D-01-0.555D-01 Coeff-Com: -0.116D-01 0.257D+00 0.819D+00 Coeff: -0.268D-06 0.623D-04 0.905D-05 0.190D-04-0.330D-03-0.664D-03 Coeff: -0.590D-03 0.300D-02 0.536D-02-0.213D-02-0.133D-01-0.555D-01 Coeff: -0.116D-01 0.257D+00 0.819D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.50D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.25936265936 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.25936265936 IErMin=16 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 2.79D-14 BMatP= 1.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-07-0.494D-06-0.417D-06 0.317D-05 0.728D-04-0.128D-05 Coeff-Com: -0.852D-04-0.552D-03-0.178D-03 0.191D-02 0.319D-02-0.125D-02 Coeff-Com: -0.288D-01-0.495D-01 0.865D-01 0.989D+00 Coeff: -0.721D-07-0.494D-06-0.417D-06 0.317D-05 0.728D-04-0.128D-05 Coeff: -0.852D-04-0.552D-03-0.178D-03 0.191D-02 0.319D-02-0.125D-02 Coeff: -0.288D-01-0.495D-01 0.865D-01 0.989D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=7.83D-08 DE=-4.55D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.25936266 A.U. after 16 cycles Convg = 0.4635D-08 -V/T = 2.0036 KE= 3.854197231934D+03 PE=-1.166075806888D+04 EE= 2.719652632617D+03 Leave Link 502 at Sat Feb 6 19:33:17 2010, MaxMem= 33554432 cpu: 28.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:33:17 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:33:17 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:33:25 2010, MaxMem= 33554432 cpu: 7.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.09589865D+00 6.32342172D-01-5.76401745D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004719603 0.007675310 -0.003548843 2 17 0.000575143 0.000247683 -0.000034691 3 17 0.001025847 0.000489036 -0.000688494 4 17 -0.001457327 -0.001947763 -0.001042763 5 6 -0.005560691 0.000370113 -0.002494944 6 6 -0.004562376 -0.005745391 0.007038452 7 17 0.002060532 0.000895947 0.001306510 8 1 0.000994745 0.000539876 0.000868709 9 1 0.000638643 -0.000859692 -0.000999540 10 17 0.001565881 -0.001665119 -0.000404397 ------------------------------------------------------------------- Cartesian Forces: Max 0.007675310 RMS 0.002943445 Leave Link 716 at Sat Feb 6 19:33:25 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008655821 RMS 0.001985456 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19855D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -8.31D-04 DEPred=-1.20D-03 R= 6.95D-01 SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.4000D+00 6.8511D-01 Trust test= 6.95D-01 RLast= 2.28D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01096 0.01560 0.02204 0.02729 0.03066 Eigenvalues --- 0.04704 0.05809 0.06493 0.07524 0.08332 Eigenvalues --- 0.09859 0.10988 0.11281 0.12251 0.16009 Eigenvalues --- 0.17107 0.21281 0.23122 0.26881 0.29611 Eigenvalues --- 0.30078 0.37080 0.37229 0.384971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27233465D-03 EMin= 1.09626115D-02 Quartic linear search produced a step of -0.21678. Iteration 1 RMS(Cart)= 0.03303963 RMS(Int)= 0.00054138 Iteration 2 RMS(Cart)= 0.00057096 RMS(Int)= 0.00026335 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00026335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34681 -0.00031 -0.00468 0.01841 0.01373 4.36054 R2 4.38342 -0.00100 0.00468 -0.02085 -0.01617 4.36725 R3 4.25751 -0.00128 0.00289 -0.01563 -0.01274 4.24477 R4 3.58746 0.00154 0.00868 0.00595 0.01462 3.60208 R5 3.65393 -0.00866 -0.01271 -0.06081 -0.07352 3.58041 R6 2.67854 -0.00155 0.00098 -0.00492 -0.00392 2.67462 R7 3.44437 0.00259 -0.00052 0.01069 0.01017 3.45454 R8 2.04201 -0.00038 0.00024 -0.00130 -0.00107 2.04094 R9 2.04175 -0.00027 0.00006 -0.00041 -0.00035 2.04140 R10 3.44760 0.00065 -0.00166 0.00948 0.00782 3.45543 A1 1.52733 0.00077 0.00537 -0.01910 -0.01382 1.51350 A2 1.58821 -0.00271 0.00011 -0.01284 -0.01255 1.57565 A3 2.74086 -0.00051 0.00129 -0.00942 -0.00776 2.73310 A4 2.75914 0.00001 0.00038 -0.00678 -0.00696 2.75218 A5 1.51449 -0.00080 0.00120 0.00336 0.00478 1.51927 A6 1.51865 -0.00105 -0.00082 -0.01016 -0.01135 1.50729 A7 1.64291 0.00334 -0.00166 0.03893 0.03712 1.68003 A8 1.65514 0.00214 -0.00874 0.02771 0.01919 1.67433 A9 2.19366 -0.00097 0.00692 -0.01282 -0.00651 2.18716 A10 1.87306 0.00327 -0.00954 0.05082 0.04101 1.91407 A11 2.14344 0.00138 0.00505 -0.01412 -0.00927 2.13417 A12 2.04005 0.00109 0.00076 0.00697 0.00837 2.04842 A13 1.90880 -0.00128 0.00073 -0.00322 -0.00265 1.90615 A14 1.88438 0.00067 -0.01232 0.03691 0.02454 1.90892 A15 2.20942 -0.00438 0.00150 -0.02253 -0.02076 2.18865 A16 2.04458 -0.00024 0.00071 0.00377 0.00378 2.04836 A17 2.14350 -0.00073 0.00359 -0.01432 -0.01065 2.13285 A18 1.91205 0.00135 -0.00045 -0.00980 -0.01003 1.90202 D1 1.37331 0.00084 -0.01483 0.08719 0.07211 1.44542 D2 -0.90722 -0.00009 -0.01135 0.04380 0.03200 -0.87521 D3 2.69697 0.00124 0.00158 0.05102 0.05261 2.74958 D4 0.41645 0.00031 0.00506 0.00763 0.01250 0.42895 D5 -0.41444 0.00014 -0.01181 0.03186 0.02018 -0.39426 D6 -2.69497 -0.00078 -0.00833 -0.01154 -0.01993 -2.71490 D7 0.90162 -0.00076 0.00937 -0.05464 -0.04569 0.85593 D8 -1.41549 0.00105 0.02387 -0.06114 -0.03737 -1.45286 D9 -0.42025 -0.00016 -0.00310 0.01975 0.01646 -0.40379 D10 -2.73736 0.00164 0.01140 0.01326 0.02478 -2.71258 D11 2.73233 -0.00273 -0.01249 -0.02354 -0.03629 2.69603 D12 0.41522 -0.00092 0.00201 -0.03003 -0.02797 0.38725 D13 -2.45749 -0.00083 -0.00766 0.02336 0.01599 -2.44151 D14 0.00495 0.00028 -0.00137 -0.01316 -0.01437 -0.00942 D15 -0.00903 0.00058 0.00354 0.00614 0.00976 0.00073 D16 2.45341 0.00169 0.00983 -0.03038 -0.02060 2.43281 Item Value Threshold Converged? Maximum Force 0.008656 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.094138 0.001800 NO RMS Displacement 0.032957 0.001200 NO Predicted change in Energy=-7.347066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:25 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.942668 0.327058 0.010553 2 17 0 -1.208196 -1.965096 0.019134 3 17 0 -3.249818 0.461078 0.003625 4 17 0 1.289363 0.079297 -0.036636 5 6 0 -0.940737 2.090552 0.734046 6 6 0 -0.958571 2.090865 -0.681191 7 17 0 0.424290 2.837715 1.693354 8 1 0 -1.875453 2.275947 1.242358 9 1 0 -1.905897 2.277213 -1.165761 10 17 0 0.376245 2.852005 -1.672384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307498 0.000000 3 Cl 2.311050 3.170927 0.000000 4 Cl 2.246235 3.228073 4.555385 0.000000 5 C 1.906137 4.126853 2.918999 3.100394 0.000000 6 C 1.894670 4.123540 2.893958 3.084649 1.415349 7 Cl 3.317196 5.341818 4.690699 3.368989 1.828065 8 H 2.487087 4.464073 2.591735 4.059206 1.080021 9 H 2.472777 4.459590 2.543999 4.039238 2.139076 10 Cl 3.308650 5.345666 4.655520 3.346246 2.846957 6 7 8 9 10 6 C 0.000000 7 Cl 2.847552 0.000000 8 H 2.138917 2.409938 0.000000 9 H 1.080260 3.730747 2.408311 0.000000 10 Cl 1.828533 3.366111 3.727963 2.407328 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8945004 0.5233461 0.4575753 Leave Link 202 at Sat Feb 6 19:33:25 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1221.7484187504 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:33:25 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:26 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:33:26 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46566690000 Leave Link 401 at Sat Feb 6 19:33:27 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25822303267 DIIS: error= 4.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25822303267 IErMin= 1 ErrMin= 4.83D-03 ErrMax= 4.83D-03 EMaxC= 1.00D-01 BMatC= 2.80D-03 BMatP= 2.80D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.117 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.12D-03 MaxDP=2.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.25976147598 Delta-E= -0.001538443314 Rises=F Damp=F DIIS: error= 8.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.25976147598 IErMin= 2 ErrMin= 8.89D-04 ErrMax= 8.89D-04 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 2.80D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03 Coeff-Com: 0.524D-01 0.948D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.519D-01 0.948D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.84D-04 MaxDP=1.02D-02 DE=-1.54D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25902504571 Delta-E= 0.000736430267 Rises=F Damp=F DIIS: error= 5.59D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.25976147598 IErMin= 2 ErrMin= 8.89D-04 ErrMax= 5.59D-03 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 1.37D-04 IDIUse=3 WtCom= 1.18D-01 WtEn= 8.82D-01 Coeff-Com: 0.911D-02 0.779D+00 0.212D+00 Coeff-En: 0.000D+00 0.807D+00 0.193D+00 Coeff: 0.107D-02 0.804D+00 0.195D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=6.37D-03 DE= 7.36D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25978611847 Delta-E= -0.000761072760 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.25978611847 IErMin= 2 ErrMin= 8.89D-04 ErrMax= 1.82D-03 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.735D-02 0.517D+00 0.185D+00 0.305D+00 Coeff-En: 0.000D+00 0.441D+00 0.111D+00 0.449D+00 Coeff: -0.139D-02 0.455D+00 0.125D+00 0.421D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=3.11D-03 DE=-7.61D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.25973249795 Delta-E= 0.000053620520 Rises=F Damp=F DIIS: error= 3.08D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3868.25978611847 IErMin= 2 ErrMin= 8.89D-04 ErrMax= 3.08D-03 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 EnCoef did 1 forward-backward iterations Coeff-Com: -0.200D-02 0.631D-01-0.162D+00 0.496D+00 0.605D+00 Coeff-En: 0.000D+00 0.117D+00 0.000D+00 0.485D+00 0.398D+00 Coeff: -0.305D-03 0.109D+00-0.247D-01 0.487D+00 0.430D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=2.73D-03 DE= 5.36D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.25988929869 Delta-E= -0.000156800737 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.25988929869 IErMin= 2 ErrMin= 8.89D-04 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 6.96D-05 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 EnCoef did 6 forward-backward iterations Coeff-Com: 0.115D-03-0.687D-01 0.107D+00 0.477D-01 0.130D+00 0.785D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.483D-01 0.267D+00 0.684D+00 Coeff: 0.113D-03-0.679D-01 0.105D+00 0.477D-01 0.131D+00 0.783D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=1.55D-03 DE=-1.57D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.25993283044 Delta-E= -0.000043531749 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.25993283044 IErMin= 7 ErrMin= 3.55D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 6.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.373D-01 0.556D-01-0.565D-01-0.355D-01 0.261D+00 Coeff-Com: 0.813D+00 Coeff: 0.394D-03-0.373D-01 0.556D-01-0.565D-01-0.355D-01 0.261D+00 Coeff: 0.813D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=1.23D-04 DE=-4.35D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.25993306451 Delta-E= -0.000000234068 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.25993306451 IErMin= 8 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 5.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.368D-02 0.116D-02-0.416D-01-0.503D-01-0.633D-01 Coeff-Com: 0.467D+00 0.691D+00 Coeff: 0.209D-03-0.368D-02 0.116D-02-0.416D-01-0.503D-01-0.633D-01 Coeff: 0.467D+00 0.691D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=8.59D-05 DE=-2.34D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.25993315114 Delta-E= -0.000000086631 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.25993315114 IErMin= 9 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-04 0.913D-02-0.117D-01-0.186D-02-0.125D-01-0.828D-01 Coeff-Com: -0.499D-01 0.180D+00 0.969D+00 Coeff: -0.490D-04 0.913D-02-0.117D-01-0.186D-02-0.125D-01-0.828D-01 Coeff: -0.499D-01 0.180D+00 0.969D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=6.25D-05 DE=-8.66D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.25993317586 Delta-E= -0.000000024726 Rises=F Damp=F DIIS: error= 5.53D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.25993317586 IErMin=10 ErrMin= 5.53D-06 ErrMax= 5.53D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-04 0.482D-02-0.489D-02 0.643D-02 0.359D-02-0.234D-01 Coeff-Com: -0.113D+00-0.673D-01 0.464D+00 0.730D+00 Coeff: -0.634D-04 0.482D-02-0.489D-02 0.643D-02 0.359D-02-0.234D-01 Coeff: -0.113D+00-0.673D-01 0.464D+00 0.730D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=2.60D-05 DE=-2.47D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.25993318081 Delta-E= -0.000000004947 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.25993318081 IErMin=11 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-05-0.105D-02 0.183D-02 0.308D-02 0.581D-02 0.174D-01 Coeff-Com: -0.167D-01-0.851D-01-0.172D+00 0.289D+00 0.957D+00 Coeff: -0.898D-05-0.105D-02 0.183D-02 0.308D-02 0.581D-02 0.174D-01 Coeff: -0.167D-01-0.851D-01-0.172D+00 0.289D+00 0.957D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=1.66D-05 DE=-4.95D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.25993318210 Delta-E= -0.000000001289 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.25993318210 IErMin=12 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-05-0.990D-03 0.123D-02 0.215D-03 0.112D-02 0.891D-02 Coeff-Com: 0.794D-02-0.131D-01-0.118D+00-0.874D-02 0.295D+00 0.827D+00 Coeff: 0.471D-05-0.990D-03 0.123D-02 0.215D-03 0.112D-02 0.891D-02 Coeff: 0.794D-02-0.131D-01-0.118D+00-0.874D-02 0.295D+00 0.827D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=3.72D-06 DE=-1.29D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.25993318226 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.25993318226 IErMin=13 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-05-0.748D-04 0.300D-04-0.468D-03-0.653D-03-0.546D-03 Coeff-Com: 0.389D-02 0.117D-01-0.430D-02-0.494D-01-0.680D-01 0.211D+00 Coeff-Com: 0.896D+00 Coeff: 0.255D-05-0.748D-04 0.300D-04-0.468D-03-0.653D-03-0.546D-03 Coeff: 0.389D-02 0.117D-01-0.430D-02-0.494D-01-0.680D-01 0.211D+00 Coeff: 0.896D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.80D-08 MaxDP=1.10D-06 DE=-1.61D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.25993318227 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.25993318227 IErMin=14 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 3.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-06 0.844D-04-0.130D-03-0.222D-03-0.369D-03-0.124D-02 Coeff-Com: 0.798D-03 0.643D-02 0.112D-01-0.198D-01-0.622D-01-0.189D-02 Coeff-Com: 0.372D+00 0.695D+00 Coeff: 0.531D-06 0.844D-04-0.130D-03-0.222D-03-0.369D-03-0.124D-02 Coeff: 0.798D-03 0.643D-02 0.112D-01-0.198D-01-0.622D-01-0.189D-02 Coeff: 0.372D+00 0.695D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.45D-07 DE=-6.37D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.25993318227 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.25993318227 IErMin=15 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 8.88D-14 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-06 0.490D-04-0.624D-04 0.138D-05-0.178D-04-0.397D-03 Coeff-Com: -0.459D-03 0.309D-03 0.516D-02 0.201D-02-0.129D-01-0.401D-01 Coeff-Com: -0.227D-01 0.288D+00 0.781D+00 Coeff: -0.222D-06 0.490D-04-0.624D-04 0.138D-05-0.178D-04-0.397D-03 Coeff: -0.459D-03 0.309D-03 0.516D-02 0.201D-02-0.129D-01-0.401D-01 Coeff: -0.227D-01 0.288D+00 0.781D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.58D-09 MaxDP=9.87D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.25993318 A.U. after 15 cycles Convg = 0.8578D-08 -V/T = 2.0036 KE= 3.854215582350D+03 PE=-1.166695121173D+04 EE= 2.722727277444D+03 Leave Link 502 at Sat Feb 6 19:33:55 2010, MaxMem= 33554432 cpu: 27.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:33:55 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:33:55 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:34:02 2010, MaxMem= 33554432 cpu: 7.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.05011212D+00 6.30146197D-01 2.66387450D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001314634 0.001024593 0.001303474 2 17 0.000819388 0.000351452 0.000131146 3 17 -0.000974879 0.000860116 0.000438315 4 17 -0.000096489 -0.000237208 0.000125195 5 6 -0.002721289 -0.000810600 -0.001991565 6 6 -0.002451909 0.002499167 -0.000134360 7 17 0.001114214 -0.000732537 0.001023628 8 1 0.000547534 -0.001669256 0.001068615 9 1 0.000957905 -0.001055672 -0.000702226 10 17 0.001490891 -0.000230056 -0.001262223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721289 RMS 0.001224818 Leave Link 716 at Sat Feb 6 19:34:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003205394 RMS 0.001002886 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10029D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -5.71D-04 DEPred=-7.35D-04 R= 7.77D-01 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.4000D+00 5.1369D-01 Trust test= 7.77D-01 RLast= 1.71D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01208 0.01611 0.02271 0.03134 0.03514 Eigenvalues --- 0.04764 0.06093 0.06519 0.07554 0.07785 Eigenvalues --- 0.09053 0.10859 0.11318 0.12146 0.13046 Eigenvalues --- 0.18031 0.21065 0.23150 0.26971 0.29834 Eigenvalues --- 0.29966 0.37198 0.37254 0.395331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.33198203D-04 EMin= 1.20803007D-02 Quartic linear search produced a step of -0.16899. Iteration 1 RMS(Cart)= 0.01473589 RMS(Int)= 0.00014623 Iteration 2 RMS(Cart)= 0.00013380 RMS(Int)= 0.00008690 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36054 -0.00044 -0.00232 -0.00052 -0.00284 4.35770 R2 4.36725 0.00103 0.00273 -0.00006 0.00267 4.36993 R3 4.24477 -0.00008 0.00215 -0.00427 -0.00212 4.24265 R4 3.60208 -0.00321 -0.00247 -0.01694 -0.01942 3.58265 R5 3.58041 0.00081 0.01242 0.00132 0.01377 3.59418 R6 2.67462 0.00182 0.00066 -0.00172 -0.00107 2.67356 R7 3.45454 0.00107 -0.00172 0.00651 0.00479 3.45934 R8 2.04094 -0.00026 0.00018 -0.00088 -0.00070 2.04024 R9 2.04140 -0.00071 0.00006 -0.00148 -0.00143 2.03997 R10 3.45543 0.00168 -0.00132 0.00670 0.00538 3.46080 A1 1.51350 0.00106 0.00234 0.00089 0.00325 1.51676 A2 1.57565 -0.00030 0.00212 -0.01360 -0.01151 1.56414 A3 2.73310 -0.00076 0.00131 -0.00272 -0.00143 2.73167 A4 2.75218 -0.00004 0.00118 -0.00031 0.00102 2.75320 A5 1.51927 -0.00129 -0.00081 -0.00733 -0.00819 1.51108 A6 1.50729 -0.00072 0.00192 -0.00036 0.00162 1.50892 A7 1.68003 0.00034 -0.00627 0.01809 0.01185 1.69188 A8 1.67433 0.00024 -0.00324 0.01310 0.00982 1.68415 A9 2.18716 -0.00182 0.00110 -0.01494 -0.01385 2.17330 A10 1.91407 -0.00017 -0.00693 -0.00052 -0.00761 1.90646 A11 2.13417 -0.00025 0.00157 0.00162 0.00329 2.13747 A12 2.04842 0.00070 -0.00141 0.01455 0.01311 2.06153 A13 1.90615 0.00046 0.00045 -0.00408 -0.00390 1.90225 A14 1.90892 0.00070 -0.00415 0.00324 -0.00082 1.90811 A15 2.18865 -0.00079 0.00351 -0.01602 -0.01250 2.17616 A16 2.04836 0.00051 -0.00064 0.01330 0.01264 2.06101 A17 2.13285 0.00123 0.00180 0.00371 0.00531 2.13816 A18 1.90202 -0.00029 0.00169 -0.00020 0.00127 1.90330 D1 1.44542 -0.00098 -0.01219 -0.00090 -0.01294 1.43248 D2 -0.87521 0.00056 -0.00541 0.02379 0.01838 -0.85683 D3 2.74958 -0.00079 -0.00889 -0.01438 -0.02320 2.72639 D4 0.42895 0.00075 -0.00211 0.01031 0.00813 0.43708 D5 -0.39426 -0.00044 -0.00341 -0.00705 -0.01040 -0.40467 D6 -2.71490 0.00109 0.00337 0.01764 0.02092 -2.69398 D7 0.85593 -0.00001 0.00772 -0.02067 -0.01288 0.84305 D8 -1.45286 0.00046 0.00632 -0.00651 -0.00018 -1.45304 D9 -0.40379 -0.00113 -0.00278 -0.02247 -0.02520 -0.42899 D10 -2.71258 -0.00065 -0.00419 -0.00831 -0.01250 -2.72508 D11 2.69603 -0.00025 0.00613 -0.02478 -0.01859 2.67745 D12 0.38725 0.00022 0.00473 -0.01062 -0.00589 0.38136 D13 -2.44151 -0.00178 -0.00270 -0.01843 -0.02129 -2.46279 D14 -0.00942 0.00033 0.00243 0.00772 0.01017 0.00074 D15 0.00073 -0.00017 -0.00165 -0.00065 -0.00237 -0.00164 D16 2.43281 0.00195 0.00348 0.02550 0.02908 2.46189 Item Value Threshold Converged? Maximum Force 0.003205 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.043759 0.001800 NO RMS Displacement 0.014754 0.001200 NO Predicted change in Energy=-1.921586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.940817 0.335915 0.009937 2 17 0 -1.196334 -1.955828 0.025426 3 17 0 -3.249459 0.467748 0.026781 4 17 0 1.288250 0.072044 -0.036694 5 6 0 -0.948692 2.091236 0.726220 6 6 0 -0.962711 2.104882 -0.688430 7 17 0 0.417932 2.819456 1.702509 8 1 0 -1.880020 2.259093 1.245925 9 1 0 -1.904535 2.281035 -1.185692 10 17 0 0.384944 2.851052 -1.678884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305995 0.000000 3 Cl 2.312465 3.176326 0.000000 4 Cl 2.245115 3.207690 4.555372 0.000000 5 C 1.895858 4.114750 2.901458 3.108550 0.000000 6 C 1.901957 4.129592 2.901888 3.102260 1.414785 7 Cl 3.298329 5.312419 4.667800 3.366089 1.830602 8 H 2.471515 4.441014 2.563317 4.057861 1.079649 9 H 2.478260 4.463111 2.562601 4.048915 2.145942 10 Cl 3.306913 5.339589 4.668867 3.351960 2.853143 6 7 8 9 10 6 C 0.000000 7 Cl 2.851908 0.000000 8 H 2.146384 2.408954 0.000000 9 H 1.079506 3.745057 2.431839 0.000000 10 Cl 1.831377 3.381701 3.746330 2.410368 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8892335 0.5257832 0.4596053 Leave Link 202 at Sat Feb 6 19:34:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.3760019916 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:34:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:03 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:34:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46487166098 Leave Link 401 at Sat Feb 6 19:34:05 2010, MaxMem= 33554432 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25980282795 DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25980282795 IErMin= 1 ErrMin= 1.89D-03 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 4.71D-04 BMatP= 4.71D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.117 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.29D-04 MaxDP=6.36D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26010876382 Delta-E= -0.000305935868 Rises=F Damp=F DIIS: error= 6.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26010876382 IErMin= 2 ErrMin= 6.94D-04 ErrMax= 6.94D-04 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 4.71D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.94D-03 Coeff-Com: 0.596D-01 0.940D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.591D-01 0.941D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=3.68D-03 DE=-3.06D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25987595682 Delta-E= 0.000232806996 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26010876382 IErMin= 2 ErrMin= 6.94D-04 ErrMax= 3.32D-03 EMaxC= 1.00D-01 BMatC= 4.69D-04 BMatP= 2.65D-05 IDIUse=3 WtCom= 1.48D-01 WtEn= 8.52D-01 Coeff-Com: 0.236D-02 0.817D+00 0.180D+00 Coeff-En: 0.000D+00 0.870D+00 0.130D+00 Coeff: 0.349D-03 0.862D+00 0.137D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.98D-03 DE= 2.33D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26011850666 Delta-E= -0.000242549834 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26011850666 IErMin= 4 ErrMin= 3.84D-04 ErrMax= 3.84D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: -0.733D-02 0.509D+00 0.481D-01 0.450D+00 Coeff-En: 0.000D+00 0.376D+00 0.000D+00 0.624D+00 Coeff: -0.730D-02 0.508D+00 0.479D-01 0.451D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=1.26D-03 DE=-2.43D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26013166586 Delta-E= -0.000013159206 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26013166586 IErMin= 5 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.311D-01 0.306D-02 0.999D-01 0.868D+00 Coeff: -0.197D-02 0.311D-01 0.306D-02 0.999D-01 0.868D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.37D-04 DE=-1.32D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26013193851 Delta-E= -0.000000272647 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26013193851 IErMin= 5 ErrMin= 2.91D-05 ErrMax= 5.44D-05 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03-0.317D-01-0.184D-01 0.214D-01 0.328D+00 0.701D+00 Coeff: -0.146D-03-0.317D-01-0.184D-01 0.214D-01 0.328D+00 0.701D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=9.83D-05 DE=-2.73D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26013210374 Delta-E= -0.000000165231 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26013210374 IErMin= 7 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-03-0.300D-01-0.150D-01-0.905D-02-0.664D-02 0.455D+00 Coeff-Com: 0.606D+00 Coeff: 0.460D-03-0.300D-01-0.150D-01-0.905D-02-0.664D-02 0.455D+00 Coeff: 0.606D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=3.86D-05 DE=-1.65D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26013214115 Delta-E= -0.000000037406 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26013214115 IErMin= 7 ErrMin= 1.10D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 8.92D-09 BMatP= 1.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.167D-03 0.582D-02-0.140D-01-0.817D-01-0.715D-01 Coeff-Com: 0.146D+00 0.102D+01 Coeff: 0.147D-03-0.167D-03 0.582D-02-0.140D-01-0.817D-01-0.715D-01 Coeff: 0.146D+00 0.102D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=3.45D-05 DE=-3.74D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26013215764 Delta-E= -0.000000016494 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26013215764 IErMin= 9 ErrMin= 3.33D-06 ErrMax= 3.33D-06 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 8.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-05 0.543D-02 0.484D-02-0.416D-02-0.420D-01-0.110D+00 Coeff-Com: -0.363D-01 0.501D+00 0.681D+00 Coeff: -0.995D-05 0.543D-02 0.484D-02-0.416D-02-0.420D-01-0.110D+00 Coeff: -0.363D-01 0.501D+00 0.681D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.49D-07 MaxDP=1.42D-05 DE=-1.65D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26013215999 Delta-E= -0.000000002346 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26013215999 IErMin=10 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-04 0.242D-02-0.934D-03 0.457D-02 0.100D-01-0.196D-01 Coeff-Com: -0.669D-01-0.151D+00 0.287D+00 0.935D+00 Coeff: -0.574D-04 0.242D-02-0.934D-03 0.457D-02 0.100D-01-0.196D-01 Coeff: -0.669D-01-0.151D+00 0.287D+00 0.935D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.18D-07 MaxDP=1.11D-05 DE=-2.35D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26013216097 Delta-E= -0.000000000984 Rises=F Damp=F DIIS: error= 9.78D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26013216097 IErMin=11 ErrMin= 9.78D-07 ErrMax= 9.78D-07 EMaxC= 1.00D-01 BMatC= 5.39D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04-0.371D-03-0.676D-03 0.121D-02 0.977D-02 0.140D-01 Coeff-Com: -0.569D-02-0.121D+00-0.536D-01 0.192D+00 0.964D+00 Coeff: -0.110D-04-0.371D-03-0.676D-03 0.121D-02 0.977D-02 0.140D-01 Coeff: -0.569D-02-0.121D+00-0.536D-01 0.192D+00 0.964D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=4.07D-06 DE=-9.84D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26013216109 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26013216109 IErMin=12 ErrMin= 4.09D-07 ErrMax= 4.09D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 5.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-05-0.802D-03-0.780D-04-0.486D-03 0.397D-02 0.121D-01 Coeff-Com: 0.106D-01-0.355D-01-0.933D-01-0.100D+00 0.560D+00 0.644D+00 Coeff: 0.569D-05-0.802D-03-0.780D-04-0.486D-03 0.397D-02 0.121D-01 Coeff: 0.106D-01-0.355D-01-0.933D-01-0.100D+00 0.560D+00 0.644D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.86D-08 MaxDP=1.35D-06 DE=-1.19D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26013216109 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26013216109 IErMin=13 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-05-0.101D-03 0.372D-04-0.213D-03-0.286D-03 0.783D-03 Coeff-Com: 0.222D-02 0.701D-02-0.126D-01-0.420D-01 0.118D-01 0.124D+00 Coeff-Com: 0.909D+00 Coeff: 0.234D-05-0.101D-03 0.372D-04-0.213D-03-0.286D-03 0.783D-03 Coeff: 0.222D-02 0.701D-02-0.126D-01-0.420D-01 0.118D-01 0.124D+00 Coeff: 0.909D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=2.88D-07 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26013216111 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26013216111 IErMin=14 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 6.94D-14 BMatP= 7.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-07 0.930D-04 0.302D-04-0.241D-04-0.807D-03-0.173D-02 Coeff-Com: -0.771D-03 0.904D-02 0.102D-01-0.350D-03-0.900D-01-0.515D-01 Coeff-Com: 0.390D+00 0.736D+00 Coeff: 0.195D-07 0.930D-04 0.302D-04-0.241D-04-0.807D-03-0.173D-02 Coeff: -0.771D-03 0.904D-02 0.102D-01-0.350D-03-0.900D-01-0.515D-01 Coeff: 0.390D+00 0.736D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=9.55D-08 DE=-1.91D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26013216 A.U. after 14 cycles Convg = 0.7922D-08 -V/T = 2.0036 KE= 3.854216571448D+03 PE=-1.166822907021D+04 EE= 2.723376364612D+03 Leave Link 502 at Sat Feb 6 19:34:31 2010, MaxMem= 33554432 cpu: 25.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:34:31 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:34:31 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:34:39 2010, MaxMem= 33554432 cpu: 7.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.04024878D+00 6.23230838D-01-4.26975046D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000697769 -0.000498756 -0.000576264 2 17 0.000007924 0.000161471 0.000127982 3 17 -0.001091146 0.000393596 -0.000131367 4 17 0.000354112 0.000642406 0.000002371 5 6 -0.001017458 0.000522804 0.000291936 6 6 -0.000949707 -0.000262137 0.000176044 7 17 0.000928295 -0.000016328 0.000360220 8 1 0.000328841 -0.000348733 0.000018601 9 1 0.000286489 -0.000492392 -0.000164330 10 17 0.000454880 -0.000101931 -0.000105194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091146 RMS 0.000490179 Leave Link 716 at Sat Feb 6 19:34:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001116449 RMS 0.000450096 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45010D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.99D-04 DEPred=-1.92D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 7.93D-02 DXNew= 2.4000D+00 2.3794D-01 Trust test= 1.04D+00 RLast= 7.93D-02 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01229 0.01640 0.02282 0.03044 0.03344 Eigenvalues --- 0.04765 0.05934 0.06694 0.07589 0.07946 Eigenvalues --- 0.09343 0.10783 0.11423 0.11669 0.13573 Eigenvalues --- 0.18631 0.21290 0.23196 0.26782 0.29044 Eigenvalues --- 0.30120 0.37130 0.37260 0.392381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.54729652D-05 EMin= 1.22932312D-02 Quartic linear search produced a step of 0.03715. Iteration 1 RMS(Cart)= 0.00600211 RMS(Int)= 0.00001998 Iteration 2 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35770 -0.00016 -0.00011 -0.00197 -0.00208 4.35562 R2 4.36993 0.00112 0.00010 0.01032 0.01041 4.38034 R3 4.24265 0.00027 -0.00008 0.00192 0.00184 4.24449 R4 3.58265 0.00005 -0.00072 0.00503 0.00431 3.58697 R5 3.59418 -0.00081 0.00051 -0.00300 -0.00249 3.59169 R6 2.67356 0.00053 -0.00004 0.00051 0.00047 2.67403 R7 3.45934 0.00088 0.00018 0.00265 0.00283 3.46217 R8 2.04024 -0.00033 -0.00003 -0.00108 -0.00110 2.03914 R9 2.03997 -0.00026 -0.00005 -0.00094 -0.00100 2.03897 R10 3.46080 0.00035 0.00020 0.00118 0.00138 3.46218 A1 1.51676 0.00041 0.00012 0.00222 0.00235 1.51910 A2 1.56414 0.00091 -0.00043 0.00125 0.00082 1.56496 A3 2.73167 -0.00019 -0.00005 -0.00085 -0.00091 2.73076 A4 2.75320 0.00000 0.00004 0.00185 0.00189 2.75510 A5 1.51108 -0.00021 -0.00030 0.00162 0.00132 1.51240 A6 1.50892 -0.00039 0.00006 -0.00253 -0.00247 1.50645 A7 1.69188 -0.00095 0.00044 -0.00366 -0.00323 1.68866 A8 1.68415 -0.00090 0.00036 -0.00175 -0.00138 1.68278 A9 2.17330 -0.00047 -0.00051 -0.00629 -0.00682 2.16649 A10 1.90646 0.00026 -0.00028 0.00022 -0.00007 1.90640 A11 2.13747 0.00001 0.00012 -0.00027 -0.00017 2.13729 A12 2.06153 0.00029 0.00049 0.00392 0.00440 2.06593 A13 1.90225 0.00013 -0.00014 0.00246 0.00228 1.90453 A14 1.90811 0.00009 -0.00003 -0.00169 -0.00173 1.90638 A15 2.17616 -0.00058 -0.00046 -0.00449 -0.00496 2.17120 A16 2.06101 0.00034 0.00047 0.00369 0.00417 2.06517 A17 2.13816 -0.00030 0.00020 -0.00116 -0.00098 2.13718 A18 1.90330 0.00020 0.00005 0.00065 0.00067 1.90397 D1 1.43248 -0.00016 -0.00048 -0.00376 -0.00423 1.42825 D2 -0.85683 -0.00019 0.00068 -0.00129 -0.00061 -0.85744 D3 2.72639 0.00052 -0.00086 0.00654 0.00568 2.73207 D4 0.43708 0.00049 0.00030 0.00901 0.00931 0.44638 D5 -0.40467 -0.00012 -0.00039 0.00248 0.00209 -0.40257 D6 -2.69398 -0.00014 0.00078 0.00494 0.00572 -2.68826 D7 0.84305 -0.00018 -0.00048 -0.00204 -0.00252 0.84054 D8 -1.45304 0.00001 -0.00001 0.00384 0.00383 -1.44920 D9 -0.42899 -0.00030 -0.00094 -0.00015 -0.00108 -0.43007 D10 -2.72508 -0.00012 -0.00046 0.00574 0.00527 -2.71981 D11 2.67745 0.00004 -0.00069 -0.00164 -0.00233 2.67512 D12 0.38136 0.00023 -0.00022 0.00424 0.00402 0.38538 D13 -2.46279 -0.00070 -0.00079 -0.01069 -0.01149 -2.47429 D14 0.00074 -0.00021 0.00038 -0.00508 -0.00470 -0.00396 D15 -0.00164 0.00006 -0.00009 0.00038 0.00030 -0.00134 D16 2.46189 0.00055 0.00108 0.00599 0.00709 2.46898 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.017150 0.001800 NO RMS Displacement 0.006007 0.001200 NO Predicted change in Energy=-2.800484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.941969 0.337101 0.009479 2 17 0 -1.192135 -1.954112 0.027026 3 17 0 -3.256155 0.469349 0.017706 4 17 0 1.288920 0.079997 -0.034700 5 6 0 -0.949978 2.094064 0.727778 6 6 0 -0.965820 2.105324 -0.687122 7 17 0 0.425506 2.812825 1.701441 8 1 0 -1.878414 2.259341 1.252250 9 1 0 -1.906259 2.277554 -1.187228 10 17 0 0.384862 2.845188 -1.679533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.304896 0.000000 3 Cl 2.317976 3.183304 0.000000 4 Cl 2.246090 3.208901 4.562022 0.000000 5 C 1.898140 4.115510 2.909012 3.106525 0.000000 6 C 1.900641 4.127984 2.901522 3.100235 1.415033 7 Cl 3.295745 5.305103 4.677763 3.350823 1.832101 8 H 2.473139 4.441322 2.574168 4.054354 1.079065 9 H 2.475343 4.459975 2.558063 4.045584 2.148346 10 Cl 3.302082 5.332218 4.667144 3.342017 2.853266 6 7 8 9 10 6 C 0.000000 7 Cl 2.853346 0.000000 8 H 2.148886 2.411672 0.000000 9 H 1.078978 3.750740 2.439705 0.000000 10 Cl 1.832108 3.381373 3.749798 2.411184 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8884562 0.5264938 0.4599249 Leave Link 202 at Sat Feb 6 19:34:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.3819342303 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:34:39 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:40 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:34:40 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:34:40 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26011702845 DIIS: error= 5.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26011702845 IErMin= 1 ErrMin= 5.09D-04 ErrMax= 5.09D-04 EMaxC= 1.00D-01 BMatC= 6.77D-05 BMatP= 6.77D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=1.87D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26015641942 Delta-E= -0.000039390971 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26015641942 IErMin= 2 ErrMin= 2.95D-04 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 6.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: 0.667D-01 0.933D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.665D-01 0.933D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.40D-05 MaxDP=1.31D-03 DE=-3.94D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26009074278 Delta-E= 0.000065676648 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26015641942 IErMin= 2 ErrMin= 2.95D-04 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 4.65D-06 IDIUse=3 WtCom= 1.93D-01 WtEn= 8.07D-01 Coeff-Com: 0.468D-03 0.845D+00 0.155D+00 Coeff-En: 0.000D+00 0.893D+00 0.107D+00 Coeff: 0.903D-04 0.884D+00 0.116D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.09D-05 MaxDP=7.60D-04 DE= 6.57D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26015483081 Delta-E= -0.000064088030 Rises=F Damp=F DIIS: error= 4.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26015641942 IErMin= 2 ErrMin= 2.95D-04 ErrMax= 4.34D-04 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 4.65D-06 IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 Coeff-Com: -0.586D-02 0.483D+00-0.642D-01 0.587D+00 Coeff-En: 0.000D+00 0.562D+00 0.000D+00 0.438D+00 Coeff: -0.190D-02 0.536D+00-0.208D-01 0.486D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=4.10D-04 DE=-6.41D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26016009371 Delta-E= -0.000005262908 Rises=F Damp=F DIIS: error= 8.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26016009371 IErMin= 5 ErrMin= 8.85D-05 ErrMax= 8.85D-05 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 4.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.215D-01 0.729D-01-0.851D-01 0.992D+00 Coeff: -0.181D-02 0.215D-01 0.729D-01-0.851D-01 0.992D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=5.83D-05 DE=-5.26D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26016029067 Delta-E= -0.000000196955 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26016029067 IErMin= 6 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 2.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04-0.489D-01 0.466D-01-0.116D+00 0.401D+00 0.717D+00 Coeff: 0.101D-04-0.489D-01 0.466D-01-0.116D+00 0.401D+00 0.717D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=3.23D-05 DE=-1.97D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26016031955 Delta-E= -0.000000028887 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26016031955 IErMin= 7 ErrMin= 8.04D-06 ErrMax= 8.04D-06 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-03-0.293D-01-0.240D-02-0.238D-01-0.142D+00 0.313D+00 Coeff-Com: 0.885D+00 Coeff: 0.560D-03-0.293D-01-0.240D-02-0.238D-01-0.142D+00 0.313D+00 Coeff: 0.885D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.25D-05 DE=-2.89D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26016033046 Delta-E= -0.000000010903 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26016033046 IErMin= 8 ErrMin= 4.83D-06 ErrMax= 4.83D-06 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-04 0.948D-02-0.199D-01 0.385D-01-0.143D+00-0.173D+00 Coeff-Com: 0.137D+00 0.115D+01 Coeff: 0.674D-04 0.948D-02-0.199D-01 0.385D-01-0.143D+00-0.173D+00 Coeff: 0.137D+00 0.115D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.51D-05 DE=-1.09D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26016033418 Delta-E= -0.000000003725 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26016033418 IErMin= 9 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-04 0.780D-02-0.750D-02 0.189D-01-0.494D-01-0.112D+00 Coeff-Com: -0.278D-01 0.489D+00 0.680D+00 Coeff: -0.323D-04 0.780D-02-0.750D-02 0.189D-01-0.494D-01-0.112D+00 Coeff: -0.278D-01 0.489D+00 0.680D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=4.58D-06 DE=-3.73D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26016033450 Delta-E= -0.000000000316 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26016033450 IErMin=10 ErrMin= 5.70D-07 ErrMax= 5.70D-07 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-04 0.210D-02 0.117D-02 0.612D-03 0.853D-02-0.216D-01 Coeff-Com: -0.517D-01-0.183D-01 0.403D+00 0.677D+00 Coeff: -0.408D-04 0.210D-02 0.117D-02 0.612D-03 0.853D-02-0.216D-01 Coeff: -0.517D-01-0.183D-01 0.403D+00 0.677D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=2.26D-06 DE=-3.16D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26016033456 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 4.40D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26016033456 IErMin=11 ErrMin= 4.40D-07 ErrMax= 4.40D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 3.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-05-0.683D-03 0.171D-02-0.318D-02 0.139D-01 0.113D-01 Coeff-Com: -0.165D-01-0.102D+00 0.472D-01 0.282D+00 0.766D+00 Coeff: -0.977D-05-0.683D-03 0.171D-02-0.318D-02 0.139D-01 0.113D-01 Coeff: -0.165D-01-0.102D+00 0.472D-01 0.282D+00 0.766D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=6.42D-07 DE=-6.46D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26016033457 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26016033457 IErMin=12 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-05-0.850D-03 0.592D-03-0.181D-02 0.593D-02 0.116D-01 Coeff-Com: 0.329D-02-0.558D-01-0.672D-01 0.387D-02 0.457D+00 0.643D+00 Coeff: 0.349D-05-0.850D-03 0.592D-03-0.181D-02 0.593D-02 0.116D-01 Coeff: 0.329D-02-0.558D-01-0.672D-01 0.387D-02 0.457D+00 0.643D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=3.29D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26016033456 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26016033457 IErMin=13 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 6.39D-14 BMatP= 2.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-05-0.273D-03 0.680D-04-0.418D-03 0.100D-02 0.311D-02 Coeff-Com: 0.284D-02-0.106D-01-0.303D-01-0.262D-01 0.100D+00 0.272D+00 Coeff-Com: 0.688D+00 Coeff: 0.232D-05-0.273D-03 0.680D-04-0.418D-03 0.100D-02 0.311D-02 Coeff: 0.284D-02-0.106D-01-0.303D-01-0.262D-01 0.100D+00 0.272D+00 Coeff: 0.688D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=7.79D-08 DE= 1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26016033 A.U. after 13 cycles Convg = 0.6052D-08 -V/T = 2.0036 KE= 3.854209511913D+03 PE=-1.166824388979D+04 EE= 2.723392283312D+03 Leave Link 502 at Sat Feb 6 19:35:04 2010, MaxMem= 33554432 cpu: 23.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:35:04 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:35:04 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:35:14 2010, MaxMem= 33554432 cpu: 9.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.04549397D+00 6.20299197D-01 2.48899357D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000295484 -0.000252172 -0.000161150 2 17 -0.000120634 0.000215578 0.000126966 3 17 -0.000107779 0.000316425 0.000031842 4 17 0.000079872 0.000216269 -0.000066092 5 6 -0.000208007 -0.000513361 -0.000223531 6 6 -0.000135921 -0.000214514 0.000248909 7 17 0.000138043 0.000222537 0.000145911 8 1 -0.000089319 -0.000084906 0.000048547 9 1 -0.000031679 -0.000078723 -0.000037817 10 17 0.000179939 0.000172866 -0.000113587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513361 RMS 0.000191374 Leave Link 716 at Sat Feb 6 19:35:14 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000471128 RMS 0.000193029 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19303D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.82D-05 DEPred=-2.80D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 2.74D-02 DXNew= 2.4000D+00 8.2250D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01159 0.01695 0.02274 0.03222 0.03535 Eigenvalues --- 0.04803 0.05744 0.06818 0.07487 0.08159 Eigenvalues --- 0.09537 0.10994 0.11287 0.12069 0.13543 Eigenvalues --- 0.18605 0.21829 0.22488 0.25428 0.27947 Eigenvalues --- 0.30100 0.37236 0.37295 0.391191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.28119817D-06. DIIS coeffs: 1.00566 -0.00566 Iteration 1 RMS(Cart)= 0.00336738 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35562 -0.00020 -0.00001 -0.00193 -0.00194 4.35368 R2 4.38034 0.00013 0.00006 0.00387 0.00393 4.38427 R3 4.24449 0.00005 0.00001 0.00097 0.00098 4.24547 R4 3.58697 -0.00033 0.00002 -0.00511 -0.00509 3.58188 R5 3.59169 -0.00021 -0.00001 -0.00265 -0.00267 3.58903 R6 2.67403 0.00004 0.00000 -0.00019 -0.00019 2.67383 R7 3.46217 0.00027 0.00002 0.00183 0.00185 3.46401 R8 2.03914 0.00008 -0.00001 0.00004 0.00003 2.03917 R9 2.03897 0.00003 -0.00001 -0.00010 -0.00010 2.03887 R10 3.46218 0.00027 0.00001 0.00155 0.00156 3.46374 A1 1.51910 0.00041 0.00001 0.00099 0.00100 1.52010 A2 1.56496 0.00030 0.00000 0.00221 0.00221 1.56718 A3 2.73076 -0.00026 -0.00001 -0.00229 -0.00229 2.72847 A4 2.75510 0.00016 0.00001 0.00046 0.00046 2.75555 A5 1.51240 -0.00047 0.00001 -0.00292 -0.00291 1.50949 A6 1.50645 -0.00036 -0.00001 -0.00235 -0.00236 1.50408 A7 1.68866 -0.00017 -0.00002 0.00070 0.00068 1.68934 A8 1.68278 -0.00030 -0.00001 -0.00129 -0.00130 1.68148 A9 2.16649 0.00025 -0.00004 0.00171 0.00167 2.16816 A10 1.90640 -0.00019 0.00000 -0.00115 -0.00115 1.90525 A11 2.13729 -0.00005 0.00000 -0.00027 -0.00028 2.13702 A12 2.06593 0.00004 0.00002 0.00059 0.00062 2.06655 A13 1.90453 -0.00002 0.00001 -0.00075 -0.00073 1.90379 A14 1.90638 -0.00020 -0.00001 -0.00063 -0.00064 1.90574 A15 2.17120 0.00024 -0.00003 0.00158 0.00155 2.17275 A16 2.06517 -0.00016 0.00002 0.00112 0.00114 2.06632 A17 2.13718 0.00016 -0.00001 -0.00045 -0.00045 2.13674 A18 1.90397 -0.00001 0.00000 -0.00038 -0.00038 1.90359 D1 1.42825 0.00003 -0.00002 0.00351 0.00348 1.43173 D2 -0.85744 0.00003 0.00000 0.00429 0.00428 -0.85316 D3 2.73207 0.00013 0.00003 0.00066 0.00070 2.73276 D4 0.44638 0.00013 0.00005 0.00144 0.00150 0.44788 D5 -0.40257 -0.00017 0.00001 -0.00226 -0.00224 -0.40482 D6 -2.68826 -0.00016 0.00003 -0.00147 -0.00144 -2.68970 D7 0.84054 -0.00013 -0.00001 -0.00669 -0.00670 0.83383 D8 -1.44920 -0.00013 0.00002 -0.00698 -0.00696 -1.45617 D9 -0.43007 -0.00018 -0.00001 -0.00296 -0.00297 -0.43303 D10 -2.71981 -0.00018 0.00003 -0.00326 -0.00323 -2.72303 D11 2.67512 0.00005 -0.00001 -0.00356 -0.00357 2.67155 D12 0.38538 0.00005 0.00002 -0.00386 -0.00383 0.38155 D13 -2.47429 0.00008 -0.00007 0.00062 0.00055 -2.47374 D14 -0.00396 0.00007 -0.00003 0.00100 0.00097 -0.00299 D15 -0.00134 0.00001 0.00000 -0.00036 -0.00036 -0.00170 D16 2.46898 0.00000 0.00004 0.00002 0.00006 2.46904 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.010647 0.001800 NO RMS Displacement 0.003368 0.001200 NO Predicted change in Energy=-6.499919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.940912 0.337216 0.009620 2 17 0 -1.193997 -1.952614 0.030572 3 17 0 -3.256855 0.474983 0.018276 4 17 0 1.290610 0.081943 -0.039198 5 6 0 -0.950220 2.091447 0.727473 6 6 0 -0.965269 2.103780 -0.687326 7 17 0 0.423679 2.813739 1.702597 8 1 0 -1.878957 2.254547 1.252131 9 1 0 -1.905184 2.274229 -1.188907 10 17 0 0.385663 2.847361 -1.678141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.303868 0.000000 3 Cl 2.320054 3.185712 0.000000 4 Cl 2.246606 3.212097 4.564781 0.000000 5 C 1.895449 4.110903 2.904562 3.105996 0.000000 6 C 1.899231 4.125776 2.898659 3.097884 1.414932 7 Cl 3.295671 5.303835 4.674725 3.353823 1.833078 8 H 2.469802 4.434137 2.566681 4.053874 1.079083 9 H 2.473522 4.456357 2.553740 4.042406 2.148924 10 Cl 3.302904 5.334303 4.666257 3.339551 2.853589 6 7 8 9 10 6 C 0.000000 7 Cl 2.853936 0.000000 8 H 2.149197 2.412001 0.000000 9 H 1.078924 3.751729 2.441258 0.000000 10 Cl 1.832934 3.381120 3.750524 2.411600 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8879325 0.5266729 0.4599115 Leave Link 202 at Sat Feb 6 19:35:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.3903831026 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:35:14 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:15 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:35:15 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:35:15 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26015588002 DIIS: error= 1.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26015588002 IErMin= 1 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.62D-05 MaxDP=1.14D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26016626110 Delta-E= -0.000010381074 Rises=F Damp=F DIIS: error= 6.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26016626110 IErMin= 2 ErrMin= 6.54D-05 ErrMax= 6.54D-05 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01 0.987D+00 Coeff: 0.125D-01 0.987D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.93D-04 DE=-1.04D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26016402321 Delta-E= 0.000002237886 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26016626110 IErMin= 2 ErrMin= 6.54D-05 ErrMax= 3.28D-04 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 3.22D-07 IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01 Coeff-Com: -0.546D-02 0.816D+00 0.190D+00 Coeff-En: 0.000D+00 0.845D+00 0.155D+00 Coeff: -0.194D-02 0.835D+00 0.167D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.22D-04 DE= 2.24D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26016648984 Delta-E= -0.000002466630 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26016648984 IErMin= 4 ErrMin= 5.07D-05 ErrMax= 5.07D-05 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 3.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-02 0.464D+00 0.146D+00 0.397D+00 Coeff: -0.738D-02 0.464D+00 0.146D+00 0.397D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=9.32D-05 DE=-2.47D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26016666849 Delta-E= -0.000000178654 Rises=F Damp=F DIIS: error= 7.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26016666849 IErMin= 5 ErrMin= 7.65D-06 ErrMax= 7.65D-06 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.425D-01 0.414D-01 0.884D-01 0.829D+00 Coeff: -0.147D-02 0.425D-01 0.414D-01 0.884D-01 0.829D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=3.63D-05 DE=-1.79D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26016667631 Delta-E= -0.000000007817 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26016667631 IErMin= 6 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.507D-01-0.113D-02-0.662D-02 0.509D+00 0.549D+00 Coeff: 0.301D-03-0.507D-01-0.113D-02-0.662D-02 0.509D+00 0.549D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.12D-07 MaxDP=1.55D-05 DE=-7.82D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26016667981 Delta-E= -0.000000003493 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26016667981 IErMin= 7 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.148D-01-0.111D-01-0.353D-02-0.146D-01 0.102D+00 Coeff-Com: 0.942D+00 Coeff: 0.211D-03-0.148D-01-0.111D-01-0.353D-02-0.146D-01 0.102D+00 Coeff: 0.942D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=8.58D-06 DE=-3.49D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26016668090 Delta-E= -0.000000001092 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26016668090 IErMin= 8 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 3.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-04 0.933D-02-0.519D-02-0.318D-02-0.210D+00-0.155D+00 Coeff-Com: 0.625D+00 0.739D+00 Coeff: 0.617D-04 0.933D-02-0.519D-02-0.318D-02-0.210D+00-0.155D+00 Coeff: 0.625D+00 0.739D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=6.88D-06 DE=-1.09D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26016668135 Delta-E= -0.000000000457 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26016668135 IErMin= 9 ErrMin= 8.15D-07 ErrMax= 8.15D-07 EMaxC= 1.00D-01 BMatC= 5.14D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-04 0.914D-02 0.182D-02-0.339D-02-0.109D+00-0.112D+00 Coeff-Com: 0.938D-01 0.350D+00 0.769D+00 Coeff: -0.338D-04 0.914D-02 0.182D-02-0.339D-02-0.109D+00-0.112D+00 Coeff: 0.938D-01 0.350D+00 0.769D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=3.39D-06 DE=-4.57D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26016668147 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26016668147 IErMin=10 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 4.29D-12 BMatP= 5.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-04 0.314D-02 0.182D-02-0.648D-03-0.153D-01-0.268D-01 Coeff-Com: -0.819D-01 0.173D-01 0.406D+00 0.696D+00 Coeff: -0.324D-04 0.314D-02 0.182D-02-0.648D-03-0.153D-01-0.268D-01 Coeff: -0.819D-01 0.173D-01 0.406D+00 0.696D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.76D-08 MaxDP=1.24D-06 DE=-1.20D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26016668149 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26016668149 IErMin=11 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 4.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-05-0.663D-03 0.396D-04 0.860D-03 0.159D-01 0.129D-01 Coeff-Com: -0.570D-01-0.543D-01 0.164D-01 0.272D+00 0.794D+00 Coeff: -0.371D-05-0.663D-03 0.396D-04 0.860D-03 0.159D-01 0.129D-01 Coeff: -0.570D-01-0.543D-01 0.164D-01 0.272D+00 0.794D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=3.33D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26016668149 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.72D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3868.26016668149 IErMin=12 ErrMin= 3.72D-08 ErrMax= 3.72D-08 EMaxC= 1.00D-01 BMatC= 8.61D-14 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-05-0.484D-03-0.123D-03 0.116D-03 0.500D-02 0.561D-02 Coeff-Com: -0.496D-02-0.993D-02-0.427D-01-0.203D-01 0.215D+00 0.853D+00 Coeff: 0.220D-05-0.484D-03-0.123D-03 0.116D-03 0.500D-02 0.561D-02 Coeff: -0.496D-02-0.993D-02-0.427D-01-0.203D-01 0.215D+00 0.853D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.45D-09 MaxDP=6.67D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26016668 A.U. after 12 cycles Convg = 0.6449D-08 -V/T = 2.0036 KE= 3.854209400579D+03 PE=-1.166824878061D+04 EE= 2.723388830252D+03 Leave Link 502 at Sat Feb 6 19:35:37 2010, MaxMem= 33554432 cpu: 22.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:35:37 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:35:37 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:35:46 2010, MaxMem= 33554432 cpu: 8.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.04633734D+00 6.08355222D-01 8.05249590D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000330479 -0.000829235 -0.000288675 2 17 -0.000108505 0.000121861 0.000144151 3 17 -0.000020282 -0.000033535 -0.000021657 4 17 -0.000111025 0.000103356 -0.000022621 5 6 -0.000080412 0.000199700 0.000298963 6 6 0.000051148 0.000210296 -0.000119546 7 17 -0.000001645 0.000041976 -0.000017263 8 1 -0.000011577 0.000068997 0.000025040 9 1 -0.000029364 0.000051615 -0.000012011 10 17 -0.000018817 0.000064969 0.000013620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829235 RMS 0.000197145 Leave Link 716 at Sat Feb 6 19:35:46 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000364002 RMS 0.000104981 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10498D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.35D-06 DEPred=-6.50D-06 R= 9.76D-01 SS= 1.41D+00 RLast= 1.67D-02 DXNew= 2.4000D+00 5.0010D-02 Trust test= 9.76D-01 RLast= 1.67D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01009 0.01676 0.02223 0.03226 0.03400 Eigenvalues --- 0.04808 0.06205 0.06705 0.07391 0.08109 Eigenvalues --- 0.09409 0.11028 0.11841 0.12248 0.14654 Eigenvalues --- 0.18234 0.20854 0.23373 0.27765 0.28243 Eigenvalues --- 0.30132 0.37238 0.37302 0.389651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.27660009D-06. DIIS coeffs: 0.97422 0.07724 -0.05147 Iteration 1 RMS(Cart)= 0.00169173 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35368 -0.00011 -0.00006 -0.00179 -0.00184 4.35184 R2 4.38427 0.00002 0.00043 0.00090 0.00134 4.38560 R3 4.24547 -0.00013 0.00007 -0.00124 -0.00117 4.24430 R4 3.58188 0.00036 0.00035 0.00148 0.00184 3.58372 R5 3.58903 0.00031 -0.00006 0.00229 0.00223 3.59126 R6 2.67383 0.00009 0.00003 -0.00001 0.00002 2.67386 R7 3.46401 0.00001 0.00010 0.00033 0.00043 3.46444 R8 2.03917 0.00003 -0.00006 0.00007 0.00001 2.03918 R9 2.03887 0.00004 -0.00005 0.00002 -0.00003 2.03884 R10 3.46374 0.00001 0.00003 0.00031 0.00035 3.46409 A1 1.52010 -0.00004 0.00009 -0.00021 -0.00011 1.51999 A2 1.56718 0.00011 -0.00002 0.00172 0.00171 1.56888 A3 2.72847 -0.00019 0.00001 -0.00170 -0.00168 2.72680 A4 2.75555 0.00023 0.00009 0.00141 0.00149 2.75704 A5 1.50949 0.00001 0.00014 -0.00073 -0.00058 1.50890 A6 1.50408 0.00006 -0.00007 -0.00107 -0.00114 1.50294 A7 1.68934 -0.00005 -0.00018 0.00024 0.00006 1.68940 A8 1.68148 -0.00014 -0.00004 -0.00112 -0.00116 1.68031 A9 2.16816 0.00002 -0.00039 -0.00008 -0.00047 2.16768 A10 1.90525 0.00004 0.00003 -0.00010 -0.00007 1.90517 A11 2.13702 -0.00010 0.00000 -0.00048 -0.00049 2.13653 A12 2.06655 0.00009 0.00021 0.00028 0.00050 2.06704 A13 1.90379 -0.00002 0.00014 0.00004 0.00017 1.90397 A14 1.90574 0.00000 -0.00007 -0.00005 -0.00012 1.90562 A15 2.17275 0.00004 -0.00030 0.00012 -0.00018 2.17257 A16 2.06632 -0.00008 0.00019 0.00015 0.00034 2.06665 A17 2.13674 0.00004 -0.00004 -0.00038 -0.00041 2.13632 A18 1.90359 -0.00002 0.00004 0.00017 0.00022 1.90380 D1 1.43173 -0.00001 -0.00031 0.00219 0.00188 1.43360 D2 -0.85316 -0.00005 -0.00014 0.00233 0.00218 -0.85098 D3 2.73276 0.00005 0.00027 0.00108 0.00136 2.73412 D4 0.44788 0.00001 0.00044 0.00122 0.00166 0.44954 D5 -0.40482 -0.00003 0.00017 -0.00161 -0.00145 -0.40627 D6 -2.68970 -0.00006 0.00033 -0.00147 -0.00114 -2.69084 D7 0.83383 -0.00011 0.00004 -0.00465 -0.00461 0.82922 D8 -1.45617 -0.00013 0.00038 -0.00499 -0.00462 -1.46079 D9 -0.43303 0.00004 0.00002 -0.00008 -0.00006 -0.43309 D10 -2.72303 0.00002 0.00035 -0.00042 -0.00007 -2.72310 D11 2.67155 0.00002 -0.00003 -0.00167 -0.00170 2.66985 D12 0.38155 0.00000 0.00031 -0.00201 -0.00170 0.37984 D13 -2.47374 0.00008 -0.00061 0.00008 -0.00053 -2.47426 D14 -0.00299 -0.00002 -0.00027 0.00007 -0.00020 -0.00319 D15 -0.00170 0.00002 0.00002 -0.00017 -0.00014 -0.00185 D16 2.46904 -0.00008 0.00036 -0.00018 0.00018 2.46922 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.006548 0.001800 NO RMS Displacement 0.001691 0.001200 NO Predicted change in Energy=-1.995535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:46 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.940409 0.336052 0.009612 2 17 0 -1.195005 -1.952593 0.034037 3 17 0 -3.256985 0.475227 0.016079 4 17 0 1.290669 0.082980 -0.042424 5 6 0 -0.950470 2.091240 0.727684 6 6 0 -0.965224 2.103962 -0.687125 7 17 0 0.423802 2.813608 1.702655 8 1 0 -1.879130 2.253772 1.252663 9 1 0 -1.904943 2.274013 -1.189173 10 17 0 0.386254 2.848372 -1.676912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.302892 0.000000 3 Cl 2.320762 3.185341 0.000000 4 Cl 2.245988 3.213718 4.564914 0.000000 5 C 1.896422 4.110174 2.904805 3.106265 0.000000 6 C 1.900412 4.126562 2.898179 3.096621 1.414943 7 Cl 3.296324 5.302970 4.675549 3.354562 1.833305 8 H 2.470632 4.432447 2.567264 4.054284 1.079087 9 H 2.474490 4.456955 2.552700 4.040742 2.149131 10 Cl 3.303959 5.336384 4.665965 3.337201 2.853448 6 7 8 9 10 6 C 0.000000 7 Cl 2.853776 0.000000 8 H 2.149522 2.412344 0.000000 9 H 1.078908 3.751918 2.442056 0.000000 10 Cl 1.833117 3.379955 3.750723 2.411921 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8882780 0.5265592 0.4598151 Leave Link 202 at Sat Feb 6 19:35:46 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.3480318716 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:35:46 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:46 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:35:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:35:47 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26016672470 DIIS: error= 1.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26016672470 IErMin= 1 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 5.44D-06 BMatP= 5.44D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=8.23D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26016870747 Delta-E= -0.000001982771 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26016870747 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 5.44D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.182D+00 0.818D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.182D+00 0.818D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=7.52D-04 DE=-1.98D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26015842424 Delta-E= 0.000010283229 Rises=F Damp=F DIIS: error= 6.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26016870747 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 6.90D-04 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 1.09D-06 IDIUse=3 WtCom= 2.76D-01 WtEn= 7.24D-01 Coeff-Com: 0.127D-01 0.807D+00 0.180D+00 Coeff-En: 0.000D+00 0.863D+00 0.137D+00 Coeff: 0.350D-02 0.848D+00 0.149D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=3.37D-04 DE= 1.03D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26016879672 Delta-E= -0.000010372479 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26016879672 IErMin= 4 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 9.27D-07 BMatP= 1.09D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.636D-02 0.546D+00 0.392D-01 0.421D+00 Coeff-En: 0.000D+00 0.479D+00 0.000D+00 0.521D+00 Coeff: -0.635D-02 0.546D+00 0.391D-01 0.421D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=2.44D-04 DE=-1.04D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26016946315 Delta-E= -0.000000666430 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26016946315 IErMin= 5 ErrMin= 5.83D-06 ErrMax= 5.83D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 9.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.987D-01-0.480D-02 0.106D+00 0.802D+00 Coeff: -0.198D-02 0.987D-01-0.480D-02 0.106D+00 0.802D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=1.14D-05 DE=-6.66D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26016946550 Delta-E= -0.000000002354 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26016946550 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.454D-01-0.873D-02-0.198D-01 0.433D+00 0.641D+00 Coeff: 0.101D-03-0.454D-01-0.873D-02-0.198D-01 0.433D+00 0.641D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=7.24D-06 DE=-2.35D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26016946625 Delta-E= -0.000000000750 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26016946625 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.268D-01-0.134D-02-0.189D-01 0.998D-01 0.235D+00 Coeff-Com: 0.712D+00 Coeff: 0.207D-03-0.268D-01-0.134D-02-0.189D-01 0.998D-01 0.235D+00 Coeff: 0.712D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.82D-06 DE=-7.50D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26016946636 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26016946636 IErMin= 8 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 9.84D-12 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.781D-04-0.274D-02 0.153D-02-0.489D-02-0.408D-01-0.211D-01 Coeff-Com: 0.354D+00 0.714D+00 Coeff: 0.781D-04-0.274D-02 0.153D-02-0.489D-02-0.408D-01-0.211D-01 Coeff: 0.354D+00 0.714D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=1.06D-06 DE=-1.08D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26016946638 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26016946638 IErMin= 9 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 9.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-04 0.534D-02 0.489D-03 0.314D-02-0.340D-01-0.585D-01 Coeff-Com: -0.768D-01 0.203D+00 0.958D+00 Coeff: -0.285D-04 0.534D-02 0.489D-03 0.314D-02-0.340D-01-0.585D-01 Coeff: -0.768D-01 0.203D+00 0.958D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=9.84D-07 DE=-2.27D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26016946640 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26016946640 IErMin=10 ErrMin= 7.95D-08 ErrMax= 7.95D-08 EMaxC= 1.00D-01 BMatC= 4.55D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04 0.255D-02 0.786D-04 0.188D-02-0.882D-02-0.215D-01 Coeff-Com: -0.771D-01-0.136D-01 0.400D+00 0.717D+00 Coeff: -0.216D-04 0.255D-02 0.786D-04 0.188D-02-0.882D-02-0.215D-01 Coeff: -0.771D-01-0.136D-01 0.400D+00 0.717D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=3.87D-07 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26016946638 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 4.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3868.26016946640 IErMin=11 ErrMin= 4.85D-08 ErrMax= 4.85D-08 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 4.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-05-0.128D-02-0.175D-03-0.535D-03 0.119D-01 0.175D-01 Coeff-Com: -0.368D-03-0.107D+00-0.248D+00 0.385D+00 0.942D+00 Coeff: 0.326D-05-0.128D-02-0.175D-03-0.535D-03 0.119D-01 0.175D-01 Coeff: -0.368D-03-0.107D+00-0.248D+00 0.385D+00 0.942D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=3.78D-07 DE= 2.55D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26016946641 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26016946641 IErMin=12 ErrMin= 4.07D-08 ErrMax= 4.07D-08 EMaxC= 1.00D-01 BMatC= 8.50D-14 BMatP= 1.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-05-0.750D-03-0.121D-03-0.390D-03 0.432D-02 0.793D-02 Coeff-Com: 0.125D-01-0.224D-01-0.129D+00-0.317D-01 0.266D+00 0.893D+00 Coeff: 0.415D-05-0.750D-03-0.121D-03-0.390D-03 0.432D-02 0.793D-02 Coeff: 0.125D-01-0.224D-01-0.129D+00-0.317D-01 0.266D+00 0.893D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=1.24D-07 DE=-3.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26016947 A.U. after 12 cycles Convg = 0.5804D-08 -V/T = 2.0036 KE= 3.854208219479D+03 PE=-1.166816631070D+04 EE= 2.723349889882D+03 Leave Link 502 at Sat Feb 6 19:36:10 2010, MaxMem= 33554432 cpu: 23.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:36:10 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:36:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:36:18 2010, MaxMem= 33554432 cpu: 7.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.04762204D+00 6.06635057D-01 1.65199526D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000101293 -0.000171376 -0.000282979 2 17 -0.000041703 0.000025110 0.000161334 3 17 0.000041918 -0.000057807 -0.000023601 4 17 -0.000037381 -0.000020601 -0.000011270 5 6 0.000014158 0.000008905 0.000183463 6 6 0.000130146 0.000050982 -0.000023524 7 17 -0.000069594 0.000002180 -0.000026840 8 1 -0.000011179 0.000052656 0.000010352 9 1 -0.000029428 0.000044584 -0.000006969 10 17 -0.000098231 0.000065368 0.000020033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282979 RMS 0.000088607 Leave Link 716 at Sat Feb 6 19:36:18 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000227583 RMS 0.000078223 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .78223D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.78D-06 DEPred=-2.00D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 9.61D-03 DXNew= 2.4000D+00 2.8825D-02 Trust test= 1.40D+00 RLast= 9.61D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00675 0.01673 0.02061 0.03203 0.03567 Eigenvalues --- 0.04870 0.05364 0.06255 0.07061 0.08267 Eigenvalues --- 0.10663 0.11195 0.11657 0.12341 0.14230 Eigenvalues --- 0.17954 0.20495 0.23315 0.27400 0.30021 Eigenvalues --- 0.33483 0.37207 0.37290 0.387651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.71801011D-07. DIIS coeffs: 1.88290 -0.76883 -0.14587 0.03180 Iteration 1 RMS(Cart)= 0.00417009 RMS(Int)= 0.00001967 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00001361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001361 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35184 -0.00002 -0.00178 -0.00051 -0.00230 4.34954 R2 4.38560 -0.00004 0.00130 0.00078 0.00208 4.38769 R3 4.24430 -0.00004 -0.00098 -0.00047 -0.00145 4.24285 R4 3.58372 0.00010 0.00091 -0.00058 0.00033 3.58404 R5 3.59126 0.00014 0.00175 0.00044 0.00219 3.59345 R6 2.67386 0.00005 -0.00002 0.00027 0.00025 2.67411 R7 3.46444 -0.00006 0.00050 0.00030 0.00080 3.46525 R8 2.03918 0.00002 0.00005 -0.00004 0.00001 2.03919 R9 2.03884 0.00003 -0.00001 0.00000 -0.00001 2.03883 R10 3.46409 -0.00005 0.00044 0.00020 0.00064 3.46473 A1 1.51999 -0.00006 -0.00006 -0.00064 -0.00068 1.51931 A2 1.56888 -0.00005 0.00173 0.00063 0.00236 1.57125 A3 2.72680 -0.00022 -0.00171 -0.00312 -0.00480 2.72199 A4 2.75704 0.00023 0.00131 0.00231 0.00358 2.76062 A5 1.50890 0.00002 -0.00089 0.00049 -0.00040 1.50850 A6 1.50294 0.00006 -0.00120 -0.00141 -0.00259 1.50035 A7 1.68940 0.00009 0.00023 0.00091 0.00116 1.69056 A8 1.68031 0.00002 -0.00113 0.00024 -0.00090 1.67941 A9 2.16768 0.00005 -0.00001 -0.00049 -0.00050 2.16719 A10 1.90517 -0.00001 -0.00019 0.00046 0.00027 1.90545 A11 2.13653 -0.00006 -0.00046 -0.00012 -0.00060 2.13593 A12 2.06704 0.00005 0.00037 0.00045 0.00085 2.06789 A13 1.90397 -0.00002 0.00000 -0.00035 -0.00035 1.90361 A14 1.90562 -0.00002 -0.00013 0.00024 0.00011 1.90572 A15 2.17257 0.00011 0.00018 0.00103 0.00121 2.17378 A16 2.06665 -0.00010 0.00030 0.00033 0.00060 2.06726 A17 2.13632 0.00009 -0.00038 -0.00026 -0.00062 2.13570 A18 1.90380 -0.00005 0.00013 -0.00058 -0.00045 1.90335 D1 1.43360 -0.00007 0.00219 0.00079 0.00296 1.43656 D2 -0.85098 -0.00007 0.00243 0.00131 0.00372 -0.84726 D3 2.73412 0.00000 0.00110 0.00247 0.00357 2.73769 D4 0.44954 0.00000 0.00134 0.00299 0.00433 0.45387 D5 -0.40627 0.00001 -0.00160 -0.00068 -0.00228 -0.40854 D6 -2.69084 0.00000 -0.00135 -0.00017 -0.00152 -2.69236 D7 0.82922 -0.00011 -0.00475 -0.00551 -0.01029 0.81894 D8 -1.46079 -0.00012 -0.00499 -0.00597 -0.01099 -1.47177 D9 -0.43309 0.00007 -0.00036 0.00197 0.00161 -0.43148 D10 -2.72310 0.00006 -0.00060 0.00151 0.00092 -2.72219 D11 2.66985 -0.00001 -0.00183 -0.00129 -0.00312 2.66673 D12 0.37984 -0.00002 -0.00207 -0.00175 -0.00382 0.37602 D13 -2.47426 0.00007 -0.00004 -0.00042 -0.00046 -2.47472 D14 -0.00319 -0.00004 0.00008 -0.00147 -0.00139 -0.00458 D15 -0.00185 0.00002 -0.00018 -0.00057 -0.00074 -0.00258 D16 2.46922 -0.00010 -0.00006 -0.00162 -0.00167 2.46755 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.017591 0.001800 NO RMS Displacement 0.004173 0.001200 NO Predicted change in Energy=-2.338613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:18 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.939121 0.334815 0.009508 2 17 0 -1.197247 -1.952092 0.043346 3 17 0 -3.256681 0.476120 0.009134 4 17 0 1.291202 0.083235 -0.048665 5 6 0 -0.950511 2.089988 0.728054 6 6 0 -0.965226 2.104090 -0.686875 7 17 0 0.424129 2.812666 1.703075 8 1 0 -1.878803 2.251635 1.253964 9 1 0 -1.904802 2.273602 -1.189366 10 17 0 0.385618 2.852576 -1.675078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.301677 0.000000 3 Cl 2.321864 3.184125 0.000000 4 Cl 2.245221 3.216115 4.565188 0.000000 5 C 1.896595 4.107081 2.905140 3.107351 0.000000 6 C 1.901569 4.127913 2.895770 3.095584 1.415076 7 Cl 3.296417 5.299668 4.677312 3.357112 1.833730 8 H 2.471006 4.427351 2.569164 4.055580 1.079090 9 H 2.475628 4.458330 2.548514 4.038979 2.149625 10 Cl 3.306340 5.342591 4.663739 3.336848 2.853389 6 7 8 9 10 6 C 0.000000 7 Cl 2.853813 0.000000 8 H 2.150174 2.412457 0.000000 9 H 1.078904 3.752429 2.443567 0.000000 10 Cl 1.833455 3.378609 3.750736 2.411877 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8885733 0.5263753 0.4596491 Leave Link 202 at Sat Feb 6 19:36:18 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.2654050834 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:36:18 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:19 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:36:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:36:19 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26016064415 DIIS: error= 3.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26016064415 IErMin= 1 ErrMin= 3.57D-04 ErrMax= 3.57D-04 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.21D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.48D-05 MaxDP=1.92D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26017143719 Delta-E= -0.000010793043 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26017143719 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 2.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.881D-01 0.912D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.879D-01 0.912D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=1.15D-03 DE=-1.08D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26014815934 Delta-E= 0.000023277848 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26017143719 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 1.98D-06 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 Coeff-Com: 0.898D-04 0.833D+00 0.167D+00 Coeff-En: 0.000D+00 0.884D+00 0.116D+00 Coeff: 0.213D-04 0.872D+00 0.128D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=5.14D-04 DE= 2.33D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26017130985 Delta-E= -0.000023150507 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26017143719 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 1.98D-06 IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 Coeff-Com: -0.748D-02 0.546D+00 0.118D-01 0.450D+00 Coeff-En: 0.000D+00 0.515D+00 0.000D+00 0.485D+00 Coeff: -0.306D-02 0.527D+00 0.483D-02 0.471D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=3.95D-04 DE=-2.32D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26017289566 Delta-E= -0.000001585813 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26017289566 IErMin= 5 ErrMin= 5.15D-06 ErrMax= 5.15D-06 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.210D-01-0.153D-01 0.112D+00 0.883D+00 Coeff: -0.113D-02 0.210D-01-0.153D-01 0.112D+00 0.883D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=3.68D-05 DE=-1.59D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26017290294 Delta-E= -0.000000007277 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26017290294 IErMin= 6 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 6.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.513D-01-0.118D-01 0.192D-01 0.567D+00 0.477D+00 Coeff: 0.202D-03-0.513D-01-0.118D-01 0.192D-01 0.567D+00 0.477D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=1.61D-05 DE=-7.28D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26017290622 Delta-E= -0.000000003283 Rises=F Damp=F DIIS: error= 9.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26017290622 IErMin= 7 ErrMin= 9.74D-07 ErrMax= 9.74D-07 EMaxC= 1.00D-01 BMatC= 4.63D-11 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.137D-01-0.182D-02-0.478D-02 0.529D-01 0.106D+00 Coeff-Com: 0.861D+00 Coeff: 0.135D-03-0.137D-01-0.182D-02-0.478D-02 0.529D-01 0.106D+00 Coeff: 0.861D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=4.02D-06 DE=-3.28D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26017290645 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26017290645 IErMin= 8 ErrMin= 6.60D-07 ErrMax= 6.60D-07 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 4.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04 0.277D-02 0.185D-02-0.633D-02-0.691D-01-0.298D-01 Coeff-Com: 0.367D+00 0.734D+00 Coeff: 0.208D-04 0.277D-02 0.185D-02-0.633D-02-0.691D-01-0.298D-01 Coeff: 0.367D+00 0.734D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=2.68D-06 DE=-2.29D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26017290651 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26017290651 IErMin= 9 ErrMin= 4.09D-07 ErrMax= 4.09D-07 EMaxC= 1.00D-01 BMatC= 5.92D-12 BMatP= 3.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-04 0.606D-02 0.172D-02-0.174D-02-0.502D-01-0.494D-01 Coeff-Com: -0.146D+00 0.364D+00 0.875D+00 Coeff: -0.355D-04 0.606D-02 0.172D-02-0.174D-02-0.502D-01-0.494D-01 Coeff: -0.146D+00 0.364D+00 0.875D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.50D-06 DE=-6.00D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26017290656 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26017290656 IErMin=10 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 5.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.162D-02-0.379D-04 0.127D-02-0.276D-02-0.118D-01 Coeff-Com: -0.139D+00-0.241D-01 0.322D+00 0.852D+00 Coeff: -0.169D-04 0.162D-02-0.379D-04 0.127D-02-0.276D-02-0.118D-01 Coeff: -0.139D+00-0.241D-01 0.322D+00 0.852D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=1.24D-06 DE=-4.73D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26017290657 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26017290657 IErMin=11 ErrMin= 7.43D-08 ErrMax= 7.43D-08 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 2.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-05-0.114D-02-0.580D-03 0.120D-02 0.141D-01 0.947D-02 Coeff-Com: -0.124D-01-0.124D+00-0.133D+00 0.365D+00 0.882D+00 Coeff: 0.330D-05-0.114D-02-0.580D-03 0.120D-02 0.141D-01 0.947D-02 Coeff: -0.124D-01-0.124D+00-0.133D+00 0.365D+00 0.882D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.70D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26017290658 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26017290658 IErMin=12 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 2.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-05-0.557D-03-0.114D-03 0.110D-03 0.477D-02 0.419D-02 Coeff-Com: 0.115D-01-0.368D-01-0.679D-01 0.810D-02 0.252D+00 0.825D+00 Coeff: 0.306D-05-0.557D-03-0.114D-03 0.110D-03 0.477D-02 0.419D-02 Coeff: 0.115D-01-0.368D-01-0.679D-01 0.810D-02 0.252D+00 0.825D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=1.29D-07 DE=-1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26017291 A.U. after 12 cycles Convg = 0.7125D-08 -V/T = 2.0036 KE= 3.854206895916D+03 PE=-1.166799954332D+04 EE= 2.723267069409D+03 Leave Link 502 at Sat Feb 6 19:36:41 2010, MaxMem= 33554432 cpu: 21.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:36:41 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:36:41 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:36:48 2010, MaxMem= 33554432 cpu: 7.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.04886001D+00 6.02116068D-01 3.81167799D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000233407 0.000385867 -0.000350523 2 17 0.000073292 -0.000119487 0.000206015 3 17 0.000097317 -0.000118858 -0.000003975 4 17 0.000033915 -0.000108996 -0.000034730 5 6 0.000110591 -0.000054346 0.000097185 6 6 0.000236688 0.000068907 0.000078690 7 17 -0.000142121 -0.000069396 -0.000070602 8 1 -0.000033557 0.000018816 -0.000026282 9 1 -0.000010139 0.000021661 0.000042281 10 17 -0.000132581 -0.000024169 0.000061941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385867 RMS 0.000138359 Leave Link 716 at Sat Feb 6 19:36:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000318068 RMS 0.000110306 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11031D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -3.44D-06 DEPred=-2.34D-06 R= 1.47D+00 SS= 1.41D+00 RLast= 1.98D-02 DXNew= 2.4000D+00 5.9542D-02 Trust test= 1.47D+00 RLast= 1.98D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00350 0.01719 0.01977 0.03268 0.03555 Eigenvalues --- 0.04476 0.04981 0.06297 0.07041 0.08351 Eigenvalues --- 0.10638 0.11299 0.12121 0.12768 0.13982 Eigenvalues --- 0.18417 0.20718 0.23525 0.26976 0.30060 Eigenvalues --- 0.36759 0.37321 0.38067 0.455551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.26067572D-06. DIIS coeffs: 1.28691 0.59390 -0.75307 -0.17006 0.04232 Iteration 1 RMS(Cart)= 0.00682543 RMS(Int)= 0.00005455 Iteration 2 RMS(Cart)= 0.00003946 RMS(Int)= 0.00004148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34954 0.00011 -0.00244 -0.00028 -0.00273 4.34681 R2 4.38769 -0.00010 0.00184 0.00096 0.00279 4.39048 R3 4.24285 0.00004 -0.00140 -0.00051 -0.00190 4.24095 R4 3.58404 -0.00006 0.00088 -0.00109 -0.00020 3.58384 R5 3.59345 0.00001 0.00236 0.00088 0.00324 3.59668 R6 2.67411 -0.00009 0.00005 0.00010 0.00015 2.67426 R7 3.46525 -0.00017 0.00072 0.00040 0.00112 3.46637 R8 2.03919 0.00002 0.00006 -0.00004 0.00002 2.03921 R9 2.03883 -0.00001 0.00000 -0.00009 -0.00009 2.03874 R10 3.46473 -0.00014 0.00063 0.00030 0.00093 3.46566 A1 1.51931 -0.00011 -0.00027 -0.00073 -0.00094 1.51836 A2 1.57125 -0.00017 0.00243 0.00062 0.00306 1.57431 A3 2.72199 -0.00029 -0.00311 -0.00493 -0.00794 2.71405 A4 2.76062 0.00032 0.00232 0.00403 0.00621 2.76683 A5 1.50850 0.00007 -0.00106 0.00047 -0.00059 1.50791 A6 1.50035 0.00017 -0.00194 -0.00147 -0.00336 1.49699 A7 1.69056 0.00021 0.00061 0.00199 0.00262 1.69318 A8 1.67941 0.00009 -0.00139 -0.00034 -0.00175 1.67766 A9 2.16719 -0.00001 -0.00006 -0.00113 -0.00119 2.16600 A10 1.90545 0.00000 -0.00013 0.00079 0.00067 1.90611 A11 2.13593 -0.00011 -0.00063 -0.00037 -0.00107 2.13486 A12 2.06789 0.00010 0.00058 0.00063 0.00128 2.06917 A13 1.90361 0.00001 -0.00014 -0.00027 -0.00041 1.90321 A14 1.90572 -0.00001 -0.00009 0.00069 0.00060 1.90632 A15 2.17378 0.00004 0.00060 0.00056 0.00116 2.17494 A16 2.06726 -0.00014 0.00044 0.00047 0.00084 2.06810 A17 2.13570 0.00013 -0.00056 -0.00046 -0.00096 2.13474 A18 1.90335 -0.00001 -0.00002 -0.00035 -0.00037 1.90298 D1 1.43656 -0.00013 0.00312 -0.00004 0.00301 1.43957 D2 -0.84726 -0.00014 0.00356 0.00062 0.00411 -0.84316 D3 2.73769 -0.00005 0.00207 0.00256 0.00463 2.74232 D4 0.45387 -0.00005 0.00251 0.00322 0.00572 0.45959 D5 -0.40854 0.00002 -0.00230 -0.00261 -0.00490 -0.41344 D6 -2.69236 0.00002 -0.00187 -0.00195 -0.00381 -2.69617 D7 0.81894 -0.00008 -0.00776 -0.00758 -0.01542 0.80352 D8 -1.47177 -0.00009 -0.00827 -0.00845 -0.01679 -1.48856 D9 -0.43148 0.00009 0.00008 0.00203 0.00212 -0.42936 D10 -2.72219 0.00008 -0.00043 0.00117 0.00075 -2.72144 D11 2.66673 -0.00006 -0.00275 -0.00340 -0.00615 2.66058 D12 0.37602 -0.00007 -0.00326 -0.00427 -0.00752 0.36850 D13 -2.47472 0.00004 -0.00004 -0.00063 -0.00066 -2.47538 D14 -0.00458 -0.00001 -0.00025 -0.00133 -0.00158 -0.00616 D15 -0.00258 0.00003 -0.00040 -0.00072 -0.00110 -0.00368 D16 2.46755 -0.00002 -0.00061 -0.00142 -0.00202 2.46554 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.029657 0.001800 NO RMS Displacement 0.006842 0.001200 NO Predicted change in Energy=-3.144416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:48 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.937341 0.333320 0.009345 2 17 0 -1.199927 -1.951335 0.059040 3 17 0 -3.256213 0.477023 -0.000810 4 17 0 1.291825 0.083530 -0.060813 5 6 0 -0.951162 2.088099 0.728527 6 6 0 -0.965133 2.104637 -0.686463 7 17 0 0.423919 2.810585 1.704187 8 1 0 -1.879096 2.248617 1.255434 9 1 0 -1.904178 2.273817 -1.189950 10 17 0 0.385864 2.858340 -1.671399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.300233 0.000000 3 Cl 2.323343 3.182580 0.000000 4 Cl 2.244214 3.219296 4.565423 0.000000 5 C 1.896486 4.102088 2.905298 3.110039 0.000000 6 C 1.903282 4.130595 2.892801 3.093569 1.415155 7 Cl 3.295810 5.293324 4.679305 3.362338 1.834325 8 H 2.471437 4.419528 2.571604 4.058922 1.079101 9 H 2.477622 4.461823 2.543723 4.035684 2.150182 10 Cl 3.309304 5.351834 4.661144 3.333815 2.853165 6 7 8 9 10 6 C 0.000000 7 Cl 2.853600 0.000000 8 H 2.151052 2.412688 0.000000 9 H 1.078855 3.752890 2.445643 0.000000 10 Cl 1.833947 3.376138 3.750755 2.412002 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8890555 0.5261963 0.4594647 Leave Link 202 at Sat Feb 6 19:36:48 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.1941433704 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:36:49 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:49 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:36:49 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46528921683 Leave Link 401 at Sat Feb 6 19:36:51 2010, MaxMem= 33554432 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26014523469 DIIS: error= 6.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26014523469 IErMin= 1 ErrMin= 6.17D-04 ErrMax= 6.17D-04 EMaxC= 1.00D-01 BMatC= 5.85D-05 BMatP= 5.85D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=3.22D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26017404617 Delta-E= -0.000028811480 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26017404617 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 5.85D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.518D-01 0.948D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.516D-01 0.948D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.82D-05 MaxDP=1.48D-03 DE=-2.88D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26013426950 Delta-E= 0.000039776675 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26017404617 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 1.35D-03 EMaxC= 1.00D-01 BMatC= 7.79D-05 BMatP= 3.16D-06 IDIUse=3 WtCom= 2.14D-01 WtEn= 7.86D-01 Coeff-Com: -0.314D-02 0.841D+00 0.162D+00 Coeff-En: 0.000D+00 0.889D+00 0.111D+00 Coeff: -0.671D-03 0.879D+00 0.122D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=6.90D-04 DE= 3.98D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26017392385 Delta-E= -0.000039654352 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26017404617 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 2.72D-04 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 3.16D-06 IDIUse=3 WtCom= 3.78D-01 WtEn= 6.22D-01 Coeff-Com: -0.723D-02 0.538D+00 0.265D-02 0.466D+00 Coeff-En: 0.000D+00 0.509D+00 0.000D+00 0.491D+00 Coeff: -0.273D-02 0.520D+00 0.999D-03 0.482D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=5.34D-04 DE=-3.97D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26017658839 Delta-E= -0.000002664543 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26017658839 IErMin= 5 ErrMin= 3.76D-05 ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 7.45D-08 BMatP= 3.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-03 0.914D-02 0.106D-01 0.829D-01 0.898D+00 Coeff: -0.977D-03 0.914D-02 0.106D-01 0.829D-01 0.898D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=7.31D-05 DE=-2.66D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26017663700 Delta-E= -0.000000048611 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26017663700 IErMin= 6 ErrMin= 3.88D-06 ErrMax= 3.88D-06 EMaxC= 1.00D-01 BMatC= 5.56D-09 BMatP= 7.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.521D-01 0.602D-02 0.332D-02 0.574D+00 0.468D+00 Coeff: 0.183D-03-0.521D-01 0.602D-02 0.332D-02 0.574D+00 0.468D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.68D-05 DE=-4.86D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26017664442 Delta-E= -0.000000007417 Rises=F Damp=F DIIS: error= 8.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26017664442 IErMin= 7 ErrMin= 8.18D-07 ErrMax= 8.18D-07 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 5.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.168D-01 0.331D-03-0.541D-02 0.939D-01 0.140D+00 Coeff-Com: 0.788D+00 Coeff: 0.134D-03-0.168D-01 0.331D-03-0.541D-02 0.939D-01 0.140D+00 Coeff: 0.788D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=2.50D-06 DE=-7.42D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26017664468 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26017664468 IErMin= 8 ErrMin= 6.00D-07 ErrMax= 6.00D-07 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-04-0.107D-02-0.288D-05-0.407D-02-0.278D-01 0.838D-02 Coeff-Com: 0.366D+00 0.659D+00 Coeff: 0.364D-04-0.107D-02-0.288D-05-0.407D-02-0.278D-01 0.838D-02 Coeff: 0.366D+00 0.659D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.60D-06 DE=-2.58D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26017664475 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26017664475 IErMin= 9 ErrMin= 3.61D-07 ErrMax= 3.61D-07 EMaxC= 1.00D-01 BMatC= 7.71D-12 BMatP= 4.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-04 0.377D-02 0.174D-03-0.106D-02-0.355D-01-0.290D-01 Coeff-Com: -0.408D-01 0.289D+00 0.813D+00 Coeff: -0.176D-04 0.377D-02 0.174D-03-0.106D-02-0.355D-01-0.290D-01 Coeff: -0.408D-01 0.289D+00 0.813D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.05D-08 MaxDP=1.22D-06 DE=-6.91D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26017664480 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26017664480 IErMin=10 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 7.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.178D-02-0.170D-04 0.495D-03-0.941D-02-0.129D-01 Coeff-Com: -0.870D-01 0.462D-02 0.334D+00 0.768D+00 Coeff: -0.137D-04 0.178D-02-0.170D-04 0.495D-03-0.941D-02-0.129D-01 Coeff: -0.870D-01 0.462D-02 0.334D+00 0.768D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=7.43D-07 DE=-5.00D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26017664481 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26017664481 IErMin=11 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 3.62D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-05-0.934D-03-0.121D-03 0.702D-03 0.110D-01 0.762D-02 Coeff-Com: -0.916D-02-0.107D+00-0.225D+00 0.244D+00 0.108D+01 Coeff: 0.274D-05-0.934D-03-0.121D-03 0.702D-03 0.110D-01 0.762D-02 Coeff: -0.916D-02-0.107D+00-0.225D+00 0.244D+00 0.108D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=6.99D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26017664482 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26017664482 IErMin=12 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 3.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-05-0.583D-03 0.137D-04 0.607D-04 0.509D-02 0.432D-02 Coeff-Com: 0.982D-02-0.366D-01-0.112D+00-0.438D-01 0.329D+00 0.845D+00 Coeff: 0.301D-05-0.583D-03 0.137D-04 0.607D-04 0.509D-02 0.432D-02 Coeff: 0.982D-02-0.366D-01-0.112D+00-0.438D-01 0.329D+00 0.845D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.93D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26017664482 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26017664482 IErMin=13 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 1.39D-14 BMatP= 1.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-06 0.224D-04 0.180D-04-0.123D-03-0.902D-03-0.323D-03 Coeff-Com: 0.617D-02 0.109D-01 0.128D-01-0.730D-01-0.115D+00 0.275D+00 Coeff-Com: 0.884D+00 Coeff: 0.263D-06 0.224D-04 0.180D-04-0.123D-03-0.902D-03-0.323D-03 Coeff: 0.617D-02 0.109D-01 0.128D-01-0.730D-01-0.115D+00 0.275D+00 Coeff: 0.884D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=7.27D-08 DE= 9.09D-13 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26017664 A.U. after 13 cycles Convg = 0.4900D-08 -V/T = 2.0036 KE= 3.854205265180D+03 PE=-1.166785547874D+04 EE= 2.723195893545D+03 Leave Link 502 at Sat Feb 6 19:37:16 2010, MaxMem= 33554432 cpu: 25.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:37:17 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:37:17 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:37:25 2010, MaxMem= 33554432 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.05002947D+00 5.96757030D-01 6.45767150D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000735020 0.001058905 -0.000464367 2 17 0.000228338 -0.000287122 0.000280770 3 17 0.000181847 -0.000196714 -0.000008681 4 17 0.000124906 -0.000230126 -0.000037714 5 6 0.000299772 -0.000086163 0.000065190 6 6 0.000419076 0.000061753 0.000161140 7 17 -0.000227521 -0.000171596 -0.000102886 8 1 -0.000049348 -0.000031651 -0.000075969 9 1 -0.000010052 -0.000019116 0.000080695 10 17 -0.000231998 -0.000098170 0.000101823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058905 RMS 0.000301173 Leave Link 716 at Sat Feb 6 19:37:25 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000416627 RMS 0.000180892 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18089D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -3.74D-06 DEPred=-3.14D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 3.03D-02 DXNew= 2.4000D+00 9.0954D-02 Trust test= 1.19D+00 RLast= 3.03D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00187 0.01741 0.02022 0.03257 0.03646 Eigenvalues --- 0.04253 0.04992 0.06396 0.07043 0.08287 Eigenvalues --- 0.10615 0.11333 0.12152 0.13315 0.14336 Eigenvalues --- 0.18859 0.21502 0.23715 0.26676 0.30071 Eigenvalues --- 0.36814 0.37314 0.38295 0.525311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.52012267D-06. DIIS coeffs: -0.66387 3.14613 -0.13916 -1.17948 -0.16362 Iteration 1 RMS(Cart)= 0.00325518 RMS(Int)= 0.00007258 Iteration 2 RMS(Cart)= 0.00001233 RMS(Int)= 0.00007159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34681 0.00027 -0.00166 -0.00012 -0.00178 4.34503 R2 4.39048 -0.00019 0.00088 0.00045 0.00133 4.39181 R3 4.24095 0.00014 -0.00039 -0.00138 -0.00177 4.23918 R4 3.58384 -0.00025 0.00246 -0.00218 0.00029 3.58413 R5 3.59668 -0.00012 0.00042 0.00158 0.00199 3.59868 R6 2.67426 -0.00017 0.00012 -0.00001 0.00011 2.67437 R7 3.46637 -0.00029 0.00020 0.00045 0.00065 3.46702 R8 2.03921 0.00000 -0.00001 0.00005 0.00004 2.03925 R9 2.03874 -0.00004 0.00009 -0.00012 -0.00003 2.03871 R10 3.46566 -0.00026 0.00012 0.00055 0.00067 3.46632 A1 1.51836 -0.00018 0.00057 -0.00182 -0.00117 1.51719 A2 1.57431 -0.00033 0.00106 0.00105 0.00212 1.57643 A3 2.71405 -0.00039 0.00347 -0.00747 -0.00384 2.71021 A4 2.76683 0.00042 -0.00295 0.00556 0.00236 2.76918 A5 1.50791 0.00016 -0.00087 -0.00004 -0.00092 1.50699 A6 1.49699 0.00027 -0.00017 -0.00170 -0.00178 1.49522 A7 1.69318 0.00035 -0.00245 0.00429 0.00188 1.69506 A8 1.67766 0.00020 -0.00019 -0.00024 -0.00048 1.67719 A9 2.16600 -0.00005 0.00088 -0.00125 -0.00038 2.16562 A10 1.90611 -0.00003 -0.00099 0.00198 0.00100 1.90712 A11 2.13486 -0.00013 0.00018 -0.00103 -0.00096 2.13390 A12 2.06917 0.00012 -0.00010 0.00081 0.00084 2.07001 A13 1.90321 0.00004 0.00027 -0.00080 -0.00054 1.90267 A14 1.90632 -0.00003 -0.00110 0.00209 0.00097 1.90729 A15 2.17494 0.00004 -0.00012 0.00059 0.00048 2.17542 A16 2.06810 -0.00017 0.00013 0.00044 0.00045 2.06855 A17 2.13474 0.00018 0.00005 -0.00084 -0.00069 2.13405 A18 1.90298 0.00000 0.00018 -0.00057 -0.00040 1.90259 D1 1.43957 -0.00027 0.00246 0.00246 0.00480 1.44437 D2 -0.84316 -0.00025 0.00231 0.00268 0.00485 -0.83830 D3 2.74232 -0.00010 -0.00047 0.00280 0.00234 2.74466 D4 0.45959 -0.00008 -0.00062 0.00301 0.00239 0.46198 D5 -0.41344 0.00005 0.00247 -0.00443 -0.00194 -0.41538 D6 -2.69617 0.00008 0.00232 -0.00421 -0.00188 -2.69806 D7 0.80352 -0.00007 0.00312 -0.01319 -0.01020 0.79332 D8 -1.48856 -0.00006 0.00431 -0.01545 -0.01125 -1.49982 D9 -0.42936 0.00014 -0.00170 0.00210 0.00042 -0.42894 D10 -2.72144 0.00014 -0.00051 -0.00016 -0.00064 -2.72208 D11 2.66058 -0.00011 0.00274 -0.00606 -0.00332 2.65726 D12 0.36850 -0.00010 0.00393 -0.00832 -0.00438 0.36412 D13 -2.47538 -0.00003 -0.00020 0.00097 0.00079 -2.47459 D14 -0.00616 -0.00003 0.00046 -0.00086 -0.00040 -0.00656 D15 -0.00368 0.00004 0.00049 -0.00101 -0.00049 -0.00417 D16 2.46554 0.00004 0.00114 -0.00283 -0.00168 2.46386 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000181 0.000300 YES Maximum Displacement 0.013159 0.001800 NO RMS Displacement 0.003252 0.001200 NO Predicted change in Energy=-3.403968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:25 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.935837 0.332185 0.009299 2 17 0 -1.202212 -1.950919 0.066003 3 17 0 -3.255321 0.477055 -0.004593 4 17 0 1.292266 0.083072 -0.066869 5 6 0 -0.951723 2.087010 0.728731 6 6 0 -0.965039 2.104691 -0.686310 7 17 0 0.423255 2.810657 1.704319 8 1 0 -1.879436 2.247296 1.256141 9 1 0 -1.903642 2.274058 -1.190521 10 17 0 0.386247 2.861528 -1.669102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.299291 0.000000 3 Cl 2.324045 3.180456 0.000000 4 Cl 2.243279 3.221366 4.565046 0.000000 5 C 1.896641 4.099613 2.904527 3.111950 0.000000 6 C 1.904337 4.131610 2.891250 3.092907 1.415213 7 Cl 3.295914 5.291393 4.679529 3.366305 1.834667 8 H 2.472377 4.415889 2.572209 4.061271 1.079122 9 H 2.479332 4.463328 2.542180 4.034457 2.150503 10 Cl 3.310968 5.356626 4.660184 3.332842 2.853006 6 7 8 9 10 6 C 0.000000 7 Cl 2.853218 0.000000 8 H 2.151644 2.412597 0.000000 9 H 1.078838 3.752664 2.446928 0.000000 10 Cl 1.834300 3.374008 3.750686 2.412002 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8895908 0.5260322 0.4593147 Leave Link 202 at Sat Feb 6 19:37:25 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.1651197232 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:37:25 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:25 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:37:26 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:37:26 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26016575566 DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26016575566 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.89D-05 MaxDP=1.46D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26017320307 Delta-E= -0.000007447408 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26017320307 IErMin= 2 ErrMin= 1.73D-04 ErrMax= 1.73D-04 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: 0.102D+00 0.898D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.102D+00 0.898D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=9.50D-04 DE=-7.45D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26015586599 Delta-E= 0.000017337077 Rises=F Damp=F DIIS: error= 8.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26017320307 IErMin= 2 ErrMin= 1.73D-04 ErrMax= 8.94D-04 EMaxC= 1.00D-01 BMatC= 3.41D-05 BMatP= 1.56D-06 IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 Coeff-Com: 0.287D-02 0.827D+00 0.170D+00 Coeff-En: 0.000D+00 0.879D+00 0.121D+00 Coeff: 0.719D-03 0.866D+00 0.133D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=4.43D-04 DE= 1.73D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26017326069 Delta-E= -0.000017394696 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26017326069 IErMin= 4 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.56D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.717D-02 0.539D+00 0.214D-01 0.446D+00 Coeff-En: 0.000D+00 0.491D+00 0.000D+00 0.509D+00 Coeff: -0.716D-02 0.539D+00 0.214D-01 0.446D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=3.05D-04 DE=-1.74D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26017435851 Delta-E= -0.000001097819 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26017435851 IErMin= 5 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.790D-01-0.107D-02 0.941D-01 0.830D+00 Coeff: -0.191D-02 0.790D-01-0.107D-02 0.941D-01 0.830D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.74D-05 DE=-1.10D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26017436064 Delta-E= -0.000000002130 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26017436064 IErMin= 6 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04-0.381D-01-0.545D-02-0.122D-01 0.540D+00 0.516D+00 Coeff: -0.279D-04-0.381D-01-0.545D-02-0.122D-01 0.540D+00 0.516D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.78D-07 MaxDP=1.43D-05 DE=-2.13D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26017436376 Delta-E= -0.000000003121 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26017436376 IErMin= 7 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 9.81D-11 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.179D-01-0.290D-02-0.987D-02 0.717D-01 0.139D+00 Coeff-Com: 0.820D+00 Coeff: 0.163D-03-0.179D-01-0.290D-02-0.987D-02 0.717D-01 0.139D+00 Coeff: 0.820D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=2.35D-06 DE=-3.12D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26017436390 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26017436390 IErMin= 8 ErrMin= 6.45D-07 ErrMax= 6.45D-07 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 9.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-04-0.365D-02 0.159D-03-0.432D-02-0.220D-01 0.815D-02 Coeff-Com: 0.335D+00 0.687D+00 Coeff: 0.699D-04-0.365D-02 0.159D-03-0.432D-02-0.220D-01 0.815D-02 Coeff: 0.335D+00 0.687D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.42D-08 MaxDP=1.23D-06 DE=-1.40D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26017436395 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26017436395 IErMin= 9 ErrMin= 2.38D-07 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04 0.353D-02 0.120D-02 0.211D-03-0.340D-01-0.363D-01 Coeff-Com: -0.728D-01 0.352D+00 0.786D+00 Coeff: -0.129D-04 0.353D-02 0.120D-02 0.211D-03-0.340D-01-0.363D-01 Coeff: -0.728D-01 0.352D+00 0.786D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.60D-08 MaxDP=1.23D-06 DE=-5.82D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26017436398 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26017436398 IErMin=10 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 4.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-04 0.228D-02 0.257D-03 0.137D-02-0.974D-02-0.157D-01 Coeff-Com: -0.101D+00 0.166D-02 0.319D+00 0.801D+00 Coeff: -0.200D-04 0.228D-02 0.257D-03 0.137D-02-0.974D-02-0.157D-01 Coeff: -0.101D+00 0.166D-02 0.319D+00 0.801D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=7.74D-07 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26017436398 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26017436398 IErMin=11 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-05-0.582D-03-0.413D-03 0.477D-03 0.895D-02 0.832D-02 Coeff-Com: -0.177D-02-0.120D+00-0.188D+00 0.229D+00 0.106D+01 Coeff: -0.111D-05-0.582D-03-0.413D-03 0.477D-03 0.895D-02 0.832D-02 Coeff: -0.177D-02-0.120D+00-0.188D+00 0.229D+00 0.106D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=6.23D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26017436399 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.75D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26017436399 IErMin=12 ErrMin= 4.75D-08 ErrMax= 4.75D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-05-0.649D-03-0.123D-03-0.210D-03 0.516D-02 0.573D-02 Coeff-Com: 0.178D-01-0.445D-01-0.121D+00-0.729D-01 0.386D+00 0.825D+00 Coeff: 0.336D-05-0.649D-03-0.123D-03-0.210D-03 0.516D-02 0.573D-02 Coeff: 0.178D-01-0.445D-01-0.121D+00-0.729D-01 0.386D+00 0.825D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.04D-09 MaxDP=1.86D-07 DE=-8.19D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26017436 A.U. after 12 cycles Convg = 0.9044D-08 -V/T = 2.0036 KE= 3.854204492103D+03 PE=-1.166779695646D+04 EE= 2.723167170269D+03 Leave Link 502 at Sat Feb 6 19:37:48 2010, MaxMem= 33554432 cpu: 22.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:37:49 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:37:49 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:37:56 2010, MaxMem= 33554432 cpu: 7.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.05023640D+00 5.93507512D-01 7.34741161D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001154501 0.001552980 -0.000515092 2 17 0.000364161 -0.000419036 0.000315130 3 17 0.000182391 -0.000212355 -0.000026199 4 17 0.000239614 -0.000284991 -0.000026891 5 6 0.000441605 -0.000061587 0.000040006 6 6 0.000512892 0.000043137 0.000213059 7 17 -0.000234948 -0.000255647 -0.000096897 8 1 -0.000048023 -0.000110209 -0.000125911 9 1 -0.000011316 -0.000097550 0.000098207 10 17 -0.000291876 -0.000154743 0.000124588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552980 RMS 0.000426254 Leave Link 716 at Sat Feb 6 19:37:56 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000435532 RMS 0.000221642 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22164D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= 2.28D-06 DEPred=-3.40D-06 R=-6.70D-01 Trust test=-6.70D-01 RLast= 1.96D-02 DXMaxT set to 7.14D-01 Eigenvalues --- 0.00373 0.01431 0.01860 0.03268 0.03650 Eigenvalues --- 0.04051 0.05008 0.06418 0.07047 0.08276 Eigenvalues --- 0.09463 0.11320 0.12151 0.12935 0.14146 Eigenvalues --- 0.17451 0.19931 0.23300 0.24416 0.28248 Eigenvalues --- 0.30078 0.37271 0.37358 0.393431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.25541337D-06. DIIS coeffs: 3.24965 -8.30136 8.24537 -1.20603 -0.98764 Iteration 1 RMS(Cart)= 0.02063311 RMS(Int)= 0.00038773 Iteration 2 RMS(Cart)= 0.00036745 RMS(Int)= 0.00004406 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004406 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34503 0.00038 0.00564 -0.00019 0.00545 4.35047 R2 4.39181 -0.00019 -0.00804 0.00244 -0.00560 4.38621 R3 4.23918 0.00026 0.00321 0.00065 0.00386 4.24304 R4 3.58413 -0.00041 0.00442 -0.00160 0.00282 3.58695 R5 3.59868 -0.00027 -0.00810 -0.00005 -0.00815 3.59053 R6 2.67437 -0.00020 -0.00009 -0.00027 -0.00033 2.67404 R7 3.46702 -0.00033 -0.00317 0.00067 -0.00250 3.46452 R8 2.03925 -0.00004 -0.00001 -0.00008 -0.00009 2.03915 R9 2.03871 -0.00006 0.00045 -0.00014 0.00031 2.03902 R10 3.46632 -0.00034 -0.00238 0.00044 -0.00193 3.46439 A1 1.51719 -0.00019 0.00146 0.00012 0.00180 1.51900 A2 1.57643 -0.00040 -0.00690 0.00082 -0.00610 1.57034 A3 2.71021 -0.00041 0.02724 -0.00338 0.02393 2.73414 A4 2.76918 0.00044 -0.02295 0.00257 -0.02037 2.74881 A5 1.50699 0.00020 0.00006 -0.00060 -0.00045 1.50654 A6 1.49522 0.00028 0.00951 -0.00150 0.00811 1.50333 A7 1.69506 0.00038 -0.00905 0.00146 -0.00759 1.68747 A8 1.67719 0.00026 0.00641 -0.00065 0.00574 1.68293 A9 2.16562 -0.00009 0.00476 -0.00074 0.00402 2.16964 A10 1.90712 -0.00008 -0.00126 -0.00005 -0.00131 1.90581 A11 2.13390 -0.00010 0.00248 -0.00028 0.00219 2.13609 A12 2.07001 0.00010 -0.00350 0.00062 -0.00286 2.06715 A13 1.90267 0.00008 0.00066 0.00001 0.00066 1.90333 A14 1.90729 -0.00007 -0.00131 -0.00012 -0.00143 1.90586 A15 2.17542 0.00004 -0.00346 0.00014 -0.00332 2.17210 A16 2.06855 -0.00015 -0.00244 0.00077 -0.00168 2.06688 A17 2.13405 0.00018 0.00248 -0.00047 0.00202 2.13608 A18 1.90259 0.00001 0.00057 0.00010 0.00067 1.90326 D1 1.44437 -0.00038 0.00089 0.00032 0.00123 1.44560 D2 -0.83830 -0.00033 -0.00362 0.00114 -0.00248 -0.84078 D3 2.74466 -0.00011 -0.01358 0.00152 -0.01209 2.73257 D4 0.46198 -0.00005 -0.01810 0.00234 -0.01579 0.44619 D5 -0.41538 0.00007 0.01887 -0.00249 0.01639 -0.39900 D6 -2.69806 0.00013 0.01435 -0.00167 0.01268 -2.68538 D7 0.79332 -0.00005 0.04326 -0.00643 0.03679 0.83011 D8 -1.49982 -0.00003 0.04764 -0.00660 0.04100 -1.45882 D9 -0.42894 0.00016 -0.00840 -0.00007 -0.00844 -0.43738 D10 -2.72208 0.00018 -0.00402 -0.00024 -0.00423 -2.72631 D11 2.65726 -0.00012 0.02122 -0.00357 0.01765 2.67491 D12 0.36412 -0.00010 0.02560 -0.00373 0.02186 0.38598 D13 -2.47459 -0.00014 0.00426 -0.00127 0.00299 -2.47160 D14 -0.00656 -0.00007 0.00542 -0.00053 0.00489 -0.00167 D15 -0.00417 0.00004 0.00379 -0.00065 0.00314 -0.00103 D16 2.46386 0.00011 0.00495 0.00009 0.00504 2.46890 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000222 0.000300 YES Maximum Displacement 0.092311 0.001800 NO RMS Displacement 0.020851 0.001200 NO Predicted change in Energy=-3.010395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:56 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.939323 0.334938 0.009916 2 17 0 -1.197344 -1.952718 0.017154 3 17 0 -3.256098 0.475350 0.026142 4 17 0 1.291377 0.082179 -0.029575 5 6 0 -0.949913 2.092198 0.727429 6 6 0 -0.965433 2.102148 -0.687490 7 17 0 0.423623 2.819795 1.699619 8 1 0 -1.878292 2.255354 1.252685 9 1 0 -1.905331 2.271579 -1.189619 10 17 0 0.385293 2.845810 -1.679163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.302172 0.000000 3 Cl 2.321083 3.183405 0.000000 4 Cl 2.245322 3.215078 4.564781 0.000000 5 C 1.898131 4.114251 2.902497 3.104290 0.000000 6 C 1.900024 4.122166 2.898774 3.099407 1.415040 7 Cl 3.299581 5.313672 4.673039 3.352260 1.833344 8 H 2.472678 4.438254 2.563430 4.051381 1.079074 9 H 2.474396 4.449970 2.555207 4.044517 2.149436 10 Cl 3.303343 5.329925 4.667641 3.343619 2.853488 6 7 8 9 10 6 C 0.000000 7 Cl 2.853556 0.000000 8 H 2.149667 2.411878 0.000000 9 H 1.079003 3.751301 2.442508 0.000000 10 Cl 1.833278 3.379100 3.750759 2.411711 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8885941 0.5263299 0.4596099 Leave Link 202 at Sat Feb 6 19:37:56 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.2561639607 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:37:56 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:56 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:37:56 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46527532992 Leave Link 401 at Sat Feb 6 19:37:58 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25989107706 DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25989107706 IErMin= 1 ErrMin= 1.89D-03 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 5.17D-04 BMatP= 5.17D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.117 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.53D-04 MaxDP=9.91D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26014996652 Delta-E= -0.000258889458 Rises=F Damp=F DIIS: error= 5.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26014996652 IErMin= 2 ErrMin= 5.04D-04 ErrMax= 5.04D-04 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 5.17D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.04D-03 Coeff-Com: 0.225D-01 0.977D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.224D-01 0.978D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=3.25D-03 DE=-2.59D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25997750579 Delta-E= 0.000172460729 Rises=F Damp=F DIIS: error= 2.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26014996652 IErMin= 2 ErrMin= 5.04D-04 ErrMax= 2.85D-03 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.44D-05 IDIUse=3 WtCom= 1.58D-01 WtEn= 8.42D-01 Coeff-Com: -0.555D-02 0.842D+00 0.163D+00 Coeff-En: 0.000D+00 0.885D+00 0.115D+00 Coeff: -0.876D-03 0.878D+00 0.123D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.21D-05 MaxDP=1.59D-03 DE= 1.72D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26015353593 Delta-E= -0.000176030139 Rises=F Damp=F DIIS: error= 4.84D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26015353593 IErMin= 4 ErrMin= 4.84D-04 ErrMax= 4.84D-04 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.44D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.84D-03 Coeff-Com: -0.713D-02 0.528D+00 0.134D-01 0.466D+00 Coeff-En: 0.000D+00 0.438D+00 0.000D+00 0.562D+00 Coeff: -0.709D-02 0.527D+00 0.133D-01 0.467D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=1.09D-03 DE=-1.76D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26016426226 Delta-E= -0.000010726329 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26016426226 IErMin= 5 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-03-0.169D-01-0.137D-01 0.679D-01 0.963D+00 Coeff: -0.524D-03-0.169D-01-0.137D-01 0.679D-01 0.963D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=1.23D-04 DE=-1.07D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26016433574 Delta-E= -0.000000073483 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26016433574 IErMin= 6 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 4.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.514D-01-0.112D-01 0.910D-02 0.606D+00 0.447D+00 Coeff: 0.237D-03-0.514D-01-0.112D-01 0.910D-02 0.606D+00 0.447D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=7.74D-05 DE=-7.35D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26016438281 Delta-E= -0.000000047065 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26016438281 IErMin= 7 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.161D-01-0.383D-02-0.163D-02 0.109D+00 0.152D+00 Coeff-Com: 0.760D+00 Coeff: 0.126D-03-0.161D-01-0.383D-02-0.163D-02 0.109D+00 0.152D+00 Coeff: 0.760D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.66D-07 MaxDP=7.29D-06 DE=-4.71D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26016438515 Delta-E= -0.000000002341 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26016438515 IErMin= 8 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-04 0.522D-03 0.714D-03-0.372D-02-0.394D-01 0.507D-02 Coeff-Com: 0.350D+00 0.686D+00 Coeff: 0.191D-04 0.522D-03 0.714D-03-0.372D-02-0.394D-01 0.507D-02 Coeff: 0.350D+00 0.686D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=4.40D-06 DE=-2.34D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26016438587 Delta-E= -0.000000000720 Rises=F Damp=F DIIS: error= 9.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26016438587 IErMin= 9 ErrMin= 9.73D-07 ErrMax= 9.73D-07 EMaxC= 1.00D-01 BMatC= 6.61D-11 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-04 0.355D-02 0.145D-02-0.209D-02-0.380D-01-0.267D-01 Coeff-Com: -0.161D-01 0.283D+00 0.795D+00 Coeff: -0.176D-04 0.355D-02 0.145D-02-0.209D-02-0.380D-01-0.267D-01 Coeff: -0.161D-01 0.283D+00 0.795D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=3.15D-06 DE=-7.20D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26016438610 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 6.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26016438610 IErMin=10 ErrMin= 6.55D-07 ErrMax= 6.55D-07 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 6.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-04 0.132D-02 0.296D-03 0.191D-03-0.617D-02-0.109D-01 Coeff-Com: -0.886D-01-0.353D-01 0.318D+00 0.821D+00 Coeff: -0.111D-04 0.132D-02 0.296D-03 0.191D-03-0.617D-02-0.109D-01 Coeff: -0.886D-01-0.353D-01 0.318D+00 0.821D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=2.25D-06 DE=-2.31D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26016438617 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26016438617 IErMin=11 ErrMin= 3.47D-07 ErrMax= 3.47D-07 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-05-0.771D-03-0.479D-03 0.975D-03 0.111D-01 0.563D-02 Coeff-Com: -0.253D-01-0.108D+00-0.169D+00 0.303D+00 0.984D+00 Coeff: 0.222D-05-0.771D-03-0.479D-03 0.975D-03 0.111D-01 0.563D-02 Coeff: -0.253D-01-0.108D+00-0.169D+00 0.303D+00 0.984D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.75D-06 DE=-6.73D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26016438621 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26016438621 IErMin=12 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 3.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-05-0.554D-03-0.186D-03 0.266D-03 0.560D-02 0.399D-02 Coeff-Com: 0.515D-02-0.377D-01-0.112D+00-0.280D-01 0.369D+00 0.794D+00 Coeff: 0.295D-05-0.554D-03-0.186D-03 0.266D-03 0.560D-02 0.399D-02 Coeff: 0.515D-02-0.377D-01-0.112D+00-0.280D-01 0.369D+00 0.794D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=5.26D-07 DE=-4.00D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26016438621 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.63D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26016438621 IErMin=13 ErrMin= 3.63D-08 ErrMax= 3.63D-08 EMaxC= 1.00D-01 BMatC= 6.80D-14 BMatP= 1.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-06 0.199D-04 0.448D-04-0.125D-03-0.984D-03-0.200D-03 Coeff-Com: 0.801D-02 0.123D-01 0.539D-02-0.782D-01-0.931D-01 0.213D+00 Coeff-Com: 0.934D+00 Coeff: 0.226D-06 0.199D-04 0.448D-04-0.125D-03-0.984D-03-0.200D-03 Coeff: 0.801D-02 0.123D-01 0.539D-02-0.782D-01-0.931D-01 0.213D+00 Coeff: 0.934D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.01D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26016438620 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26016438621 IErMin=14 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 3.87D-14 BMatP= 6.80D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-06 0.968D-04 0.416D-04-0.817D-04-0.136D-02-0.701D-03 Coeff-Com: 0.309D-02 0.119D-01 0.197D-01-0.339D-01-0.101D+00-0.251D-01 Coeff-Com: 0.459D+00 0.669D+00 Coeff: -0.362D-06 0.968D-04 0.416D-04-0.817D-04-0.136D-02-0.701D-03 Coeff: 0.309D-02 0.119D-01 0.197D-01-0.339D-01-0.101D+00-0.251D-01 Coeff: 0.459D+00 0.669D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.31D-09 MaxDP=4.94D-08 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26016439 A.U. after 14 cycles Convg = 0.4314D-08 -V/T = 2.0036 KE= 3.854207685534D+03 PE=-1.166798206271D+04 EE= 2.723258048833D+03 Leave Link 502 at Sat Feb 6 19:38:24 2010, MaxMem= 33554432 cpu: 25.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:38:24 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:38:24 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:38:31 2010, MaxMem= 33554432 cpu: 7.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.04804867D+00 6.04403624D-01-4.26775858D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000136203 0.000302154 -0.000142593 2 17 0.000058366 -0.000080700 0.000084363 3 17 0.000001518 -0.000058808 -0.000001678 4 17 0.000051398 -0.000024694 -0.000004975 5 6 0.000039249 -0.000023800 0.000045677 6 6 0.000085366 0.000023374 0.000009526 7 17 -0.000033527 -0.000056540 -0.000031919 8 1 -0.000013367 -0.000030435 -0.000028734 9 1 0.000002188 -0.000025354 0.000029830 10 17 -0.000054989 -0.000025197 0.000040504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302154 RMS 0.000077499 Leave Link 716 at Sat Feb 6 19:38:32 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122936 RMS 0.000048952 Search for a local minimum. Step number 16 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48952D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= 9.98D-06 DEPred=-3.01D-05 R=-3.31D-01 Trust test=-3.31D-01 RLast= 7.88D-02 DXMaxT set to 3.57D-01 Eigenvalues --- -0.09964 0.00013 0.01837 0.02545 0.03269 Eigenvalues --- 0.03738 0.04287 0.05097 0.06557 0.07046 Eigenvalues --- 0.08324 0.10617 0.11382 0.12331 0.13879 Eigenvalues --- 0.14925 0.19241 0.22253 0.23894 0.27162 Eigenvalues --- 0.30088 0.37162 0.37338 0.383211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is -9.96D-02 should be greater than 0.000000 Eigenvector: D1 D2 A4 A3 R1 1 0.42134 0.36189 -0.31844 0.29671 -0.27748 R4 R5 A2 R3 D16 1 0.26915 0.20605 0.20322 -0.19782 -0.16396 Use linear search instead of GDIIS. RFO step: Lambda=-1.90285996D-05 EMin= 9.96427520D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07463280 RMS(Int)= 0.00545655 Iteration 2 RMS(Cart)= 0.00580047 RMS(Int)= 0.00318929 Iteration 3 RMS(Cart)= 0.00002614 RMS(Int)= 0.00318922 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00318922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35047 0.00007 0.00000 -0.02729 -0.02729 4.32319 R2 4.38621 0.00000 0.00000 0.02410 0.02410 4.41031 R3 4.24304 0.00005 0.00000 -0.02156 -0.02156 4.22148 R4 3.58695 -0.00010 0.00000 -0.00502 -0.00490 3.58205 R5 3.59053 -0.00005 0.00000 0.03714 0.03644 3.62697 R6 2.67404 -0.00003 0.00000 0.00249 0.00328 2.67731 R7 3.46452 -0.00006 0.00000 0.01039 0.01039 3.47491 R8 2.03915 -0.00001 0.00000 0.00048 0.00048 2.03964 R9 2.03902 -0.00002 0.00000 -0.00051 -0.00051 2.03851 R10 3.46439 -0.00007 0.00000 0.00836 0.00836 3.47275 A1 1.51900 -0.00005 0.00000 -0.01455 -0.00812 1.51088 A2 1.57034 -0.00005 0.00000 0.03043 0.03053 1.60087 A3 2.73414 -0.00012 0.00000 -0.09729 -0.08794 2.64620 A4 2.74881 0.00012 0.00000 0.07797 0.06716 2.81597 A5 1.50654 0.00005 0.00000 -0.00125 -0.00024 1.50630 A6 1.50333 0.00008 0.00000 -0.03935 -0.03437 1.46896 A7 1.68747 0.00005 0.00000 0.03133 0.03275 1.72022 A8 1.68293 0.00002 0.00000 -0.01670 -0.01876 1.66417 A9 2.16964 -0.00005 0.00000 -0.01314 -0.01336 2.15628 A10 1.90581 0.00000 0.00000 0.00836 0.00895 1.91476 A11 2.13609 -0.00005 0.00000 -0.01076 -0.01539 2.12070 A12 2.06715 0.00004 0.00000 0.01297 0.01800 2.08515 A13 1.90333 0.00003 0.00000 -0.00557 -0.00565 1.89768 A14 1.90586 0.00000 0.00000 0.00700 0.00630 1.91216 A15 2.17210 -0.00001 0.00000 0.01887 0.01906 2.19116 A16 2.06688 -0.00004 0.00000 0.00711 0.00313 2.07000 A17 2.13608 0.00004 0.00000 -0.00957 -0.00572 2.13036 A18 1.90326 0.00001 0.00000 -0.00630 -0.00644 1.89681 D1 1.44560 -0.00007 0.00000 0.02699 0.02228 1.46788 D2 -0.84078 -0.00007 0.00000 0.03970 0.03457 -0.80621 D3 2.73257 -0.00002 0.00000 0.05793 0.05780 2.79037 D4 0.44619 -0.00002 0.00000 0.07064 0.07009 0.51628 D5 -0.39900 0.00002 0.00000 -0.05460 -0.05359 -0.45258 D6 -2.68538 0.00002 0.00000 -0.04189 -0.04129 -2.72667 D7 0.83011 -0.00002 0.00000 -0.16839 -0.17281 0.65730 D8 -1.45882 -0.00003 0.00000 -0.18679 -0.19097 -1.64978 D9 -0.43738 0.00003 0.00000 0.03625 0.03693 -0.40046 D10 -2.72631 0.00002 0.00000 0.01786 0.01876 -2.70754 D11 2.67491 -0.00001 0.00000 -0.06567 -0.06590 2.60901 D12 0.38598 -0.00002 0.00000 -0.08407 -0.08406 0.30192 D13 -2.47160 -0.00004 0.00000 -0.00644 -0.00596 -2.47756 D14 -0.00167 -0.00002 0.00000 -0.02319 -0.02316 -0.02483 D15 -0.00103 0.00001 0.00000 -0.01374 -0.01270 -0.01373 D16 2.46890 0.00003 0.00000 -0.03049 -0.02990 2.43899 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.338781 0.001800 NO RMS Displacement 0.078485 0.001200 NO Predicted change in Energy=-1.457607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.921585 0.319378 0.011285 2 17 0 -1.223245 -1.940809 0.196429 3 17 0 -3.247403 0.479472 -0.097021 4 17 0 1.292160 0.077441 -0.165225 5 6 0 -0.957243 2.071333 0.734092 6 6 0 -0.961927 2.108574 -0.682185 7 17 0 0.422465 2.796249 1.709921 8 1 0 -1.880193 2.224276 1.272353 9 1 0 -1.897857 2.277557 -1.191247 10 17 0 0.383386 2.913163 -1.641305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.287733 0.000000 3 Cl 2.333836 3.168767 0.000000 4 Cl 2.233910 3.245210 4.557841 0.000000 5 C 1.895539 4.056737 2.910257 3.137545 0.000000 6 C 1.919310 4.151837 2.867017 3.077931 1.416773 7 Cl 3.290398 5.238199 4.701108 3.415327 1.838842 8 H 2.477470 4.351680 2.605530 4.091375 1.079329 9 H 2.496729 4.491698 2.500343 4.008670 2.152721 10 Cl 3.340917 5.433192 4.635763 3.323552 2.854554 6 7 8 9 10 6 C 0.000000 7 Cl 2.848088 0.000000 8 H 2.162594 2.412644 0.000000 9 H 1.078732 3.750961 2.464239 0.000000 10 Cl 1.837701 3.353492 3.753366 2.410522 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8928897 0.5239353 0.4579535 Leave Link 202 at Sat Feb 6 19:38:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1221.3876324795 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:38:32 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:32 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:38:32 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46507266527 Leave Link 401 at Sat Feb 6 19:38:34 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25600419824 DIIS: error= 6.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25600419824 IErMin= 1 ErrMin= 6.94D-03 ErrMax= 6.94D-03 EMaxC= 1.00D-01 BMatC= 7.63D-03 BMatP= 7.63D-03 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 GapD= 0.118 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.74D-03 MaxDP=3.81D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.25978650398 Delta-E= -0.003782305734 Rises=F Damp=F DIIS: error= 2.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.25978650398 IErMin= 2 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 7.63D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.374D-01 0.963D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.365D-01 0.963D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=6.94D-04 MaxDP=1.54D-02 DE=-3.78D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25573790938 Delta-E= 0.004048594596 Rises=F Damp=F DIIS: error= 1.38D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.25978650398 IErMin= 2 ErrMin= 2.31D-03 ErrMax= 1.38D-02 EMaxC= 1.00D-01 BMatC= 7.85D-03 BMatP= 3.11D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.888D+00 0.112D+00 Coeff: 0.000D+00 0.888D+00 0.112D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=4.02D-04 MaxDP=6.54D-03 DE= 4.05D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25968126454 Delta-E= -0.003943355163 Rises=F Damp=F DIIS: error= 3.37D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.25978650398 IErMin= 2 ErrMin= 2.31D-03 ErrMax= 3.37D-03 EMaxC= 1.00D-01 BMatC= 5.91D-04 BMatP= 3.11D-04 IDIUse=3 WtCom= 1.47D-01 WtEn= 8.53D-01 Coeff-Com: -0.716D-02 0.539D+00-0.321D-01 0.501D+00 Coeff-En: 0.000D+00 0.559D+00 0.000D+00 0.441D+00 Coeff: -0.105D-02 0.556D+00-0.472D-02 0.450D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=6.05D-03 DE=-3.94D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26005604975 Delta-E= -0.000374785202 Rises=F Damp=F DIIS: error= 9.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26005604975 IErMin= 5 ErrMin= 9.08D-04 ErrMax= 9.08D-04 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 3.11D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.08D-03 Coeff-Com: -0.787D-03-0.892D-02 0.104D+00-0.149D+00 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.629D-01 0.937D+00 Coeff: -0.780D-03-0.883D-02 0.103D+00-0.147D+00 0.105D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=8.93D-04 DE=-3.75D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26007394945 Delta-E= -0.000017899703 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26007394945 IErMin= 6 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 3.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.545D-01 0.690D-01-0.140D+00 0.662D+00 0.463D+00 Coeff: 0.171D-03-0.545D-01 0.690D-01-0.140D+00 0.662D+00 0.463D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=2.89D-04 DE=-1.79D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26007483419 Delta-E= -0.000000884742 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26007483419 IErMin= 7 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 6.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.148D-01 0.101D-01-0.258D-01 0.724D-01 0.140D+00 Coeff-Com: 0.818D+00 Coeff: 0.124D-03-0.148D-01 0.101D-01-0.258D-01 0.724D-01 0.140D+00 Coeff: 0.818D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=6.46D-05 DE=-8.85D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26007491293 Delta-E= -0.000000078733 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26007491293 IErMin= 8 ErrMin= 9.00D-06 ErrMax= 9.00D-06 EMaxC= 1.00D-01 BMatC= 6.88D-09 BMatP= 3.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-04 0.844D-03-0.451D-02 0.658D-02-0.512D-01 0.608D-02 Coeff-Com: 0.358D+00 0.684D+00 Coeff: 0.279D-04 0.844D-03-0.451D-02 0.658D-02-0.512D-01 0.608D-02 Coeff: 0.358D+00 0.684D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=4.09D-05 DE=-7.87D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26007493653 Delta-E= -0.000000023607 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26007493653 IErMin= 9 ErrMin= 6.23D-06 ErrMax= 6.23D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 6.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04 0.558D-02-0.566D-02 0.118D-01-0.469D-01-0.443D-01 Coeff-Com: -0.145D+00 0.280D+00 0.945D+00 Coeff: -0.315D-04 0.558D-02-0.566D-02 0.118D-01-0.469D-01-0.443D-01 Coeff: -0.145D+00 0.280D+00 0.945D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=4.55D-05 DE=-2.36D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26007494926 Delta-E= -0.000000012724 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26007494926 IErMin=10 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 7.09D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-04 0.202D-02-0.876D-03 0.281D-02-0.494D-02-0.202D-01 Coeff-Com: -0.164D+00-0.577D-01 0.415D+00 0.828D+00 Coeff: -0.193D-04 0.202D-02-0.876D-03 0.281D-02-0.494D-02-0.202D-01 Coeff: -0.164D+00-0.577D-01 0.415D+00 0.828D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.52D-05 DE=-1.27D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26007495257 Delta-E= -0.000000003316 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26007495257 IErMin=11 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 7.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-05-0.971D-03 0.152D-02-0.264D-02 0.133D-01 0.516D-02 Coeff-Com: -0.247D-01-0.112D+00-0.123D+00 0.358D+00 0.885D+00 Coeff: 0.220D-05-0.971D-03 0.152D-02-0.264D-02 0.133D-01 0.516D-02 Coeff: -0.247D-01-0.112D+00-0.123D+00 0.358D+00 0.885D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.11D-07 MaxDP=1.34D-05 DE=-3.32D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26007495318 Delta-E= -0.000000000608 Rises=F Damp=F DIIS: error= 7.44D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26007495318 IErMin=12 ErrMin= 7.44D-07 ErrMax= 7.44D-07 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-05-0.392D-03 0.301D-03-0.684D-03 0.300D-02 0.310D-02 Coeff-Com: 0.155D-01-0.171D-01-0.671D-01-0.243D-01 0.181D+00 0.906D+00 Coeff: 0.227D-05-0.392D-03 0.301D-03-0.684D-03 0.300D-02 0.310D-02 Coeff: 0.155D-01-0.171D-01-0.671D-01-0.243D-01 0.181D+00 0.906D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.25D-06 DE=-6.08D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26007495322 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 8.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26007495322 IErMin=13 ErrMin= 8.17D-08 ErrMax= 8.17D-08 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 3.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-06-0.237D-04-0.625D-04 0.590D-04-0.467D-03 0.478D-03 Coeff-Com: 0.816D-02 0.693D-02-0.656D-02-0.536D-01-0.466D-01 0.303D+00 Coeff-Com: 0.788D+00 Coeff: 0.467D-06-0.237D-04-0.625D-04 0.590D-04-0.467D-03 0.478D-03 Coeff: 0.816D-02 0.693D-02-0.656D-02-0.536D-01-0.466D-01 0.303D+00 Coeff: 0.788D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=4.89D-07 DE=-4.18D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26007495321 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26007495322 IErMin=14 ErrMin= 1.83D-08 ErrMax= 1.83D-08 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-07 0.343D-04-0.629D-04 0.111D-03-0.541D-03-0.175D-03 Coeff-Com: 0.153D-02 0.467D-02 0.489D-02-0.188D-01-0.377D-01 0.202D-01 Coeff-Com: 0.291D+00 0.735D+00 Coeff: -0.698D-07 0.343D-04-0.629D-04 0.111D-03-0.541D-03-0.175D-03 Coeff: 0.153D-02 0.467D-02 0.489D-02-0.188D-01-0.377D-01 0.202D-01 Coeff: 0.291D+00 0.735D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.76D-07 DE= 1.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26007495323 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26007495323 IErMin=14 ErrMin= 1.83D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 1.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-07 0.165D-04-0.152D-04 0.370D-04-0.120D-03-0.156D-03 Coeff-Com: -0.967D-03 0.440D-03 0.311D-02 0.305D-02-0.504D-02-0.546D-01 Coeff-Com: -0.493D-01 0.312D+00 0.792D+00 Coeff: -0.973D-07 0.165D-04-0.152D-04 0.370D-04-0.120D-03-0.156D-03 Coeff: -0.967D-03 0.440D-03 0.311D-02 0.305D-02-0.504D-02-0.546D-01 Coeff: -0.493D-01 0.312D+00 0.792D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.59D-09 MaxDP=6.83D-08 DE=-2.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26007495 A.U. after 15 cycles Convg = 0.5589D-08 -V/T = 2.0036 KE= 3.854192453979D+03 PE=-1.166622107248D+04 EE= 2.722380911068D+03 Leave Link 502 at Sat Feb 6 19:39:03 2010, MaxMem= 33554432 cpu: 28.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:39:03 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:39:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:39:10 2010, MaxMem= 33554432 cpu: 6.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.06003489D+00 5.53062651D-01 3.91181910D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.005242117 0.007104785 -0.002105504 2 17 0.001517246 -0.001917170 0.001092979 3 17 0.000784735 -0.000851329 0.000186973 4 17 0.001238609 -0.000990179 -0.000078282 5 6 0.002559235 -0.000112353 -0.000851187 6 6 0.000465924 0.000333707 0.001627769 7 17 -0.000535520 -0.001073611 0.000092071 8 1 -0.000366193 -0.000604214 -0.000928909 9 1 0.000208514 -0.000766748 0.000228559 10 17 -0.000630434 -0.001122888 0.000735533 ------------------------------------------------------------------- Cartesian Forces: Max 0.007104785 RMS 0.001909774 Leave Link 716 at Sat Feb 6 19:39:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001846100 RMS 0.000917154 Search for a local minimum. Step number 17 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91715D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 16 17 14 DE= 1.02D-04 DEPred=-1.46D-07 R=-6.98D+02 Trust test=-6.98D+02 RLast= 2.82D-01 DXMaxT set to 1.78D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.87991. Iteration 1 RMS(Cart)= 0.05129363 RMS(Int)= 0.00296171 Iteration 2 RMS(Cart)= 0.00291825 RMS(Int)= 0.00021430 Iteration 3 RMS(Cart)= 0.00001575 RMS(Int)= 0.00021362 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32319 0.00178 0.02079 0.00000 0.02079 4.34397 R2 4.41031 -0.00084 -0.01745 0.00000 -0.01745 4.39286 R3 4.22148 0.00133 0.01713 0.00000 0.01713 4.23861 R4 3.58205 -0.00185 0.00158 0.00000 0.00155 3.58360 R5 3.62697 -0.00180 -0.02665 0.00000 -0.02661 3.60036 R6 2.67731 -0.00144 -0.00269 0.00000 -0.00270 2.67461 R7 3.47491 -0.00077 -0.00751 0.00000 -0.00751 3.46740 R8 2.03964 -0.00024 -0.00038 0.00000 -0.00038 2.03926 R9 2.03851 -0.00042 0.00020 0.00000 0.00020 2.03871 R10 3.47275 -0.00133 -0.00624 0.00000 -0.00624 3.46651 A1 1.51088 -0.00065 0.00658 0.00000 0.00620 1.51708 A2 1.60087 -0.00142 -0.02337 0.00000 -0.02337 1.57749 A3 2.64620 -0.00091 0.05970 0.00000 0.05917 2.70537 A4 2.81597 0.00126 -0.04325 0.00000 -0.04257 2.77341 A5 1.50630 0.00104 0.00142 0.00000 0.00139 1.50769 A6 1.46896 0.00121 0.02467 0.00000 0.02435 1.49331 A7 1.72022 0.00094 -0.02379 0.00000 -0.02391 1.69631 A8 1.66417 0.00090 0.01187 0.00000 0.01201 1.67618 A9 2.15628 -0.00076 0.00855 0.00000 0.00857 2.16486 A10 1.91476 -0.00015 -0.00761 0.00000 -0.00765 1.90711 A11 2.12070 -0.00006 0.01246 0.00000 0.01280 2.13350 A12 2.08515 0.00013 -0.01406 0.00000 -0.01442 2.07073 A13 1.89768 0.00046 0.00486 0.00000 0.00486 1.90254 A14 1.91216 -0.00009 -0.00514 0.00000 -0.00508 1.90708 A15 2.19116 -0.00073 -0.01427 0.00000 -0.01428 2.17688 A16 2.07000 -0.00002 -0.00167 0.00000 -0.00135 2.06865 A17 2.13036 0.00004 0.00385 0.00000 0.00355 2.13392 A18 1.89681 0.00047 0.00543 0.00000 0.00544 1.90225 D1 1.46788 -0.00180 -0.02490 0.00000 -0.02457 1.44331 D2 -0.80621 -0.00157 -0.03251 0.00000 -0.03214 -0.83836 D3 2.79037 -0.00071 -0.04228 0.00000 -0.04227 2.74810 D4 0.51628 -0.00048 -0.04988 0.00000 -0.04985 0.46643 D5 -0.45258 0.00028 0.03444 0.00000 0.03438 -0.41820 D6 -2.72667 0.00050 0.02683 0.00000 0.02680 -2.69987 D7 0.65730 -0.00014 0.12866 0.00000 0.12903 0.78633 D8 -1.64978 0.00001 0.14186 0.00000 0.14221 -1.50757 D9 -0.40046 0.00024 -0.02543 0.00000 -0.02549 -0.42594 D10 -2.70754 0.00039 -0.01223 0.00000 -0.01230 -2.71985 D11 2.60901 -0.00042 0.04538 0.00000 0.04538 2.65439 D12 0.30192 -0.00027 0.05859 0.00000 0.05857 0.36049 D13 -2.47756 -0.00097 0.00192 0.00000 0.00187 -2.47568 D14 -0.02483 0.00001 0.01643 0.00000 0.01643 -0.00841 D15 -0.01373 0.00010 0.00884 0.00000 0.00876 -0.00497 D16 2.43899 0.00107 0.02336 0.00000 0.02332 2.46231 Item Value Threshold Converged? Maximum Force 0.001846 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.226985 0.001800 NO RMS Displacement 0.053338 0.001200 NO Predicted change in Energy=-1.121623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:10 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.935293 0.331636 0.009331 2 17 0 -1.203074 -1.950463 0.076314 3 17 0 -3.255209 0.477480 -0.012934 4 17 0 1.292321 0.082950 -0.073364 5 6 0 -0.951751 2.085993 0.729149 6 6 0 -0.964906 2.105198 -0.686002 7 17 0 0.423745 2.808597 1.705157 8 1 0 -1.879175 2.245538 1.257305 9 1 0 -1.903553 2.274261 -1.190239 10 17 0 0.385454 2.865442 -1.667619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.298732 0.000000 3 Cl 2.324603 3.180271 0.000000 4 Cl 2.242977 3.222448 4.565012 0.000000 5 C 1.896359 4.096624 2.905842 3.113209 0.000000 6 C 1.905226 4.133550 2.889287 3.091906 1.415342 7 Cl 3.295170 5.286617 4.681949 3.368488 1.834867 8 H 2.472120 4.411154 2.575462 4.062740 1.079128 9 H 2.479976 4.465771 2.538000 4.032723 2.150680 10 Cl 3.313111 5.362617 4.657765 3.332615 2.853096 6 7 8 9 10 6 C 0.000000 7 Cl 2.853201 0.000000 8 H 2.152214 2.412685 0.000000 9 H 1.078840 3.753019 2.447834 0.000000 10 Cl 1.834397 3.373472 3.750734 2.411833 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8896094 0.5259254 0.4592344 Leave Link 202 at Sat Feb 6 19:39:10 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.0973601058 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:39:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:11 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:39:11 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46526578135 Leave Link 401 at Sat Feb 6 19:39:12 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25822547259 DIIS: error= 4.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25822547259 IErMin= 1 ErrMin= 4.86D-03 ErrMax= 4.86D-03 EMaxC= 1.00D-01 BMatC= 3.61D-03 BMatP= 3.61D-03 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 GapD= 0.118 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.20D-03 MaxDP=2.62D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.25999616022 Delta-E= -0.001770687628 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.25999616022 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 3.61D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: 0.639D-01 0.936D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.625D-01 0.937D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=5.60D-04 MaxDP=1.27D-02 DE=-1.77D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25734250873 Delta-E= 0.002653651492 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.25999616022 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 1.11D-02 EMaxC= 1.00D-01 BMatC= 5.23D-03 BMatP= 2.31D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.884D+00 0.116D+00 Coeff: 0.000D+00 0.884D+00 0.116D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=5.22D-03 DE= 2.65D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25990079993 Delta-E= -0.002558291204 Rises=F Damp=F DIIS: error= 2.96D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.25999616022 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.96D-03 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 2.31D-04 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.723D-02 0.544D+00-0.302D-01 0.494D+00 Coeff-En: 0.000D+00 0.575D+00 0.000D+00 0.425D+00 Coeff: -0.112D-02 0.570D+00-0.469D-02 0.436D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=4.78D-03 DE=-2.56D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26017282057 Delta-E= -0.000272020642 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26017282057 IErMin= 5 ErrMin= 4.08D-04 ErrMax= 4.08D-04 EMaxC= 1.00D-01 BMatC= 7.78D-06 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: -0.130D-02 0.301D-01 0.744D-01-0.114D+00 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.130D-02 0.300D-01 0.741D-01-0.113D+00 0.101D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=5.35D-04 DE=-2.72D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26017758897 Delta-E= -0.000004768398 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26017758897 IErMin= 6 ErrMin= 5.75D-05 ErrMax= 5.75D-05 EMaxC= 1.00D-01 BMatC= 5.39D-07 BMatP= 7.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.510D-01 0.457D-01-0.128D+00 0.634D+00 0.499D+00 Coeff: 0.132D-03-0.510D-01 0.457D-01-0.128D+00 0.634D+00 0.499D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.61D-06 MaxDP=2.37D-04 DE=-4.77D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26017816808 Delta-E= -0.000000579106 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26017816808 IErMin= 7 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 5.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.207D-01 0.620D-02-0.301D-01 0.132D+00 0.185D+00 Coeff-Com: 0.728D+00 Coeff: 0.151D-03-0.207D-01 0.620D-02-0.301D-01 0.132D+00 0.185D+00 Coeff: 0.728D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=4.18D-05 DE=-5.79D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26017822327 Delta-E= -0.000000055192 Rises=F Damp=F DIIS: error= 9.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26017822327 IErMin= 8 ErrMin= 9.57D-06 ErrMax= 9.57D-06 EMaxC= 1.00D-01 BMatC= 7.06D-09 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04 0.690D-03-0.326D-02 0.650D-02-0.479D-01-0.880D-02 Coeff-Com: 0.255D+00 0.798D+00 Coeff: 0.287D-04 0.690D-03-0.326D-02 0.650D-02-0.479D-01-0.880D-02 Coeff: 0.255D+00 0.798D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=3.49D-05 DE=-5.52D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26017823873 Delta-E= -0.000000015457 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26017823873 IErMin= 9 ErrMin= 4.66D-06 ErrMax= 4.66D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 7.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04 0.624D-02-0.287D-02 0.109D-01-0.615D-01-0.566D-01 Coeff-Com: -0.894D-01 0.403D+00 0.790D+00 Coeff: -0.269D-04 0.624D-02-0.287D-02 0.109D-01-0.615D-01-0.566D-01 Coeff: -0.894D-01 0.403D+00 0.790D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.83D-05 DE=-1.55D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26017824461 Delta-E= -0.000000005882 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26017824461 IErMin=10 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 5.06D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-04 0.214D-02-0.284D-03 0.233D-02-0.644D-02-0.177D-01 Coeff-Com: -0.122D+00-0.104D+00 0.300D+00 0.946D+00 Coeff: -0.195D-04 0.214D-02-0.284D-03 0.233D-02-0.644D-02-0.177D-01 Coeff: -0.122D+00-0.104D+00 0.300D+00 0.946D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.25D-07 MaxDP=2.08D-05 DE=-5.88D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26017824661 Delta-E= -0.000000001999 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26017824661 IErMin=11 ErrMin= 9.48D-07 ErrMax= 9.48D-07 EMaxC= 1.00D-01 BMatC= 7.80D-11 BMatP= 5.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-06-0.711D-03 0.435D-03-0.149D-02 0.125D-01 0.701D-02 Coeff-Com: -0.206D-01-0.134D+00-0.841D-01 0.345D+00 0.876D+00 Coeff: -0.758D-06-0.711D-03 0.435D-03-0.149D-02 0.125D-01 0.701D-02 Coeff: -0.206D-01-0.134D+00-0.841D-01 0.345D+00 0.876D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=8.61D-06 DE=-2.00D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26017824688 Delta-E= -0.000000000272 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26017824688 IErMin=12 ErrMin= 5.67D-07 ErrMax= 5.67D-07 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 7.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-05-0.701D-03 0.324D-03-0.119D-02 0.689D-02 0.585D-02 Coeff-Com: 0.978D-02-0.452D-01-0.793D-01 0.524D-02 0.384D+00 0.715D+00 Coeff: 0.319D-05-0.701D-03 0.324D-03-0.119D-02 0.689D-02 0.585D-02 Coeff: 0.978D-02-0.452D-01-0.793D-01 0.524D-02 0.384D+00 0.715D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.95D-08 MaxDP=1.98D-06 DE=-2.72D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26017824689 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26017824689 IErMin=13 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.769D-06-0.886D-04 0.351D-04-0.122D-03 0.157D-03 0.603D-03 Coeff-Com: 0.562D-02 0.397D-02-0.991D-02-0.437D-01 0.400D-02 0.184D+00 Coeff-Com: 0.856D+00 Coeff: 0.769D-06-0.886D-04 0.351D-04-0.122D-03 0.157D-03 0.603D-03 Coeff: 0.562D-02 0.397D-02-0.991D-02-0.437D-01 0.400D-02 0.184D+00 Coeff: 0.856D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=3.84D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26017824692 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 7.27D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26017824692 IErMin=14 ErrMin= 7.27D-08 ErrMax= 7.27D-08 EMaxC= 1.00D-01 BMatC= 3.39D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-07 0.453D-04-0.343D-04 0.109D-03-0.762D-03-0.411D-03 Coeff-Com: 0.134D-02 0.702D-02 0.507D-02-0.199D-01-0.434D-01-0.123D-01 Coeff-Com: 0.385D+00 0.679D+00 Coeff: -0.597D-07 0.453D-04-0.343D-04 0.109D-03-0.762D-03-0.411D-03 Coeff: 0.134D-02 0.702D-02 0.507D-02-0.199D-01-0.434D-01-0.123D-01 Coeff: 0.385D+00 0.679D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.42D-09 MaxDP=1.26D-07 DE=-3.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26017825 A.U. after 14 cycles Convg = 0.8424D-08 -V/T = 2.0036 KE= 3.854203699095D+03 PE=-1.166765983175D+04 EE= 2.723098594301D+03 Leave Link 502 at Sat Feb 6 19:39:39 2010, MaxMem= 33554432 cpu: 26.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:39:40 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:39:40 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:39:47 2010, MaxMem= 33554432 cpu: 7.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.05103358D+00 5.91317304D-01 1.01131139D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001282443 0.001793963 -0.000628306 2 17 0.000404518 -0.000481020 0.000370936 3 17 0.000228816 -0.000256110 0.000007164 4 17 0.000256447 -0.000312883 -0.000057046 5 6 0.000497520 -0.000116272 -0.000036488 6 6 0.000509907 0.000086970 0.000324016 7 17 -0.000273625 -0.000279403 -0.000108832 8 1 -0.000079958 -0.000111708 -0.000156527 9 1 0.000014189 -0.000102334 0.000125509 10 17 -0.000275372 -0.000221202 0.000159575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793963 RMS 0.000486312 Leave Link 716 at Sat Feb 6 19:39:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000541242 RMS 0.000259437 Search for a local minimum. Step number 18 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25944D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 16 14 17 18 Eigenvalues --- -0.01505 0.00106 0.00956 0.02387 0.03008 Eigenvalues --- 0.03363 0.04307 0.05338 0.06821 0.07090 Eigenvalues --- 0.08651 0.10914 0.11331 0.11604 0.13533 Eigenvalues --- 0.15463 0.17820 0.19685 0.24435 0.27639 Eigenvalues --- 0.30518 0.36353 0.37178 0.378101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is -1.50D-02 should be greater than 0.000000 Eigenvector: D1 A4 A3 D10 D4 1 0.42251 -0.35320 0.34468 -0.28335 -0.28046 D2 D9 D7 D5 D8 1 0.26217 -0.23519 0.21146 0.17071 0.16330 Use linear search instead of GDIIS. RFO step: Lambda=-9.73405672D-05 EMin= 1.50457620D-02 Quartic linear search produced a step of 0.00385. Iteration 1 RMS(Cart)= 0.01855044 RMS(Int)= 0.00040839 Iteration 2 RMS(Cart)= 0.00037865 RMS(Int)= 0.00017531 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00017531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34397 0.00044 0.00008 0.00930 0.00938 4.35335 R2 4.39286 -0.00024 -0.00007 -0.01136 -0.01143 4.38143 R3 4.23861 0.00029 0.00007 0.00301 0.00307 4.24168 R4 3.58360 -0.00046 0.00001 -0.00807 -0.00809 3.57551 R5 3.60036 -0.00034 -0.00010 -0.00399 -0.00406 3.59629 R6 2.67461 -0.00032 -0.00001 0.00132 0.00130 2.67591 R7 3.46740 -0.00037 -0.00003 -0.00481 -0.00484 3.46256 R8 2.03926 -0.00003 0.00000 0.00015 0.00015 2.03941 R9 2.03871 -0.00009 0.00000 -0.00020 -0.00019 2.03852 R10 3.46651 -0.00037 -0.00002 -0.00389 -0.00392 3.46259 A1 1.51708 -0.00022 0.00002 0.00063 0.00103 1.51811 A2 1.57749 -0.00044 -0.00009 -0.01458 -0.01474 1.56275 A3 2.70537 -0.00049 0.00023 -0.02398 -0.02421 2.68116 A4 2.77341 0.00054 -0.00016 0.02671 0.02698 2.80039 A5 1.50769 0.00023 0.00001 0.00846 0.00872 1.51641 A6 1.49331 0.00037 0.00009 0.00603 0.00616 1.49947 A7 1.69631 0.00044 -0.00009 0.01155 0.01133 1.70764 A8 1.67618 0.00026 0.00005 0.00309 0.00321 1.67939 A9 2.16486 -0.00014 0.00003 -0.00401 -0.00396 2.16089 A10 1.90711 -0.00004 -0.00003 -0.00465 -0.00473 1.90238 A11 2.13350 -0.00016 0.00005 0.00450 0.00481 2.13831 A12 2.07073 0.00015 -0.00006 0.00216 0.00181 2.07254 A13 1.90254 0.00009 0.00002 -0.00017 -0.00019 1.90235 A14 1.90708 -0.00005 -0.00002 -0.00174 -0.00172 1.90536 A15 2.17688 -0.00005 -0.00005 0.00043 0.00035 2.17723 A16 2.06865 -0.00019 -0.00001 -0.00180 -0.00154 2.06710 A17 2.13392 0.00020 0.00001 0.00660 0.00636 2.14028 A18 1.90225 0.00005 0.00002 -0.00190 -0.00189 1.90036 D1 1.44331 -0.00043 -0.00009 -0.04219 -0.04190 1.40141 D2 -0.83836 -0.00038 -0.00012 -0.03220 -0.03193 -0.87029 D3 2.74810 -0.00015 -0.00016 -0.00611 -0.00637 2.74172 D4 0.46643 -0.00011 -0.00019 0.00388 0.00359 0.47003 D5 -0.41820 0.00006 0.00013 -0.01363 -0.01353 -0.43173 D6 -2.69987 0.00010 0.00010 -0.00364 -0.00356 -2.70343 D7 0.78633 -0.00005 0.00050 -0.00165 -0.00093 0.78541 D8 -1.50757 -0.00003 0.00055 0.00312 0.00387 -1.50370 D9 -0.42594 0.00015 -0.00010 0.00777 0.00772 -0.41822 D10 -2.71985 0.00017 -0.00005 0.01254 0.01252 -2.70733 D11 2.65439 -0.00016 0.00017 -0.01162 -0.01145 2.64294 D12 0.36049 -0.00014 0.00023 -0.00685 -0.00665 0.35384 D13 -2.47568 -0.00014 0.00001 -0.00758 -0.00762 -2.48330 D14 -0.00841 -0.00002 0.00006 -0.00355 -0.00349 -0.01190 D15 -0.00497 0.00005 0.00003 0.00328 0.00325 -0.00172 D16 2.46231 0.00017 0.00009 0.00731 0.00738 2.46968 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.081725 0.001800 NO RMS Displacement 0.018803 0.001200 NO Predicted change in Energy=-1.105644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.938511 0.340405 0.001994 2 17 0 -1.191775 -1.946304 0.119561 3 17 0 -3.253071 0.471965 -0.032720 4 17 0 1.287397 0.070370 -0.101225 5 6 0 -0.953166 2.087049 0.729311 6 6 0 -0.963206 2.114434 -0.686419 7 17 0 0.419192 2.791189 1.718337 8 1 0 -1.881536 2.239687 1.258007 9 1 0 -1.901535 2.285847 -1.190233 10 17 0 0.384769 2.871993 -1.669516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.303694 0.000000 3 Cl 2.318555 3.181219 0.000000 4 Cl 2.244603 3.203438 4.558708 0.000000 5 C 1.892080 4.086155 2.911829 3.126805 0.000000 6 C 1.903076 4.146256 2.892837 3.096104 1.416030 7 Cl 3.285655 5.253107 4.683003 3.386361 1.832308 8 H 2.464576 4.392533 2.583007 4.073768 1.079207 9 H 2.476603 4.486693 2.540994 4.032811 2.150249 10 Cl 3.309675 5.376083 4.655439 3.335171 2.856673 6 7 8 9 10 6 C 0.000000 7 Cl 2.855148 0.000000 8 H 2.154022 2.410271 0.000000 9 H 1.078737 3.755120 2.448757 0.000000 10 Cl 1.832324 3.388991 3.755841 2.408416 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8856294 0.5267410 0.4605945 Leave Link 202 at Sat Feb 6 19:39:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.3486316765 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:39:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:48 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:39:48 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46472051808 Leave Link 401 at Sat Feb 6 19:39:49 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25996088108 DIIS: error= 1.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25996088108 IErMin= 1 ErrMin= 1.63D-03 ErrMax= 1.63D-03 EMaxC= 1.00D-01 BMatC= 5.21D-04 BMatP= 5.21D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.07D-04 MaxDP=6.13D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26018306552 Delta-E= -0.000222184433 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26018306552 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 6.38D-05 BMatP= 5.21D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: 0.118D+00 0.882D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.116D+00 0.884D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=5.40D-03 DE=-2.22D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25942134811 Delta-E= 0.000761717411 Rises=F Damp=F DIIS: error= 5.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26018306552 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 5.97D-03 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 6.38D-05 IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 Coeff-Com: -0.306D-02 0.834D+00 0.169D+00 Coeff-En: 0.000D+00 0.886D+00 0.114D+00 Coeff: -0.351D-03 0.880D+00 0.120D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=2.47D-03 DE= 7.62D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26014283265 Delta-E= -0.000721484540 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26018306552 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 6.38D-05 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: -0.658D-02 0.547D+00-0.444D-01 0.504D+00 Coeff-En: 0.000D+00 0.609D+00 0.000D+00 0.391D+00 Coeff: -0.125D-02 0.597D+00-0.846D-02 0.412D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.67D-05 MaxDP=1.77D-03 DE=-7.21D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26022363698 Delta-E= -0.000080804331 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26022363698 IErMin= 5 ErrMin= 3.17D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 6.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.150D-01 0.457D-01-0.157D+00 0.110D+01 Coeff: -0.111D-02 0.150D-01 0.457D-01-0.157D+00 0.110D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=9.18D-06 MaxDP=1.29D-04 DE=-8.08D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26022390851 Delta-E= -0.000000271530 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26022390851 IErMin= 6 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.594D-01 0.270D-01-0.144D+00 0.602D+00 0.574D+00 Coeff: 0.239D-03-0.594D-01 0.270D-01-0.144D+00 0.602D+00 0.574D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=5.79D-05 DE=-2.72D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26022397755 Delta-E= -0.000000069047 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26022397755 IErMin= 7 ErrMin= 6.82D-06 ErrMax= 6.82D-06 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 5.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.184D-01-0.434D-03-0.163D-01 0.139D-01 0.173D+00 Coeff-Com: 0.848D+00 Coeff: 0.203D-03-0.184D-01-0.434D-03-0.163D-01 0.139D-01 0.173D+00 Coeff: 0.848D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.97D-05 DE=-6.90D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26022398582 Delta-E= -0.000000008265 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26022398582 IErMin= 8 ErrMin= 6.36D-06 ErrMax= 6.36D-06 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 4.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-04 0.264D-02-0.299D-02 0.148D-01-0.940D-01-0.270D-01 Coeff-Com: 0.346D+00 0.761D+00 Coeff: 0.486D-04 0.264D-02-0.299D-02 0.148D-01-0.940D-01-0.270D-01 Coeff: 0.346D+00 0.761D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=1.01D-05 DE=-8.26D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26022398860 Delta-E= -0.000000002786 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26022398860 IErMin= 9 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.531D-02-0.125D-02 0.113D-01-0.554D-01-0.541D-01 Coeff-Com: -0.504D-03 0.426D+00 0.669D+00 Coeff: -0.169D-04 0.531D-02-0.125D-02 0.113D-01-0.554D-01-0.541D-01 Coeff: -0.504D-03 0.426D+00 0.669D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=3.64D-06 DE=-2.79D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26022398905 Delta-E= -0.000000000446 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26022398905 IErMin=10 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 8.79D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.160D-02-0.427D-03 0.270D-02-0.740D-02-0.149D-01 Coeff-Com: -0.413D-01 0.523D-01 0.215D+00 0.792D+00 Coeff: -0.120D-04 0.160D-02-0.427D-03 0.270D-02-0.740D-02-0.149D-01 Coeff: -0.413D-01 0.523D-01 0.215D+00 0.792D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=2.10D-06 DE=-4.46D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26022398915 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26022398915 IErMin=11 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 8.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-05-0.370D-03 0.270D-05-0.940D-03 0.764D-02 0.448D-02 Coeff-Com: -0.165D-01-0.640D-01-0.491D-01 0.338D+00 0.781D+00 Coeff: -0.161D-05-0.370D-03 0.270D-05-0.940D-03 0.764D-02 0.448D-02 Coeff: -0.165D-01-0.640D-01-0.491D-01 0.338D+00 0.781D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=1.40D-06 DE=-1.01D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26022398916 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26022398916 IErMin=12 ErrMin= 2.24D-07 ErrMax= 2.24D-07 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 4.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-05-0.709D-03 0.231D-03-0.146D-02 0.604D-02 0.665D-02 Coeff-Com: 0.516D-02-0.426D-01-0.866D-01-0.112D+00 0.331D+00 0.895D+00 Coeff: 0.336D-05-0.709D-03 0.231D-03-0.146D-02 0.604D-02 0.665D-02 Coeff: 0.516D-02-0.426D-01-0.866D-01-0.112D+00 0.331D+00 0.895D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=1.02D-06 DE=-1.18D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26022398918 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.93D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26022398918 IErMin=13 ErrMin= 6.93D-08 ErrMax= 6.93D-08 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 3.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-05-0.210D-03 0.965D-04-0.384D-03 0.564D-03 0.171D-02 Coeff-Com: 0.684D-02-0.278D-02-0.272D-01-0.141D+00-0.353D-01 0.377D+00 Coeff-Com: 0.821D+00 Coeff: 0.170D-05-0.210D-03 0.965D-04-0.384D-03 0.564D-03 0.171D-02 Coeff: 0.684D-02-0.278D-02-0.272D-01-0.141D+00-0.353D-01 0.377D+00 Coeff: 0.821D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=5.03D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26022398917 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.60D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26022398918 IErMin=14 ErrMin= 4.60D-08 ErrMax= 4.60D-08 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 2.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-06 0.112D-03-0.404D-04 0.271D-03-0.140D-02-0.111D-02 Coeff-Com: 0.140D-02 0.101D-01 0.127D-01-0.239D-01-0.932D-01-0.103D+00 Coeff-Com: 0.324D+00 0.874D+00 Coeff: -0.286D-06 0.112D-03-0.404D-04 0.271D-03-0.140D-02-0.111D-02 Coeff: 0.140D-02 0.101D-01 0.127D-01-0.239D-01-0.932D-01-0.103D+00 Coeff: 0.324D+00 0.874D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.05D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26022398915 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 2.74D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.26022398918 IErMin=15 ErrMin= 2.74D-09 ErrMax= 2.74D-09 EMaxC= 1.00D-01 BMatC= 2.67D-15 BMatP= 1.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-06 0.538D-04-0.226D-04 0.123D-03-0.495D-03-0.496D-03 Coeff-Com: -0.858D-04 0.338D-02 0.649D-02 0.482D-02-0.272D-01-0.671D-01 Coeff-Com: 0.333D-01 0.292D+00 0.755D+00 Coeff: -0.228D-06 0.538D-04-0.226D-04 0.123D-03-0.495D-03-0.496D-03 Coeff: -0.858D-04 0.338D-02 0.649D-02 0.482D-02-0.272D-01-0.671D-01 Coeff: 0.333D-01 0.292D+00 0.755D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.87D-09 MaxDP=2.47D-08 DE= 2.00D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26022399 A.U. after 15 cycles Convg = 0.1872D-08 -V/T = 2.0036 KE= 3.854212074065D+03 PE=-1.166816909128D+04 EE= 2.723348161553D+03 Leave Link 502 at Sat Feb 6 19:40:16 2010, MaxMem= 33554432 cpu: 27.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:40:17 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:40:17 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:40:23 2010, MaxMem= 33554432 cpu: 6.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.04472758D+00 6.10775374D-01 6.60091361D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000138074 -0.001297968 -0.000033947 2 17 -0.000241273 -0.000071409 0.000408024 3 17 -0.000229180 0.000111994 -0.000281522 4 17 0.000340434 0.000850910 -0.000245809 5 6 0.000221670 -0.000498496 -0.000495405 6 6 -0.000424769 0.000194503 0.000579168 7 17 0.000466160 0.000111229 -0.000115758 8 1 -0.000181694 0.000317309 -0.000456386 9 1 -0.000233300 0.000083606 0.000280104 10 17 0.000420026 0.000198324 0.000361530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297968 RMS 0.000414229 Leave Link 716 at Sat Feb 6 19:40:23 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001272056 RMS 0.000471179 Search for a local minimum. Step number 19 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47118D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 16 14 17 18 19 DE= -4.57D-05 DEPred=-1.11D-04 R= 4.14D-01 Trust test= 4.14D-01 RLast= 7.63D-02 DXMaxT set to 1.78D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.00930 0.00063 0.00791 0.01475 0.02954 Eigenvalues --- 0.03483 0.04364 0.05714 0.06508 0.07955 Eigenvalues --- 0.08336 0.09420 0.11447 0.12457 0.14120 Eigenvalues --- 0.14920 0.17974 0.20069 0.23110 0.27566 Eigenvalues --- 0.29680 0.35237 0.37171 0.379361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is -9.30D-03 should be greater than 0.000000 Eigenvector: D8 A4 A3 D12 D5 1 0.37922 -0.35077 0.34887 0.29654 0.27413 D1 D6 D7 D2 D9 1 0.26037 0.25435 0.25337 0.24059 -0.21946 RFO step: Lambda=-9.43500183D-03 EMin=-9.30075727D-03 Quartic linear search produced a step of -0.06135. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.05264350 RMS(Int)= 0.00259058 Iteration 2 RMS(Cart)= 0.00235581 RMS(Int)= 0.00064492 Iteration 3 RMS(Cart)= 0.00001688 RMS(Int)= 0.00064481 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00064481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35335 0.00012 -0.00058 0.00282 0.00225 4.35560 R2 4.38143 0.00025 0.00070 -0.01499 -0.01429 4.36714 R3 4.24168 0.00024 -0.00019 -0.00150 -0.00169 4.23999 R4 3.57551 0.00004 0.00050 -0.02266 -0.02223 3.55328 R5 3.59629 0.00043 0.00025 0.02088 0.02094 3.61723 R6 2.67591 -0.00127 -0.00008 -0.00436 -0.00408 2.67182 R7 3.46256 0.00033 0.00030 -0.00340 -0.00310 3.45946 R8 2.03941 -0.00002 -0.00001 0.00243 0.00242 2.04182 R9 2.03852 0.00008 0.00001 0.00093 0.00095 2.03946 R10 3.46259 0.00020 0.00024 -0.00112 -0.00088 3.46171 A1 1.51811 0.00020 -0.00006 0.00359 0.00660 1.52471 A2 1.56275 0.00111 0.00090 0.00330 0.00421 1.56696 A3 2.68116 -0.00011 0.00149 -0.06186 -0.05890 2.62225 A4 2.80039 0.00064 -0.00166 0.06299 0.06073 2.86112 A5 1.51641 0.00016 -0.00054 0.01205 0.01261 1.52903 A6 1.49947 -0.00010 -0.00038 -0.00718 -0.00599 1.49348 A7 1.70764 -0.00110 -0.00069 0.01702 0.01638 1.72402 A8 1.67939 -0.00126 -0.00020 -0.01862 -0.01901 1.66038 A9 2.16089 -0.00038 0.00024 -0.00037 -0.00014 2.16075 A10 1.90238 0.00019 0.00029 -0.00192 -0.00150 1.90088 A11 2.13831 -0.00054 -0.00029 -0.00442 -0.00530 2.13300 A12 2.07254 0.00003 -0.00011 -0.00513 -0.00469 2.06785 A13 1.90235 0.00034 0.00001 0.00073 0.00069 1.90304 A14 1.90536 0.00021 0.00011 0.00493 0.00481 1.91017 A15 2.17723 -0.00026 -0.00002 0.01229 0.01225 2.18949 A16 2.06710 0.00006 0.00009 -0.01068 -0.01087 2.05623 A17 2.14028 -0.00049 -0.00039 0.00124 0.00124 2.14152 A18 1.90036 0.00032 0.00012 0.00327 0.00323 1.90359 D1 1.40141 -0.00013 0.00257 -0.04662 -0.04422 1.35719 D2 -0.87029 -0.00050 0.00196 -0.04515 -0.04341 -0.91370 D3 2.74172 0.00072 0.00039 0.01952 0.01949 2.76121 D4 0.47003 0.00035 -0.00022 0.02098 0.02029 0.49032 D5 -0.43173 -0.00031 0.00083 -0.04824 -0.04727 -0.47901 D6 -2.70343 -0.00068 0.00022 -0.04677 -0.04647 -2.74990 D7 0.78541 -0.00006 0.00006 -0.04233 -0.04283 0.74258 D8 -1.50370 -0.00056 -0.00024 -0.06680 -0.06766 -1.57136 D9 -0.41822 0.00034 -0.00047 0.04109 0.04097 -0.37725 D10 -2.70733 -0.00017 -0.00077 0.01662 0.01614 -2.69119 D11 2.64294 0.00028 0.00070 -0.02776 -0.02708 2.61586 D12 0.35384 -0.00022 0.00041 -0.05223 -0.05192 0.30192 D13 -2.48330 0.00006 0.00047 0.01046 0.01096 -2.47235 D14 -0.01190 0.00001 0.00021 0.00097 0.00118 -0.01072 D15 -0.00172 -0.00012 -0.00020 -0.00455 -0.00460 -0.00632 D16 2.46968 -0.00018 -0.00045 -0.01405 -0.01438 2.45530 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.244191 0.001800 NO RMS Displacement 0.054088 0.001200 NO Predicted change in Energy=-3.516651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:23 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.941132 0.336655 -0.000572 2 17 0 -1.188086 -1.941352 0.248781 3 17 0 -3.246057 0.467380 -0.105031 4 17 0 1.277340 0.065758 -0.198608 5 6 0 -0.954635 2.069624 0.728962 6 6 0 -0.956996 2.124642 -0.683833 7 17 0 0.411684 2.763769 1.730301 8 1 0 -1.887670 2.222128 1.252067 9 1 0 -1.897547 2.311731 -1.178923 10 17 0 0.391657 2.906296 -1.646046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.304882 0.000000 3 Cl 2.310992 3.187855 0.000000 4 Cl 2.243707 3.210447 4.542156 0.000000 5 C 1.880314 4.046356 2.917764 3.139677 0.000000 6 C 1.914156 4.177975 2.884672 3.076800 1.413868 7 Cl 3.273670 5.185782 4.692645 3.427727 1.830668 8 H 2.453578 4.339419 2.601167 4.095323 1.080486 9 H 2.490816 4.542069 2.524550 4.010650 2.141898 10 Cl 3.329709 5.439269 4.642844 3.308801 2.855378 6 7 8 9 10 6 C 0.000000 7 Cl 2.847773 0.000000 8 H 2.150201 2.410210 0.000000 9 H 1.079237 3.741720 2.432660 0.000000 10 Cl 1.831857 3.379413 3.749996 2.410843 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8870279 0.5260194 0.4611468 Leave Link 202 at Sat Feb 6 19:40:23 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.6781156944 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:40:23 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:24 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:40:24 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46490759951 Leave Link 401 at Sat Feb 6 19:40:25 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25863453631 DIIS: error= 4.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25863453631 IErMin= 1 ErrMin= 4.08D-03 ErrMax= 4.08D-03 EMaxC= 1.00D-01 BMatC= 3.45D-03 BMatP= 3.45D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.18D-03 MaxDP=2.43D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26040650756 Delta-E= -0.001771971247 Rises=F Damp=F DIIS: error= 6.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26040650756 IErMin= 2 ErrMin= 6.26D-04 ErrMax= 6.26D-04 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 3.45D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.26D-03 Coeff-Com: 0.730D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.725D-02 0.993D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=4.94D-03 DE=-1.77D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26005294356 Delta-E= 0.000353563999 Rises=F Damp=F DIIS: error= 3.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26040650756 IErMin= 2 ErrMin= 6.26D-04 ErrMax= 3.61D-03 EMaxC= 1.00D-01 BMatC= 7.22D-04 BMatP= 5.04D-05 IDIUse=3 WtCom= 1.43D-01 WtEn= 8.57D-01 Coeff-Com: -0.550D-02 0.815D+00 0.191D+00 Coeff-En: 0.000D+00 0.835D+00 0.165D+00 Coeff: -0.785D-03 0.832D+00 0.168D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=3.44D-03 DE= 3.54D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26044236711 Delta-E= -0.000389423549 Rises=F Damp=F DIIS: error= 6.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26044236711 IErMin= 2 ErrMin= 6.26D-04 ErrMax= 6.36D-04 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 5.04D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03 EnCoef did 2 forward-backward iterations Coeff-Com: -0.734D-02 0.520D+00 0.146D+00 0.340D+00 Coeff-En: 0.000D+00 0.234D+00 0.447D-01 0.722D+00 Coeff: -0.730D-02 0.519D+00 0.146D+00 0.343D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.43D-05 MaxDP=1.44D-03 DE=-3.89D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26047840174 Delta-E= -0.000036034635 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26047840174 IErMin= 5 ErrMin= 3.66D-05 ErrMax= 3.66D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 4.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.683D-01-0.126D-01 0.191D-01 0.106D+01 Coeff: 0.199D-03-0.683D-01-0.126D-01 0.191D-01 0.106D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.71D-04 DE=-3.60D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26047898743 Delta-E= -0.000000585688 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26047898743 IErMin= 6 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-03-0.391D-01-0.814D-02 0.624D-03 0.438D+00 0.609D+00 Coeff: 0.228D-03-0.391D-01-0.814D-02 0.624D-03 0.438D+00 0.609D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=5.72D-05 DE=-5.86D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26047902070 Delta-E= -0.000000033268 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26047902070 IErMin= 7 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-04-0.473D-02-0.140D-02-0.349D-02 0.184D-02 0.261D+00 Coeff-Com: 0.747D+00 Coeff: 0.562D-04-0.473D-02-0.140D-02-0.349D-02 0.184D-02 0.261D+00 Coeff: 0.747D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=2.19D-05 DE=-3.33D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26047902642 Delta-E= -0.000000005715 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26047902642 IErMin= 8 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 9.97D-10 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-05 0.182D-02 0.681D-04-0.246D-02-0.496D-01 0.866D-01 Coeff-Com: 0.434D+00 0.530D+00 Coeff: 0.640D-05 0.182D-02 0.681D-04-0.246D-02-0.496D-01 0.866D-01 Coeff: 0.434D+00 0.530D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=1.16D-05 DE=-5.72D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26047902794 Delta-E= -0.000000001522 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26047902794 IErMin= 9 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 9.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.212D-02 0.525D-03-0.727D-03-0.224D-01-0.240D-01 Coeff-Com: 0.306D-02 0.228D+00 0.813D+00 Coeff: -0.121D-04 0.212D-02 0.525D-03-0.727D-03-0.224D-01-0.240D-01 Coeff: 0.306D-02 0.228D+00 0.813D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=4.00D-06 DE=-1.52D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26047902830 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26047902830 IErMin=10 ErrMin= 7.20D-07 ErrMax= 7.20D-07 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-05 0.602D-03 0.261D-03-0.120D-03-0.238D-02-0.215D-01 Coeff-Com: -0.541D-01 0.223D-01 0.334D+00 0.721D+00 Coeff: -0.536D-05 0.602D-03 0.261D-03-0.120D-03-0.238D-02-0.215D-01 Coeff: -0.541D-01 0.223D-01 0.334D+00 0.721D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.23D-06 DE=-3.67D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26047902843 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26047902843 IErMin=11 ErrMin= 4.73D-07 ErrMax= 4.73D-07 EMaxC= 1.00D-01 BMatC= 6.84D-12 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-05-0.571D-03-0.841D-04 0.249D-03 0.808D-02-0.140D-02 Coeff-Com: -0.280D-01-0.869D-01-0.172D+00 0.392D+00 0.888D+00 Coeff: 0.227D-05-0.571D-03-0.841D-04 0.249D-03 0.808D-02-0.140D-02 Coeff: -0.280D-01-0.869D-01-0.172D+00 0.392D+00 0.888D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=2.30D-06 DE=-1.25D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26047902846 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26047902846 IErMin=12 ErrMin= 2.24D-07 ErrMax= 2.24D-07 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 6.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-05-0.172D-03-0.108D-03 0.133D-03 0.114D-02 0.355D-02 Coeff-Com: 0.635D-02-0.940D-02-0.752D-01-0.105D+00 0.864D-01 0.109D+01 Coeff: 0.122D-05-0.172D-03-0.108D-03 0.133D-03 0.114D-02 0.355D-02 Coeff: 0.635D-02-0.940D-02-0.752D-01-0.105D+00 0.864D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=1.14D-06 DE=-3.37D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26047902848 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26047902848 IErMin=13 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 2.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-06 0.744D-04 0.922D-05-0.332D-04-0.137D-02 0.101D-02 Coeff-Com: 0.714D-02 0.136D-01 0.145D-01-0.911D-01-0.135D+00 0.204D+00 Coeff-Com: 0.987D+00 Coeff: -0.195D-06 0.744D-04 0.922D-05-0.332D-04-0.137D-02 0.101D-02 Coeff: 0.714D-02 0.136D-01 0.145D-01-0.911D-01-0.135D+00 0.204D+00 Coeff: 0.987D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=3.87D-07 DE=-1.36D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26047902846 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.10D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26047902848 IErMin=14 ErrMin= 2.10D-08 ErrMax= 2.10D-08 EMaxC= 1.00D-01 BMatC= 5.70D-14 BMatP= 2.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-06 0.638D-04 0.263D-04-0.397D-04-0.821D-03-0.137D-03 Coeff-Com: 0.234D-02 0.747D-02 0.190D-01-0.234D-01-0.728D-01-0.867D-01 Coeff-Com: 0.410D+00 0.745D+00 Coeff: -0.298D-06 0.638D-04 0.263D-04-0.397D-04-0.821D-03-0.137D-03 Coeff: 0.234D-02 0.747D-02 0.190D-01-0.234D-01-0.728D-01-0.867D-01 Coeff: 0.410D+00 0.745D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=9.44D-08 DE= 1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26047903 A.U. after 14 cycles Convg = 0.6921D-08 -V/T = 2.0036 KE= 3.854221385166D+03 PE=-1.166881618976D+04 EE= 2.723656209872D+03 Leave Link 502 at Sat Feb 6 19:40:52 2010, MaxMem= 33554432 cpu: 26.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:40:52 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:40:52 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:41:00 2010, MaxMem= 33554432 cpu: 7.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.04031568D+00 6.18930313D-01 1.59089100D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000632364 -0.001478319 -0.001981683 2 17 -0.000202391 0.000170173 0.001023655 3 17 -0.000899723 -0.000253427 -0.000592841 4 17 0.000321254 0.000568617 -0.000280101 5 6 -0.000510351 0.001661317 0.001689946 6 6 -0.001739110 0.000183034 -0.000171187 7 17 0.001287967 -0.000272072 0.000775478 8 1 0.000573874 0.000126973 -0.000371775 9 1 0.000459645 -0.000654505 -0.000510041 10 17 0.000076470 -0.000051793 0.000418549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981683 RMS 0.000860725 Leave Link 716 at Sat Feb 6 19:41:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001356801 RMS 0.000694821 Search for a local minimum. Step number 20 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69482D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 16 14 17 18 19 20 DE= -2.55D-04 DEPred=-3.52D-04 R= 7.25D-01 SS= 1.41D+00 RLast= 1.75D-01 DXNew= 3.0000D-01 5.2593D-01 Trust test= 7.25D-01 RLast= 1.75D-01 DXMaxT set to 3.00D-01 Eigenvalues --- -0.14870 0.00018 0.00103 0.01048 0.01672 Eigenvalues --- 0.03057 0.03935 0.05388 0.05530 0.07614 Eigenvalues --- 0.07980 0.09397 0.11470 0.11808 0.12467 Eigenvalues --- 0.14352 0.15160 0.18485 0.20853 0.27529 Eigenvalues --- 0.29065 0.33068 0.37180 0.374781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is -1.49D-01 should be greater than 0.000000 Eigenvector: D13 D1 D14 R6 R4 1 0.33570 0.28319 0.27271 -0.25611 -0.25390 D10 A9 A3 A5 D7 1 -0.22499 0.22301 0.21978 -0.21586 0.20592 Use linear search instead of GDIIS. RFO step: Lambda=-1.03356678D-03 EMin= 1.48702197D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.07630227 RMS(Int)= 0.00725046 Iteration 2 RMS(Cart)= 0.00793712 RMS(Int)= 0.00156295 Iteration 3 RMS(Cart)= 0.00022394 RMS(Int)= 0.00155508 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00155508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35560 -0.00004 0.00000 0.00412 0.00412 4.35971 R2 4.36714 0.00092 0.00000 -0.02900 -0.02900 4.33814 R3 4.23999 0.00027 0.00000 -0.00375 -0.00375 4.23624 R4 3.55328 0.00136 0.00000 -0.02630 -0.02650 3.52678 R5 3.61723 -0.00039 0.00000 0.02251 0.02194 3.63917 R6 2.67182 0.00112 0.00000 -0.00447 -0.00344 2.66838 R7 3.45946 0.00128 0.00000 -0.00517 -0.00517 3.45430 R8 2.04182 -0.00066 0.00000 0.00415 0.00415 2.04597 R9 2.03946 -0.00029 0.00000 0.00169 0.00169 2.04115 R10 3.46171 -0.00018 0.00000 -0.00380 -0.00380 3.45791 A1 1.52471 -0.00022 0.00000 0.00905 0.01551 1.54022 A2 1.56696 0.00075 0.00000 0.01802 0.01819 1.58515 A3 2.62225 -0.00093 0.00000 -0.08930 -0.08462 2.53763 A4 2.86112 0.00087 0.00000 0.09121 0.08891 2.95002 A5 1.52903 0.00107 0.00000 0.02007 0.02223 1.55126 A6 1.49348 0.00034 0.00000 -0.00197 0.00160 1.49508 A7 1.72402 -0.00098 0.00000 0.02334 0.02352 1.74753 A8 1.66038 -0.00097 0.00000 -0.04136 -0.04185 1.61853 A9 2.16075 -0.00077 0.00000 0.01308 0.01316 2.17391 A10 1.90088 0.00066 0.00000 0.00600 0.00645 1.90733 A11 2.13300 0.00014 0.00000 -0.01005 -0.01200 2.12101 A12 2.06785 0.00038 0.00000 -0.02076 -0.01920 2.04864 A13 1.90304 0.00006 0.00000 0.00239 0.00176 1.90480 A14 1.91017 0.00029 0.00000 0.01320 0.01248 1.92265 A15 2.18949 -0.00078 0.00000 0.02183 0.02173 2.21121 A16 2.05623 0.00073 0.00000 -0.02396 -0.02482 2.03141 A17 2.14152 -0.00084 0.00000 -0.00556 -0.00449 2.13704 A18 1.90359 0.00020 0.00000 0.00709 0.00620 1.90979 D1 1.35719 -0.00098 0.00000 -0.05698 -0.05795 1.29924 D2 -0.91370 -0.00107 0.00000 -0.08095 -0.08222 -0.99592 D3 2.76121 0.00079 0.00000 0.02733 0.02657 2.78778 D4 0.49032 0.00070 0.00000 0.00336 0.00231 0.49262 D5 -0.47901 -0.00017 0.00000 -0.08158 -0.08105 -0.56006 D6 -2.74990 -0.00026 0.00000 -0.10555 -0.10532 -2.85522 D7 0.74258 -0.00073 0.00000 -0.06719 -0.06808 0.67450 D8 -1.57136 -0.00055 0.00000 -0.12083 -0.12208 -1.69344 D9 -0.37725 0.00035 0.00000 0.06528 0.06588 -0.31137 D10 -2.69119 0.00054 0.00000 0.01164 0.01188 -2.67930 D11 2.61586 -0.00040 0.00000 -0.04292 -0.04298 2.57288 D12 0.30192 -0.00022 0.00000 -0.09656 -0.09697 0.20494 D13 -2.47235 -0.00098 0.00000 0.04164 0.04139 -2.43096 D14 -0.01072 -0.00074 0.00000 0.00678 0.00670 -0.00402 D15 -0.00632 0.00001 0.00000 -0.00510 -0.00460 -0.01093 D16 2.45530 0.00026 0.00000 -0.03996 -0.03930 2.41600 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.349916 0.001800 NO RMS Displacement 0.083016 0.001200 NO Predicted change in Energy=-3.785299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.949361 0.325063 -0.002692 2 17 0 -1.179126 -1.928619 0.433949 3 17 0 -3.233240 0.447908 -0.199674 4 17 0 1.246641 0.063114 -0.369132 5 6 0 -0.957093 2.040688 0.731892 6 6 0 -0.940579 2.128780 -0.677309 7 17 0 0.391579 2.739119 1.749056 8 1 0 -1.902802 2.211891 1.230410 9 1 0 -1.883031 2.351965 -1.155489 10 17 0 0.415572 2.946724 -1.593912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307061 0.000000 3 Cl 2.295647 3.204488 0.000000 4 Cl 2.241722 3.239797 4.499568 0.000000 5 C 1.866291 3.986661 2.930121 3.159034 0.000000 6 C 1.925768 4.213584 2.882666 3.024216 1.412048 7 Cl 3.270230 5.097490 4.710256 3.518359 1.827934 8 H 2.447389 4.278070 2.631890 4.134582 1.082681 9 H 2.511775 4.620086 2.522316 3.956266 2.125197 10 Cl 3.356804 5.515819 4.637005 3.241292 2.848592 6 7 8 9 10 6 C 0.000000 7 Cl 2.834502 0.000000 8 H 2.138264 2.410632 0.000000 9 H 1.080131 3.709464 2.390090 0.000000 10 Cl 1.829847 3.349494 3.727149 2.414442 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8917143 0.5225371 0.4628894 Leave Link 202 at Sat Feb 6 19:41:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1223.2765619360 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:41:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:00 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:41:01 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46622363221 Leave Link 401 at Sat Feb 6 19:41:02 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25617485366 DIIS: error= 7.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25617485366 IErMin= 1 ErrMin= 7.40D-03 ErrMax= 7.40D-03 EMaxC= 1.00D-01 BMatC= 8.69D-03 BMatP= 8.69D-03 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.78D-03 MaxDP=3.76D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26049260967 Delta-E= -0.004317756013 Rises=F Damp=F DIIS: error= 6.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26049260967 IErMin= 2 ErrMin= 6.56D-04 ErrMax= 6.56D-04 EMaxC= 1.00D-01 BMatC= 6.15D-05 BMatP= 8.69D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.56D-03 Coeff-Com: -0.189D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.188D-02 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.67D-04 MaxDP=4.04D-03 DE=-4.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26036228672 Delta-E= 0.000130322946 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26049260967 IErMin= 2 ErrMin= 6.56D-04 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 6.15D-05 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: -0.660D-02 0.739D+00 0.268D+00 Coeff-En: 0.000D+00 0.685D+00 0.315D+00 Coeff: -0.118D-02 0.694D+00 0.307D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=4.54D-03 DE= 1.30D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26045131404 Delta-E= -0.000089027315 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26049260967 IErMin= 2 ErrMin= 6.56D-04 ErrMax= 2.30D-03 EMaxC= 1.00D-01 BMatC= 3.26D-04 BMatP= 6.15D-05 IDIUse=3 WtCom= 1.73D-01 WtEn= 8.27D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.654D-02 0.504D+00 0.305D+00 0.197D+00 Coeff-En: 0.000D+00 0.192D+00 0.361D+00 0.447D+00 Coeff: -0.113D-02 0.246D+00 0.351D+00 0.404D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=4.09D-03 DE=-8.90D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26048541286 Delta-E= -0.000034098819 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -3868.26049260967 IErMin= 2 ErrMin= 6.56D-04 ErrMax= 1.86D-03 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 6.15D-05 IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01 Coeff-Com: -0.199D-03-0.507D-01 0.103D+00 0.478D+00 0.469D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.467D+00 0.533D+00 Coeff: -0.375D-04-0.954D-02 0.195D-01 0.469D+00 0.521D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=2.83D-03 DE=-3.41D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26061924786 Delta-E= -0.000133834999 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26061924786 IErMin= 6 ErrMin= 3.79D-04 ErrMax= 3.79D-04 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 6.15D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.182D-03-0.474D-01-0.464D-01 0.295D+00 0.311D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.710D-01 0.000D+00 0.929D+00 Coeff: 0.181D-03-0.473D-01-0.462D-01 0.294D+00 0.310D+00 0.489D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=5.61D-04 DE=-1.34D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26063038532 Delta-E= -0.000011137459 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26063038532 IErMin= 7 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 4.22D-08 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.157D-01-0.410D-01 0.609D-01 0.742D-01 0.248D+00 Coeff-Com: 0.674D+00 Coeff: 0.132D-03-0.157D-01-0.410D-01 0.609D-01 0.742D-01 0.248D+00 Coeff: 0.674D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=6.88D-05 DE=-1.11D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26063046666 Delta-E= -0.000000081340 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26063046666 IErMin= 8 ErrMin= 8.67D-06 ErrMax= 8.67D-06 EMaxC= 1.00D-01 BMatC= 8.39D-09 BMatP= 4.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-04 0.204D-02-0.113D-01-0.317D-01-0.295D-01 0.201D-01 Coeff-Com: 0.343D+00 0.708D+00 Coeff: 0.295D-04 0.204D-02-0.113D-01-0.317D-01-0.295D-01 0.201D-01 Coeff: 0.343D+00 0.708D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=5.06D-05 DE=-8.13D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26063049577 Delta-E= -0.000000029109 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26063049577 IErMin= 9 ErrMin= 5.31D-06 ErrMax= 5.31D-06 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 8.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-04 0.572D-02 0.823D-02-0.308D-01-0.342D-01-0.690D-01 Coeff-Com: -0.909D-01 0.270D+00 0.941D+00 Coeff: -0.301D-04 0.572D-02 0.823D-02-0.308D-01-0.342D-01-0.690D-01 Coeff: -0.909D-01 0.270D+00 0.941D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=4.58D-05 DE=-2.91D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26063050701 Delta-E= -0.000000011244 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26063050701 IErMin=10 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 8.03D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.202D-02 0.633D-02-0.750D-02-0.871D-02-0.350D-01 Coeff-Com: -0.109D+00-0.239D-01 0.396D+00 0.780D+00 Coeff: -0.181D-04 0.202D-02 0.633D-02-0.750D-02-0.871D-02-0.350D-01 Coeff: -0.109D+00-0.239D-01 0.396D+00 0.780D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.93D-07 MaxDP=2.05D-05 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26063050967 Delta-E= -0.000000002658 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26063050967 IErMin=11 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 8.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-06-0.627D-03 0.955D-03 0.491D-02 0.529D-02 0.175D-02 Coeff-Com: -0.274D-01-0.937D-01-0.879D-01 0.399D+00 0.798D+00 Coeff: -0.251D-06-0.627D-03 0.955D-03 0.491D-02 0.529D-02 0.175D-02 Coeff: -0.274D-01-0.937D-01-0.879D-01 0.399D+00 0.798D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=5.58D-07 MaxDP=1.17D-05 DE=-2.66D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26063051027 Delta-E= -0.000000000600 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26063051027 IErMin=11 ErrMin= 1.05D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-05-0.501D-03-0.948D-03 0.259D-02 0.238D-02 0.608D-02 Coeff-Com: 0.120D-01-0.156D-01-0.836D-01-0.623D-01 0.186D+00 0.954D+00 Coeff: 0.299D-05-0.501D-03-0.948D-03 0.259D-02 0.238D-02 0.608D-02 Coeff: 0.120D-01-0.156D-01-0.836D-01-0.623D-01 0.186D+00 0.954D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=4.06D-06 DE=-6.00D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26063051039 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26063051039 IErMin=13 ErrMin= 8.74D-08 ErrMax= 8.74D-08 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-06-0.646D-04-0.435D-03 0.885D-04-0.313D-04 0.169D-02 Coeff-Com: 0.780D-02 0.794D-02-0.137D-01-0.752D-01-0.472D-01 0.288D+00 Coeff-Com: 0.832D+00 Coeff: 0.892D-06-0.646D-04-0.435D-03 0.885D-04-0.313D-04 0.169D-02 Coeff: 0.780D-02 0.794D-02-0.137D-01-0.752D-01-0.472D-01 0.288D+00 Coeff: 0.832D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=9.04D-07 DE=-1.24D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26063051040 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26063051040 IErMin=13 ErrMin= 8.74D-08 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 1.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-06 0.907D-04 0.153D-04-0.630D-03-0.610D-03-0.614D-03 Coeff-Com: 0.124D-02 0.768D-02 0.125D-01-0.236D-01-0.630D-01-0.609D-01 Coeff-Com: 0.380D+00 0.748D+00 Coeff: -0.291D-06 0.907D-04 0.153D-04-0.630D-03-0.610D-03-0.614D-03 Coeff: 0.124D-02 0.768D-02 0.125D-01-0.236D-01-0.630D-01-0.609D-01 Coeff: 0.380D+00 0.748D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=2.61D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26063051040 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26063051040 IErMin=15 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 5.71D-14 BMatP= 1.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-06 0.465D-04 0.491D-04-0.284D-03-0.261D-03-0.423D-03 Coeff-Com: -0.121D-03 0.246D-02 0.655D-02-0.296D-02-0.220D-01-0.528D-01 Coeff-Com: 0.694D-01 0.314D+00 0.687D+00 Coeff: -0.209D-06 0.465D-04 0.491D-04-0.284D-03-0.261D-03-0.423D-03 Coeff: -0.121D-03 0.246D-02 0.655D-02-0.296D-02-0.220D-01-0.528D-01 Coeff: 0.694D-01 0.314D+00 0.687D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=5.72D-09 MaxDP=6.15D-08 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26063051 A.U. after 15 cycles Convg = 0.5720D-08 -V/T = 2.0036 KE= 3.854233503195D+03 PE=-1.166995766640D+04 EE= 2.724186970760D+03 Leave Link 502 at Sat Feb 6 19:41:30 2010, MaxMem= 33554432 cpu: 27.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:41:30 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:41:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:41:38 2010, MaxMem= 33554432 cpu: 7.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.03998629D+00 6.37216612D-01 2.99885447D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002433937 -0.001323502 -0.004718128 2 17 0.000306342 0.000662288 0.001791559 3 17 -0.001649814 -0.000514667 -0.000896955 4 17 0.000230048 -0.001346483 0.000657827 5 6 -0.002586207 0.006053027 0.003523188 6 6 -0.004460881 0.001793015 -0.000423795 7 17 0.002668827 -0.001808931 0.002468562 8 1 0.002050343 -0.001339613 0.000642633 9 1 0.001458680 -0.002199825 -0.002572302 10 17 -0.000451274 0.000024692 -0.000472589 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053027 RMS 0.002278263 Leave Link 716 at Sat Feb 6 19:41:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005541391 RMS 0.001720600 Search for a local minimum. Step number 21 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17206D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 14 17 18 19 20 21 DE= -1.51D-04 DEPred=-3.79D-04 R= 4.00D-01 Trust test= 4.00D-01 RLast= 2.99D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00084 0.00591 0.01756 0.02956 Eigenvalues --- 0.03638 0.04697 0.05525 0.06949 0.07943 Eigenvalues --- 0.07985 0.09469 0.11364 0.12178 0.12577 Eigenvalues --- 0.15299 0.17549 0.18917 0.21267 0.28989 Eigenvalues --- 0.30807 0.37096 0.37455 0.399971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99265376D-03 EMin= 5.44646557D-04 Quartic linear search produced a step of -0.24357. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.05494426 RMS(Int)= 0.00820271 Iteration 2 RMS(Cart)= 0.00812070 RMS(Int)= 0.00108116 Iteration 3 RMS(Cart)= 0.00040916 RMS(Int)= 0.00103931 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00103931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35971 -0.00034 -0.00100 0.02497 0.02396 4.38368 R2 4.33814 0.00170 0.00706 -0.02570 -0.01864 4.31951 R3 4.23624 0.00027 0.00091 0.00727 0.00819 4.24443 R4 3.52678 0.00201 0.00645 0.02699 0.03314 3.55992 R5 3.63917 -0.00007 -0.00534 -0.03335 -0.03893 3.60025 R6 2.66838 0.00554 0.00084 0.00727 0.00883 2.67721 R7 3.45430 0.00265 0.00126 -0.02109 -0.01983 3.43446 R8 2.04597 -0.00171 -0.00101 0.00024 -0.00077 2.04520 R9 2.04115 -0.00060 -0.00041 0.00144 0.00103 2.04218 R10 3.45791 -0.00008 0.00092 -0.02294 -0.02202 3.43589 A1 1.54022 -0.00024 -0.00378 0.01294 0.01376 1.55398 A2 1.58515 -0.00190 -0.00443 -0.00388 -0.01084 1.57430 A3 2.53763 -0.00199 0.02061 -0.09220 -0.06980 2.46783 A4 2.95002 0.00080 -0.02166 0.09768 0.07532 3.02534 A5 1.55126 0.00210 -0.00541 0.06367 0.05990 1.61115 A6 1.49508 0.00043 -0.00039 0.01294 0.01462 1.50970 A7 1.74753 0.00061 -0.00573 0.01111 0.00460 1.75213 A8 1.61853 0.00176 0.01019 -0.01558 -0.00674 1.61179 A9 2.17391 -0.00216 -0.00320 0.00118 -0.00190 2.17201 A10 1.90733 0.00046 -0.00157 0.00861 0.00662 1.91395 A11 2.12101 0.00197 0.00292 0.00232 0.00471 2.12571 A12 2.04864 0.00052 0.00468 -0.01183 -0.00661 2.04203 A13 1.90480 0.00003 -0.00043 0.01179 0.01149 1.91630 A14 1.92265 0.00050 -0.00304 -0.00499 -0.00771 1.91494 A15 2.21121 -0.00092 -0.00529 0.02823 0.02287 2.23408 A16 2.03141 0.00236 0.00605 -0.03004 -0.02418 2.00723 A17 2.13704 -0.00080 0.00109 0.00567 0.00600 2.14304 A18 1.90979 -0.00068 -0.00151 -0.00898 -0.01039 1.89940 D1 1.29924 -0.00305 0.01412 -0.06974 -0.05469 1.24455 D2 -0.99592 -0.00133 0.02003 -0.10071 -0.07969 -1.07561 D3 2.78778 -0.00015 -0.00647 0.05864 0.05118 2.83896 D4 0.49262 0.00157 -0.00056 0.02766 0.02617 0.51880 D5 -0.56006 0.00078 0.01974 -0.02305 -0.00377 -0.56383 D6 -2.85522 0.00249 0.02565 -0.05403 -0.02877 -2.88399 D7 0.67450 -0.00175 0.01658 -0.07399 -0.05780 0.61669 D8 -1.69344 -0.00007 0.02973 -0.08706 -0.05745 -1.75090 D9 -0.31137 -0.00008 -0.01605 0.10604 0.09019 -0.22118 D10 -2.67930 0.00160 -0.00289 0.09296 0.09054 -2.58877 D11 2.57288 -0.00126 0.01047 -0.00452 0.00599 2.57887 D12 0.20494 0.00042 0.02362 -0.01760 0.00634 0.21128 D13 -2.43096 -0.00366 -0.01008 0.00256 -0.00752 -2.43848 D14 -0.00402 -0.00251 -0.00163 -0.05242 -0.05404 -0.05806 D15 -0.01093 0.00009 0.00112 0.01032 0.01127 0.00034 D16 2.41600 0.00124 0.00957 -0.04465 -0.03525 2.38075 Item Value Threshold Converged? Maximum Force 0.005541 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.275134 0.001800 NO RMS Displacement 0.063044 0.001200 NO Predicted change in Energy=-7.268146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.967579 0.332423 -0.019813 2 17 0 -1.160671 -1.908862 0.546371 3 17 0 -3.228905 0.405253 -0.345269 4 17 0 1.221771 0.047673 -0.432635 5 6 0 -0.946817 2.049835 0.754057 6 6 0 -0.935171 2.126321 -0.660548 7 17 0 0.416485 2.707775 1.759845 8 1 0 -1.890988 2.237865 1.248525 9 1 0 -1.886164 2.369214 -1.112740 10 17 0 0.386598 2.959137 -1.590696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.319743 0.000000 3 Cl 2.285786 3.229201 0.000000 4 Cl 2.246054 3.234581 4.465872 0.000000 5 C 1.883829 3.969906 3.020115 3.181142 0.000000 6 C 1.905168 4.217844 2.884907 3.004184 1.416719 7 Cl 3.274922 5.027254 4.798123 3.540000 1.817440 8 H 2.468212 4.268691 2.772844 4.160830 1.082272 9 H 2.487329 4.645527 2.499821 3.938446 2.114073 10 Cl 3.346805 5.537013 4.598399 3.242721 2.846523 6 7 8 9 10 6 C 0.000000 7 Cl 2.832555 0.000000 8 H 2.137893 2.409708 0.000000 9 H 1.080676 3.697102 2.364920 0.000000 10 Cl 1.818195 3.360090 3.710634 2.396226 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8847432 0.5210694 0.4651971 Leave Link 202 at Sat Feb 6 19:41:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.3754709419 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:41:38 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:38 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:41:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46717175031 Leave Link 401 at Sat Feb 6 19:41:40 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25770247298 DIIS: error= 5.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25770247298 IErMin= 1 ErrMin= 5.02D-03 ErrMax= 5.02D-03 EMaxC= 1.00D-01 BMatC= 5.86D-03 BMatP= 5.86D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.111 Goal= None Shift= 0.000 GapD= 0.111 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.46D-03 MaxDP=2.42D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26061546765 Delta-E= -0.002912994671 Rises=F Damp=F DIIS: error= 8.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26061546765 IErMin= 2 ErrMin= 8.38D-04 ErrMax= 8.38D-04 EMaxC= 1.00D-01 BMatC= 8.48D-05 BMatP= 5.86D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.38D-03 Coeff-Com: 0.633D-02 0.994D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.628D-02 0.994D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.48D-04 MaxDP=7.73D-03 DE=-2.91D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26008460586 Delta-E= 0.000530861789 Rises=F Damp=F DIIS: error= 4.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26061546765 IErMin= 2 ErrMin= 8.38D-04 ErrMax= 4.87D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 8.48D-05 IDIUse=3 WtCom= 1.25D-01 WtEn= 8.75D-01 Coeff-Com: -0.463D-02 0.812D+00 0.193D+00 Coeff-En: 0.000D+00 0.820D+00 0.180D+00 Coeff: -0.580D-03 0.819D+00 0.182D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.53D-04 MaxDP=4.79D-03 DE= 5.31D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26068440172 Delta-E= -0.000599795865 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26068440172 IErMin= 2 ErrMin= 8.38D-04 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 8.48D-05 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.617D-02 0.503D+00 0.174D+00 0.329D+00 Coeff-En: 0.000D+00 0.108D+00 0.108D+00 0.784D+00 Coeff: -0.130D-02 0.191D+00 0.122D+00 0.688D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=2.89D-03 DE=-6.00D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26051927904 Delta-E= 0.000165122688 Rises=F Damp=F DIIS: error= 2.97D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3868.26068440172 IErMin= 2 ErrMin= 8.38D-04 ErrMax= 2.97D-03 EMaxC= 1.00D-01 BMatC= 4.02D-04 BMatP= 8.48D-05 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.130D-03-0.748D-01-0.104D+00 0.703D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.677D+00 0.323D+00 Coeff: -0.201D-04-0.116D-01-0.162D-01 0.681D+00 0.347D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.09D-03 DE= 1.65D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26076227650 Delta-E= -0.000242997465 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26076227650 IErMin= 6 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 7.31D-06 BMatP= 8.48D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: 0.530D-03-0.918D-01 0.295D-01 0.242D+00 0.876D-01 0.732D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.529D-03-0.916D-01 0.294D-01 0.241D+00 0.874D-01 0.733D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=6.75D-04 DE=-2.43D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26077030409 Delta-E= -0.000008027586 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26077030409 IErMin= 7 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 7.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.195D-01 0.459D-01-0.108D+00-0.107D+00 0.322D+00 Coeff-Com: 0.866D+00 Coeff: 0.295D-03-0.195D-01 0.459D-01-0.108D+00-0.107D+00 0.322D+00 Coeff: 0.866D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.75D-04 DE=-8.03D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26077070945 Delta-E= -0.000000405368 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26077070945 IErMin= 8 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 8.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-04 0.549D-02 0.138D-01-0.887D-01-0.608D-01 0.132D-01 Coeff-Com: 0.393D+00 0.724D+00 Coeff: 0.696D-04 0.549D-02 0.138D-01-0.887D-01-0.608D-01 0.132D-01 Coeff: 0.393D+00 0.724D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=9.29D-05 DE=-4.05D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26077079809 Delta-E= -0.000000088633 Rises=F Damp=F DIIS: error= 8.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26077079809 IErMin= 9 ErrMin= 8.84D-06 ErrMax= 8.84D-06 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-04 0.980D-02-0.546D-02-0.195D-01-0.410D-02-0.864D-01 Coeff-Com: -0.249D-01 0.357D+00 0.773D+00 Coeff: -0.576D-04 0.980D-02-0.546D-02-0.195D-01-0.410D-02-0.864D-01 Coeff: -0.249D-01 0.357D+00 0.773D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=6.55D-05 DE=-8.86D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26077082740 Delta-E= -0.000000029317 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26077082740 IErMin=10 ErrMin= 4.82D-06 ErrMax= 4.82D-06 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 5.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-04 0.185D-02-0.419D-02 0.120D-01 0.111D-01-0.282D-01 Coeff-Com: -0.905D-01-0.259D-01 0.238D+00 0.885D+00 Coeff: -0.330D-04 0.185D-02-0.419D-02 0.120D-01 0.111D-01-0.282D-01 Coeff: -0.905D-01-0.259D-01 0.238D+00 0.885D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=3.53D-05 DE=-2.93D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26077083489 Delta-E= -0.000000007485 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26077083489 IErMin=11 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-05-0.283D-02 0.225D-03 0.130D-01 0.658D-02 0.205D-01 Coeff-Com: -0.349D-01-0.144D+00-0.193D+00 0.457D+00 0.878D+00 Coeff: 0.724D-05-0.283D-02 0.225D-03 0.130D-01 0.658D-02 0.205D-01 Coeff: -0.349D-01-0.144D+00-0.193D+00 0.457D+00 0.878D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.47D-05 DE=-7.49D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26077083729 Delta-E= -0.000000002405 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26077083729 IErMin=12 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 7.07D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-05-0.772D-03 0.405D-03 0.891D-03-0.250D-03 0.713D-02 Coeff-Com: 0.477D-02-0.219D-01-0.725D-01-0.479D-01 0.198D+00 0.932D+00 Coeff: 0.482D-05-0.772D-03 0.405D-03 0.891D-03-0.250D-03 0.713D-02 Coeff: 0.477D-02-0.219D-01-0.725D-01-0.479D-01 0.198D+00 0.932D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=7.32D-06 DE=-2.40D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26077083752 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26077083752 IErMin=13 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 9.82D-12 BMatP= 7.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-05 0.101D-03 0.215D-03-0.182D-02-0.129D-02 0.395D-03 Coeff-Com: 0.821D-02 0.131D-01-0.354D-02-0.976D-01-0.491D-01 0.452D+00 Coeff-Com: 0.679D+00 Coeff: 0.108D-05 0.101D-03 0.215D-03-0.182D-02-0.129D-02 0.395D-03 Coeff: 0.821D-02 0.131D-01-0.354D-02-0.976D-01-0.491D-01 0.452D+00 Coeff: 0.679D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.69D-06 DE=-2.25D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26077083755 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26077083755 IErMin=13 ErrMin= 2.23D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 9.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-06 0.169D-03 0.729D-04-0.101D-02-0.558D-03-0.815D-03 Coeff-Com: 0.276D-02 0.906D-02 0.986D-02-0.340D-01-0.540D-01 0.648D-01 Coeff-Com: 0.254D+00 0.750D+00 Coeff: -0.298D-06 0.169D-03 0.729D-04-0.101D-02-0.558D-03-0.815D-03 Coeff: 0.276D-02 0.906D-02 0.986D-02-0.340D-01-0.540D-01 0.648D-01 Coeff: 0.254D+00 0.750D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=3.72D-07 DE=-2.82D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26077083755 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26077083755 IErMin=15 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 4.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-06 0.424D-04-0.193D-05-0.595D-04 0.102D-04-0.287D-03 Coeff-Com: -0.388D-03 0.109D-02 0.387D-02 0.399D-02-0.122D-01-0.455D-01 Coeff-Com: -0.252D-01 0.240D+00 0.835D+00 Coeff: -0.227D-06 0.424D-04-0.193D-05-0.595D-04 0.102D-04-0.287D-03 Coeff: -0.388D-03 0.109D-02 0.387D-02 0.399D-02-0.122D-01-0.455D-01 Coeff: -0.252D-01 0.240D+00 0.835D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.16D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26077083757 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.58D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26077083757 IErMin=15 ErrMin= 4.36D-08 ErrMax= 4.58D-08 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-07-0.211D-04-0.208D-04 0.153D-03 0.857D-04 0.711D-04 Coeff-Com: -0.453D-03-0.117D-02-0.114D-02 0.559D-02 0.662D-02-0.157D-01 Coeff-Com: -0.374D-01-0.823D-01 0.104D+00 0.102D+01 Coeff: 0.271D-07-0.211D-04-0.208D-04 0.153D-03 0.857D-04 0.711D-04 Coeff: -0.453D-03-0.117D-02-0.114D-02 0.559D-02 0.662D-02-0.157D-01 Coeff: -0.374D-01-0.823D-01 0.104D+00 0.102D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=7.70D-09 MaxDP=1.42D-07 DE=-2.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26077084 A.U. after 16 cycles Convg = 0.7702D-08 -V/T = 2.0036 KE= 3.854239479657D+03 PE=-1.166811491775D+04 EE= 2.723239196314D+03 Leave Link 502 at Sat Feb 6 19:42:11 2010, MaxMem= 33554432 cpu: 30.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:42:11 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:42:11 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:42:20 2010, MaxMem= 33554432 cpu: 9.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.05797135D+00 7.14423497D-01 1.09077783D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.005841386 -0.003249297 -0.000877373 2 17 -0.000457589 0.002043471 0.001914519 3 17 -0.000653875 0.000677378 0.000482340 4 17 -0.000703529 -0.000923133 0.000634576 5 6 -0.004651014 -0.000398368 -0.004446737 6 6 -0.009765814 0.006720771 0.002184281 7 17 0.003863273 -0.001314174 0.003719269 8 1 0.001128851 -0.002459531 0.001586196 9 1 0.001476021 -0.002365005 -0.002964806 10 17 0.003922289 0.001267887 -0.002232265 ------------------------------------------------------------------- Cartesian Forces: Max 0.009765814 RMS 0.003276712 Leave Link 716 at Sat Feb 6 19:42:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004581361 RMS 0.002062555 Search for a local minimum. Step number 22 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20626D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 20 21 22 DE= -1.40D-04 DEPred=-7.27D-04 R= 1.93D-01 Trust test= 1.93D-01 RLast= 2.48D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00279 0.01332 0.02736 0.03079 Eigenvalues --- 0.03918 0.04967 0.06213 0.07212 0.07922 Eigenvalues --- 0.08649 0.09606 0.11394 0.12446 0.13686 Eigenvalues --- 0.17236 0.18695 0.18793 0.21143 0.30019 Eigenvalues --- 0.32015 0.37094 0.37452 0.405381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.26548422D-03 EMin= 2.12582733D-04 Quartic linear search produced a step of -0.40792. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.04213213 RMS(Int)= 0.01111717 Iteration 2 RMS(Cart)= 0.02025508 RMS(Int)= 0.00083676 Iteration 3 RMS(Cart)= 0.00025100 RMS(Int)= 0.00053707 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00053707 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38368 -0.00147 -0.00978 0.01205 0.00227 4.38595 R2 4.31951 0.00061 0.00760 -0.03081 -0.02321 4.29630 R3 4.24443 -0.00069 -0.00334 0.00055 -0.00279 4.24164 R4 3.55992 -0.00431 -0.01352 -0.03210 -0.04577 3.51415 R5 3.60025 0.00435 0.01588 0.01006 0.02566 3.62591 R6 2.67721 0.00369 -0.00360 -0.00180 -0.00483 2.67238 R7 3.43446 0.00448 0.00809 -0.01320 -0.00511 3.42936 R8 2.04520 -0.00069 0.00032 0.00287 0.00318 2.04838 R9 2.04218 -0.00060 -0.00042 -0.00056 -0.00098 2.04120 R10 3.43589 0.00458 0.00898 -0.00957 -0.00058 3.43531 A1 1.55398 0.00127 -0.00561 0.02765 0.02155 1.57553 A2 1.57430 -0.00153 0.00442 -0.00924 -0.00416 1.57014 A3 2.46783 -0.00179 0.02847 -0.08706 -0.05642 2.41141 A4 3.02534 0.00099 -0.03072 0.09914 0.06789 3.09323 A5 1.61115 -0.00037 -0.02443 0.03121 0.00652 1.61768 A6 1.50970 -0.00056 -0.00596 0.02713 0.02134 1.53104 A7 1.75213 0.00046 -0.00187 0.03371 0.03198 1.78411 A8 1.61179 0.00120 0.00275 -0.02390 -0.02096 1.59083 A9 2.17201 -0.00383 0.00078 -0.00391 -0.00346 2.16854 A10 1.91395 -0.00039 -0.00270 -0.01440 -0.01693 1.89702 A11 2.12571 0.00016 -0.00192 0.00783 0.00527 2.13098 A12 2.04203 0.00062 0.00270 -0.00571 -0.00205 2.03998 A13 1.91630 0.00088 -0.00469 0.00243 -0.00243 1.91387 A14 1.91494 0.00150 0.00315 -0.00290 -0.00006 1.91488 A15 2.23408 -0.00111 -0.00933 0.00466 -0.00437 2.22971 A16 2.00723 0.00252 0.00986 -0.01202 -0.00252 2.00471 A17 2.14304 0.00102 -0.00245 0.01192 0.00989 2.15293 A18 1.89940 -0.00073 0.00424 0.00538 0.00961 1.90901 D1 1.24455 -0.00323 0.02231 -0.10214 -0.08109 1.16346 D2 -1.07561 0.00013 0.03251 -0.08348 -0.05245 -1.12806 D3 2.83896 -0.00179 -0.02088 -0.02474 -0.04516 2.79380 D4 0.51880 0.00158 -0.01068 -0.00608 -0.01652 0.50228 D5 -0.56383 -0.00040 0.00154 -0.08876 -0.08686 -0.65069 D6 -2.88399 0.00297 0.01174 -0.07009 -0.05821 -2.94220 D7 0.61669 -0.00105 0.02358 -0.10455 -0.08108 0.53562 D8 -1.75090 -0.00047 0.02344 -0.11618 -0.09281 -1.84370 D9 -0.22118 -0.00165 -0.03679 0.03243 -0.00455 -0.22573 D10 -2.58877 -0.00108 -0.03693 0.02081 -0.01628 -2.60505 D11 2.57887 -0.00071 -0.00244 -0.05794 -0.06055 2.51832 D12 0.21128 -0.00013 -0.00258 -0.06956 -0.07228 0.13900 D13 -2.43848 -0.00380 0.00307 -0.00403 -0.00082 -2.43930 D14 -0.05806 -0.00015 0.02204 0.00467 0.02680 -0.03127 D15 0.00034 -0.00090 -0.00460 0.00364 -0.00070 -0.00036 D16 2.38075 0.00274 0.01438 0.01233 0.02692 2.40767 Item Value Threshold Converged? Maximum Force 0.004581 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 0.235479 0.001800 NO RMS Displacement 0.062386 0.001200 NO Predicted change in Energy=-6.454555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:42:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.977477 0.341045 -0.025371 2 17 0 -1.117313 -1.870427 0.665009 3 17 0 -3.227612 0.394503 -0.346072 4 17 0 1.181862 0.036924 -0.557245 5 6 0 -0.958816 2.034058 0.743728 6 6 0 -0.920390 2.149060 -0.665228 7 17 0 0.377361 2.661648 1.799203 8 1 0 -1.914968 2.208068 1.223786 9 1 0 -1.863868 2.402443 -1.126076 10 17 0 0.429781 2.969311 -1.564636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.320945 0.000000 3 Cl 2.273503 3.256616 0.000000 4 Cl 2.244577 3.227708 4.428987 0.000000 5 C 1.859610 3.908493 3.003870 3.203682 0.000000 6 C 1.918747 4.238464 2.916094 2.981986 1.414163 7 Cl 3.248054 4.905114 4.768436 3.617906 1.814737 8 H 2.434144 4.193162 2.734320 4.180466 1.083956 9 H 2.499320 4.692840 2.549515 3.898169 2.109738 10 Cl 3.355219 5.548682 4.635845 3.190510 2.851569 6 7 8 9 10 6 C 0.000000 7 Cl 2.832018 0.000000 8 H 2.135659 2.406577 0.000000 9 H 1.080156 3.694260 2.358441 0.000000 10 Cl 1.817885 3.378286 3.721913 2.403019 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8763442 0.5212819 0.4726178 Leave Link 202 at Sat Feb 6 19:42:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.0927227256 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:42:21 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:42:21 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:42:21 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46558434591 Leave Link 401 at Sat Feb 6 19:42:23 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25823550907 DIIS: error= 4.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25823550907 IErMin= 1 ErrMin= 4.35D-03 ErrMax= 4.35D-03 EMaxC= 1.00D-01 BMatC= 5.20D-03 BMatP= 5.20D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 GapD= 0.110 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.30D-03 MaxDP=1.72D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26094529474 Delta-E= -0.002709785665 Rises=F Damp=F DIIS: error= 2.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26094529474 IErMin= 2 ErrMin= 2.21D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 2.92D-04 BMatP= 5.20D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Coeff-Com: 0.536D-01 0.946D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.524D-01 0.948D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.18D-04 MaxDP=1.34D-02 DE=-2.71D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25755856657 Delta-E= 0.003386728168 Rises=F Damp=F DIIS: error= 1.16D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26094529474 IErMin= 2 ErrMin= 2.21D-03 ErrMax= 1.16D-02 EMaxC= 1.00D-01 BMatC= 6.72D-03 BMatP= 2.92D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.888D+00 0.112D+00 Coeff: 0.000D+00 0.888D+00 0.112D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=6.19D-03 DE= 3.39D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26082233715 Delta-E= -0.003263770584 Rises=F Damp=F DIIS: error= 3.20D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26094529474 IErMin= 2 ErrMin= 2.21D-03 ErrMax= 3.20D-03 EMaxC= 1.00D-01 BMatC= 5.89D-04 BMatP= 2.92D-04 IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 Coeff-Com: -0.779D-02 0.525D+00-0.509D-01 0.534D+00 Coeff-En: 0.000D+00 0.578D+00 0.000D+00 0.422D+00 Coeff: -0.117D-02 0.570D+00-0.764D-02 0.439D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=5.09D-03 DE=-3.26D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26115971476 Delta-E= -0.000337377614 Rises=F Damp=F DIIS: error= 7.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26115971476 IErMin= 5 ErrMin= 7.42D-04 ErrMax= 7.42D-04 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.92D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.42D-03 Coeff-Com: -0.279D-03-0.520D-01 0.166D+00-0.348D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.673D-01 0.933D+00 Coeff: -0.277D-03-0.516D-01 0.164D+00-0.345D+00 0.123D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=7.85D-04 DE=-3.37D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26117718670 Delta-E= -0.000017471937 Rises=F Damp=F DIIS: error= 9.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26117718670 IErMin= 6 ErrMin= 9.20D-05 ErrMax= 9.20D-05 EMaxC= 1.00D-01 BMatC= 8.12D-07 BMatP= 2.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.651D-01 0.804D-01-0.204D+00 0.639D+00 0.550D+00 Coeff: 0.389D-03-0.651D-01 0.804D-01-0.204D+00 0.639D+00 0.550D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.78D-04 DE=-1.75D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26117811806 Delta-E= -0.000000931356 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26117811806 IErMin= 7 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 9.84D-08 BMatP= 8.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.183D-01-0.850D-02-0.110D-02-0.180D-01 0.276D+00 Coeff-Com: 0.770D+00 Coeff: 0.259D-03-0.183D-01-0.850D-02-0.110D-02-0.180D-01 0.276D+00 Coeff: 0.770D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.61D-06 MaxDP=1.89D-04 DE=-9.31D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26117844535 Delta-E= -0.000000327290 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26117844535 IErMin= 8 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 5.09D-08 BMatP= 9.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04 0.116D-01-0.273D-01 0.614D-01-0.220D+00-0.630D-01 Coeff-Com: 0.361D+00 0.876D+00 Coeff: 0.130D-04 0.116D-01-0.273D-01 0.614D-01-0.220D+00-0.630D-01 Coeff: 0.361D+00 0.876D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=1.64D-04 DE=-3.27D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26117861261 Delta-E= -0.000000167263 Rises=F Damp=F DIIS: error= 8.95D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26117861261 IErMin= 9 ErrMin= 8.95D-06 ErrMax= 8.95D-06 EMaxC= 1.00D-01 BMatC= 7.73D-09 BMatP= 5.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-04 0.113D-01-0.965D-02 0.288D-01-0.103D+00-0.128D+00 Coeff-Com: -0.718D-01 0.414D+00 0.858D+00 Coeff: -0.662D-04 0.113D-01-0.965D-02 0.288D-01-0.103D+00-0.128D+00 Coeff: -0.718D-01 0.414D+00 0.858D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.85D-06 MaxDP=1.01D-04 DE=-1.67D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26117865008 Delta-E= -0.000000037472 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26117865008 IErMin= 9 ErrMin= 8.95D-06 ErrMax= 9.26D-06 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 7.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-04 0.221D-02 0.240D-04 0.175D-02-0.244D-02-0.424D-01 Coeff-Com: -0.913D-01 0.244D-01 0.340D+00 0.767D+00 Coeff: -0.257D-04 0.221D-02 0.240D-04 0.175D-02-0.244D-02-0.424D-01 Coeff: -0.913D-01 0.244D-01 0.340D+00 0.767D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.79D-05 DE=-3.75D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26117865579 Delta-E= -0.000000005704 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26117865579 IErMin=11 ErrMin= 2.89D-06 ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 6.24D-10 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-06-0.113D-02 0.170D-02-0.450D-02 0.199D-01 0.209D-02 Coeff-Com: -0.362D-01-0.718D-01 0.657D-02 0.425D+00 0.659D+00 Coeff: -0.164D-06-0.113D-02 0.170D-02-0.450D-02 0.199D-01 0.209D-02 Coeff: -0.362D-01-0.718D-01 0.657D-02 0.425D+00 0.659D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=9.13D-06 DE=-5.70D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26117865652 Delta-E= -0.000000000732 Rises=F Damp=F DIIS: error= 8.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26117865652 IErMin=12 ErrMin= 8.54D-07 ErrMax= 8.54D-07 EMaxC= 1.00D-01 BMatC= 5.65D-11 BMatP= 6.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-05-0.352D-03 0.234D-03-0.686D-03 0.256D-02 0.469D-02 Coeff-Com: 0.610D-02-0.140D-01-0.379D-01-0.986D-02 0.117D+00 0.932D+00 Coeff: 0.214D-05-0.352D-03 0.234D-03-0.686D-03 0.256D-02 0.469D-02 Coeff: 0.610D-02-0.140D-01-0.379D-01-0.986D-02 0.117D+00 0.932D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.59D-06 DE=-7.32D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26117865657 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26117865657 IErMin=13 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 5.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-06 0.188D-04-0.122D-03 0.291D-03-0.126D-02 0.125D-02 Coeff-Com: 0.492D-02 0.281D-02-0.106D-01-0.427D-01-0.280D-01 0.253D+00 Coeff-Com: 0.820D+00 Coeff: 0.440D-06 0.188D-04-0.122D-03 0.291D-03-0.126D-02 0.125D-02 Coeff: 0.492D-02 0.281D-02-0.106D-01-0.427D-01-0.280D-01 0.253D+00 Coeff: 0.820D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=4.82D-07 DE=-4.91D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26117865659 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 9.06D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26117865659 IErMin=14 ErrMin= 9.06D-08 ErrMax= 9.06D-08 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-06 0.674D-04-0.857D-04 0.216D-03-0.814D-03-0.421D-03 Coeff-Com: 0.262D-03 0.334D-02 0.380D-02-0.103D-01-0.295D-01-0.872D-01 Coeff-Com: 0.232D+00 0.888D+00 Coeff: -0.243D-06 0.674D-04-0.857D-04 0.216D-03-0.814D-03-0.421D-03 Coeff: 0.262D-03 0.334D-02 0.380D-02-0.103D-01-0.295D-01-0.872D-01 Coeff: 0.232D+00 0.888D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=3.98D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26117865659 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.95D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26117865659 IErMin=15 ErrMin= 3.95D-08 ErrMax= 3.95D-08 EMaxC= 1.00D-01 BMatC= 4.38D-14 BMatP= 5.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-06 0.172D-04 0.410D-05-0.405D-05 0.267D-04-0.476D-03 Coeff-Com: -0.984D-03 0.505D-03 0.343D-02 0.650D-02-0.301D-02-0.775D-01 Coeff-Com: -0.139D+00 0.194D+00 0.102D+01 Coeff: -0.168D-06 0.172D-04 0.410D-05-0.405D-05 0.267D-04-0.476D-03 Coeff: -0.984D-03 0.505D-03 0.343D-02 0.650D-02-0.301D-02-0.775D-01 Coeff: -0.139D+00 0.194D+00 0.102D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=2.92D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26117865661 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26117865661 IErMin=16 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 4.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-07-0.122D-04 0.231D-04-0.562D-04 0.203D-03-0.265D-04 Coeff-Com: -0.267D-03-0.681D-03-0.168D-03 0.411D-02 0.677D-02 0.433D-02 Coeff-Com: -0.882D-01-0.170D+00 0.274D+00 0.970D+00 Coeff: 0.142D-07-0.122D-04 0.231D-04-0.562D-04 0.203D-03-0.265D-04 Coeff: -0.267D-03-0.681D-03-0.168D-03 0.411D-02 0.677D-02 0.433D-02 Coeff: -0.882D-01-0.170D+00 0.274D+00 0.970D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.55D-09 MaxDP=1.46D-07 DE=-2.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26117866 A.U. after 16 cycles Convg = 0.6550D-08 -V/T = 2.0036 KE= 3.854260306641D+03 PE=-1.167154126132D+04 EE= 2.724927053295D+03 Leave Link 502 at Sat Feb 6 19:42:53 2010, MaxMem= 33554432 cpu: 29.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:42:53 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:42:53 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:43:00 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.05367196D+00 7.27266609D-01 6.09484572D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.008146490 -0.007729983 -0.005392619 2 17 -0.001264519 0.002429043 0.002241508 3 17 -0.001242780 0.000938529 -0.000335106 4 17 -0.000015234 -0.001739844 0.001352589 5 6 -0.006242493 0.004864386 0.000229602 6 6 -0.010665376 0.003530770 0.001808396 7 17 0.005643685 -0.001169099 0.004087676 8 1 0.002240462 -0.001347032 0.000982633 9 1 0.000985520 -0.002012745 -0.003787751 10 17 0.002414244 0.002235976 -0.001186929 ------------------------------------------------------------------- Cartesian Forces: Max 0.010665376 RMS 0.003901368 Leave Link 716 at Sat Feb 6 19:43:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006129596 RMS 0.002161478 Search for a local minimum. Step number 23 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21615D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -4.08D-04 DEPred=-6.45D-04 R= 6.32D-01 SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D-01 7.5019D-01 Trust test= 6.32D-01 RLast= 2.50D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00665 0.01081 0.01890 0.02799 Eigenvalues --- 0.03178 0.04542 0.05549 0.06817 0.07966 Eigenvalues --- 0.08386 0.09391 0.11419 0.12326 0.13623 Eigenvalues --- 0.17612 0.18566 0.18998 0.21354 0.29962 Eigenvalues --- 0.32709 0.35966 0.37449 0.380431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.05563667D-03 EMin= 1.66256712D-03 Quartic linear search produced a step of -0.09712. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.00722972 RMS(Int)= 0.06776236 Iteration 2 RMS(Cart)= 0.00491572 RMS(Int)= 0.06285974 Iteration 3 RMS(Cart)= 0.00428806 RMS(Int)= 0.05848727 Iteration 4 RMS(Cart)= 0.00377695 RMS(Int)= 0.05455385 Iteration 5 RMS(Cart)= 0.00335478 RMS(Int)= 0.05098928 Iteration 6 RMS(Cart)= 0.00293230 RMS(Int)= 0.04784395 Iteration 7 RMS(Cart)= 0.00251767 RMS(Int)= 0.04515026 Iteration 8 RMS(Cart)= 0.00219364 RMS(Int)= 0.04280811 Iteration 9 RMS(Cart)= 0.00193447 RMS(Int)= 0.04074627 Iteration 10 RMS(Cart)= 0.00172313 RMS(Int)= 0.03891243 Iteration 11 RMS(Cart)= 0.00154796 RMS(Int)= 0.03726714 Iteration 12 RMS(Cart)= 0.00140076 RMS(Int)= 0.03578002 Iteration 13 RMS(Cart)= 0.00127557 RMS(Int)= 0.03442722 Iteration 14 RMS(Cart)= 0.00116799 RMS(Int)= 0.03318970 Iteration 15 RMS(Cart)= 0.00107469 RMS(Int)= 0.03205203 Iteration 16 RMS(Cart)= 0.00099312 RMS(Int)= 0.03100158 Iteration 17 RMS(Cart)= 0.00092129 RMS(Int)= 0.03002785 Iteration 18 RMS(Cart)= 0.00085763 RMS(Int)= 0.02912208 Iteration 19 RMS(Cart)= 0.00080089 RMS(Int)= 0.02827685 Iteration 20 RMS(Cart)= 0.00075003 RMS(Int)= 0.02748582 Iteration 21 RMS(Cart)= 0.00070424 RMS(Int)= 0.02674358 Iteration 22 RMS(Cart)= 0.00066283 RMS(Int)= 0.02604543 Iteration 23 RMS(Cart)= 0.00062523 RMS(Int)= 0.02538730 Iteration 24 RMS(Cart)= 0.00059096 RMS(Int)= 0.02476563 Iteration 25 RMS(Cart)= 0.00055963 RMS(Int)= 0.02417728 Iteration 26 RMS(Cart)= 0.00053088 RMS(Int)= 0.02361947 Iteration 27 RMS(Cart)= 0.00050444 RMS(Int)= 0.02308977 Iteration 28 RMS(Cart)= 0.00048005 RMS(Int)= 0.02258597 Iteration 29 RMS(Cart)= 0.00045749 RMS(Int)= 0.02210613 Iteration 30 RMS(Cart)= 0.00043658 RMS(Int)= 0.02164849 Iteration 31 RMS(Cart)= 0.00041715 RMS(Int)= 0.02121147 Iteration 32 RMS(Cart)= 0.00039906 RMS(Int)= 0.02079365 Iteration 33 RMS(Cart)= 0.00038219 RMS(Int)= 0.02039372 Iteration 34 RMS(Cart)= 0.00036642 RMS(Int)= 0.02001051 Iteration 35 RMS(Cart)= 0.00035165 RMS(Int)= 0.01964296 Iteration 36 RMS(Cart)= 0.00033781 RMS(Int)= 0.01929008 Iteration 37 RMS(Cart)= 0.00032481 RMS(Int)= 0.01895099 Iteration 38 RMS(Cart)= 0.00031257 RMS(Int)= 0.01862485 Iteration 39 RMS(Cart)= 0.00030105 RMS(Int)= 0.01831092 Iteration 40 RMS(Cart)= 0.00029018 RMS(Int)= 0.01800850 Iteration 41 RMS(Cart)= 0.00027992 RMS(Int)= 0.01771695 Iteration 42 RMS(Cart)= 0.00027021 RMS(Int)= 0.01743568 Iteration 43 RMS(Cart)= 0.00026102 RMS(Int)= 0.01716414 Iteration 44 RMS(Cart)= 0.00025232 RMS(Int)= 0.01690181 Iteration 45 RMS(Cart)= 0.00024405 RMS(Int)= 0.01664822 Iteration 46 RMS(Cart)= 0.00023620 RMS(Int)= 0.01640294 Iteration 47 RMS(Cart)= 0.00022874 RMS(Int)= 0.01616556 Iteration 48 RMS(Cart)= 0.00022164 RMS(Int)= 0.01593568 Iteration 49 RMS(Cart)= 0.00021488 RMS(Int)= 0.01571295 Iteration 50 RMS(Cart)= 0.00020843 RMS(Int)= 0.01549705 Iteration 51 RMS(Cart)= 0.00020228 RMS(Int)= 0.01528764 Iteration 52 RMS(Cart)= 0.00019640 RMS(Int)= 0.01508444 Iteration 53 RMS(Cart)= 0.00019079 RMS(Int)= 0.01488718 Iteration 54 RMS(Cart)= 0.00018542 RMS(Int)= 0.01469559 Iteration 55 RMS(Cart)= 0.00018028 RMS(Int)= 0.01450942 Iteration 56 RMS(Cart)= 0.00017536 RMS(Int)= 0.01432846 Iteration 57 RMS(Cart)= 0.00017065 RMS(Int)= 0.01415247 Iteration 58 RMS(Cart)= 0.00016612 RMS(Int)= 0.01398126 Iteration 59 RMS(Cart)= 0.00016178 RMS(Int)= 0.01381463 Iteration 60 RMS(Cart)= 0.00015761 RMS(Int)= 0.01365240 Iteration 61 RMS(Cart)= 0.00015361 RMS(Int)= 0.01349440 Iteration 62 RMS(Cart)= 0.00014976 RMS(Int)= 0.01334046 Iteration 63 RMS(Cart)= 0.00014606 RMS(Int)= 0.01319042 Iteration 64 RMS(Cart)= 0.00014249 RMS(Int)= 0.01304414 Iteration 65 RMS(Cart)= 0.00013906 RMS(Int)= 0.01290148 Iteration 66 RMS(Cart)= 0.00013575 RMS(Int)= 0.01276231 Iteration 67 RMS(Cart)= 0.00013257 RMS(Int)= 0.01262650 Iteration 68 RMS(Cart)= 0.00012949 RMS(Int)= 0.01249392 Iteration 69 RMS(Cart)= 0.00012653 RMS(Int)= 0.01236447 Iteration 70 RMS(Cart)= 0.00012366 RMS(Int)= 0.01223803 Iteration 71 RMS(Cart)= 0.00012090 RMS(Int)= 0.01211450 Iteration 72 RMS(Cart)= 0.00011823 RMS(Int)= 0.01199378 Iteration 73 RMS(Cart)= 0.00011565 RMS(Int)= 0.01187578 Iteration 74 RMS(Cart)= 0.00011315 RMS(Int)= 0.01176041 Iteration 75 RMS(Cart)= 0.00011073 RMS(Int)= 0.01164757 Iteration 76 RMS(Cart)= 0.00010840 RMS(Int)= 0.01153719 Iteration 77 RMS(Cart)= 0.00010613 RMS(Int)= 0.01142919 New curvilinear step failed, DQL= 4.43D+00 SP=-6.16D-02. Iteration 1 RMS(Cart)= 0.00651381 RMS(Int)= 0.06071904 Iteration 2 RMS(Cart)= 0.00541600 RMS(Int)= 0.05515083 Iteration 3 RMS(Cart)= 0.00465642 RMS(Int)= 0.05023177 Iteration 4 RMS(Cart)= 0.00391592 RMS(Int)= 0.04605804 Iteration 5 RMS(Cart)= 0.00326677 RMS(Int)= 0.04258958 Iteration 6 RMS(Cart)= 0.00277723 RMS(Int)= 0.03964988 Iteration 7 RMS(Cart)= 0.00239730 RMS(Int)= 0.03711867 Iteration 8 RMS(Cart)= 0.00209552 RMS(Int)= 0.03491077 Iteration 9 RMS(Cart)= 0.00185124 RMS(Int)= 0.03296380 Iteration 10 RMS(Cart)= 0.00165034 RMS(Int)= 0.03123089 Iteration 11 RMS(Cart)= 0.00148289 RMS(Int)= 0.02967604 Iteration 12 RMS(Cart)= 0.00134172 RMS(Int)= 0.02827104 Iteration 13 RMS(Cart)= 0.00122151 RMS(Int)= 0.02699346 Iteration 14 RMS(Cart)= 0.00111826 RMS(Int)= 0.02582517 Iteration 15 RMS(Cart)= 0.00102891 RMS(Int)= 0.02475137 Iteration 16 RMS(Cart)= 0.00095107 RMS(Int)= 0.02375980 Iteration 17 RMS(Cart)= 0.00088286 RMS(Int)= 0.02284023 Iteration 18 RMS(Cart)= 0.00082280 RMS(Int)= 0.02198401 Iteration 19 RMS(Cart)= 0.00076968 RMS(Int)= 0.02118381 Iteration 20 RMS(Cart)= 0.00072251 RMS(Int)= 0.02043332 Iteration 21 RMS(Cart)= 0.00068050 RMS(Int)= 0.01972709 Iteration 22 RMS(Cart)= 0.00064300 RMS(Int)= 0.01906036 Iteration 23 RMS(Cart)= 0.00060946 RMS(Int)= 0.01842897 Iteration 24 RMS(Cart)= 0.00057942 RMS(Int)= 0.01782922 Iteration 25 RMS(Cart)= 0.00055251 RMS(Int)= 0.01725783 Iteration 26 RMS(Cart)= 0.00052841 RMS(Int)= 0.01671186 Iteration 27 RMS(Cart)= 0.00050685 RMS(Int)= 0.01618865 Iteration 28 RMS(Cart)= 0.00048761 RMS(Int)= 0.01568576 Iteration 29 RMS(Cart)= 0.00047052 RMS(Int)= 0.01520096 Iteration 30 RMS(Cart)= 0.00045540 RMS(Int)= 0.01473221 Iteration 31 RMS(Cart)= 0.00044214 RMS(Int)= 0.01427757 Iteration 32 RMS(Cart)= 0.00043064 RMS(Int)= 0.01383523 Iteration 33 RMS(Cart)= 0.00042079 RMS(Int)= 0.01340348 Iteration 34 RMS(Cart)= 0.00041255 RMS(Int)= 0.01298070 Iteration 35 RMS(Cart)= 0.00040585 RMS(Int)= 0.01256530 Iteration 36 RMS(Cart)= 0.00040064 RMS(Int)= 0.01215577 Iteration 37 RMS(Cart)= 0.00039690 RMS(Int)= 0.01175065 Iteration 38 RMS(Cart)= 0.00039459 RMS(Int)= 0.01134850 Iteration 39 RMS(Cart)= 0.00039370 RMS(Int)= 0.01094795 Iteration 40 RMS(Cart)= 0.00039420 RMS(Int)= 0.01054764 Iteration 41 RMS(Cart)= 0.00039607 RMS(Int)= 0.01014627 Iteration 42 RMS(Cart)= 0.00039929 RMS(Int)= 0.00974260 Iteration 43 RMS(Cart)= 0.00040384 RMS(Int)= 0.00933545 Iteration 44 RMS(Cart)= 0.00040969 RMS(Int)= 0.00892368 Iteration 45 RMS(Cart)= 0.00041682 RMS(Int)= 0.00850630 Iteration 46 RMS(Cart)= 0.00042520 RMS(Int)= 0.00808239 Iteration 47 RMS(Cart)= 0.00043480 RMS(Int)= 0.00765121 Iteration 48 RMS(Cart)= 0.00044561 RMS(Int)= 0.00721218 Iteration 49 RMS(Cart)= 0.00045761 RMS(Int)= 0.00676499 Iteration 50 RMS(Cart)= 0.00047081 RMS(Int)= 0.00630967 Iteration 51 RMS(Cart)= 0.00048521 RMS(Int)= 0.00584676 Iteration 52 RMS(Cart)= 0.00050088 RMS(Int)= 0.00537749 Iteration 53 RMS(Cart)= 0.00051794 RMS(Int)= 0.00490423 Iteration 54 RMS(Cart)= 0.00053660 RMS(Int)= 0.00443115 Iteration 55 RMS(Cart)= 0.00055722 RMS(Int)= 0.00396543 Iteration 56 RMS(Cart)= 0.00058041 RMS(Int)= 0.00351946 Iteration 57 RMS(Cart)= 0.00060720 RMS(Int)= 0.00311481 Iteration 58 RMS(Cart)= 0.00063867 RMS(Int)= 0.00278835 Iteration 59 RMS(Cart)= 0.00066824 RMS(Int)= 0.00259655 Iteration 60 RMS(Cart)= 0.00051657 RMS(Int)= 0.00255802 Iteration 61 RMS(Cart)= 0.00000707 RMS(Int)= 0.00255779 Iteration 62 RMS(Cart)= 0.00000038 RMS(Int)= 0.00255779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38595 -0.00157 -0.00022 -0.01490 -0.01363 4.37232 R2 4.29630 0.00130 0.00225 0.06685 0.06242 4.35872 R3 4.24164 -0.00010 0.00027 -0.00925 -0.00806 4.23358 R4 3.51415 0.00135 0.00444 0.03666 0.03658 3.55074 R5 3.62591 0.00354 -0.00249 -0.03866 -0.03772 3.58819 R6 2.67238 0.00508 0.00047 0.02990 0.02908 2.70147 R7 3.42936 0.00613 0.00050 -0.00173 -0.00106 3.42830 R8 2.04838 -0.00176 -0.00031 -0.01014 -0.00944 2.03894 R9 2.04120 0.00028 0.00010 -0.01032 -0.00919 2.03201 R10 3.43531 0.00339 0.00006 -0.00743 -0.00663 3.42868 A1 1.57553 0.00147 -0.00209 0.01046 0.00964 1.58517 A2 1.57014 -0.00259 0.00040 -0.04741 -0.04622 1.52393 A3 2.41141 -0.00079 0.00548 -0.06543 -0.04568 2.36573 A4 3.09323 -0.00012 -0.00659 0.06503 0.04799 3.14122 A5 1.61768 0.00036 -0.00063 0.03819 0.03451 1.65219 A6 1.53104 -0.00154 -0.00207 0.02857 0.02507 1.55610 A7 1.78411 0.00025 -0.00311 0.03301 0.02516 1.80927 A8 1.59083 0.00264 0.00204 0.03052 0.02705 1.61788 A9 2.16854 -0.00327 0.00034 -0.09274 -0.08217 2.08637 A10 1.89702 0.00021 0.00164 -0.02475 -0.02051 1.87651 A11 2.13098 0.00193 -0.00051 0.03579 0.02535 2.15632 A12 2.03998 -0.00046 0.00020 0.07907 0.07028 2.11026 A13 1.91387 0.00063 0.00024 0.00681 -0.00185 1.91201 A14 1.91488 0.00140 0.00001 -0.04330 -0.04082 1.87405 A15 2.22971 -0.00070 0.00042 -0.02556 -0.02311 2.20660 A16 2.00471 0.00372 0.00025 0.04552 0.04096 2.04567 A17 2.15293 -0.00160 -0.00096 0.03677 0.03303 2.18596 A18 1.90901 -0.00103 -0.00093 -0.01989 -0.02296 1.88605 D1 1.16346 -0.00275 0.00788 -0.08518 -0.06968 1.09378 D2 -1.12806 -0.00058 0.00509 0.03091 0.02963 -1.09843 D3 2.79380 -0.00021 0.00439 -0.03405 -0.02530 2.76850 D4 0.50228 0.00195 0.00160 0.08204 0.07400 0.57629 D5 -0.65069 0.00143 0.00844 -0.01727 -0.00623 -0.65692 D6 -2.94220 0.00360 0.00565 0.09882 0.09308 -2.84913 D7 0.53562 -0.00082 0.00787 -0.29013 -0.25222 0.28339 D8 -1.84370 -0.00010 0.00901 -0.15482 -0.13135 -1.97505 D9 -0.22573 -0.00142 0.00044 -0.04708 -0.04100 -0.26673 D10 -2.60505 -0.00070 0.00158 0.08823 0.07987 -2.52518 D11 2.51832 -0.00066 0.00588 -0.08369 -0.06868 2.44963 D12 0.13900 0.00006 0.00702 0.05161 0.05219 0.19119 D13 -2.43930 -0.00406 0.00008 -0.18699 -0.17095 -2.61025 D14 -0.03127 -0.00267 -0.00260 -0.10353 -0.09709 -0.12835 D15 -0.00036 -0.00063 0.00007 0.00480 0.00602 0.00566 D16 2.40767 0.00076 -0.00261 0.08827 0.07988 2.48756 Item Value Threshold Converged? Maximum Force 0.006130 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.208090 0.001800 NO RMS Displacement 0.064281 0.001200 NO Predicted change in Energy=-1.785072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:43:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.986568 0.387362 -0.043784 2 17 0 -1.059356 -1.798631 0.710863 3 17 0 -3.263146 0.370471 -0.413920 4 17 0 1.165540 0.028927 -0.552663 5 6 0 -0.975390 2.084768 0.761954 6 6 0 -0.927379 2.181185 -0.663537 7 17 0 0.402849 2.551531 1.845388 8 1 0 -1.907201 2.197801 1.294037 9 1 0 -1.853347 2.375053 -1.174663 10 17 0 0.412556 2.948166 -1.616577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313731 0.000000 3 Cl 2.306533 3.290414 0.000000 4 Cl 2.240313 3.144301 4.444003 0.000000 5 C 1.878969 3.884642 3.091168 3.246271 0.000000 6 C 1.898788 4.212520 2.965940 3.004133 1.429554 7 Cl 3.191093 4.727483 4.827112 3.563127 1.814177 8 H 2.432081 4.126790 2.845142 4.189994 1.078963 9 H 2.445631 4.648147 2.566050 3.873613 2.146056 10 Cl 3.314957 5.487766 4.647761 3.197007 2.886045 6 7 8 9 10 6 C 0.000000 7 Cl 2.863803 0.000000 8 H 2.189160 2.401133 0.000000 9 H 1.075291 3.773893 2.475640 0.000000 10 Cl 1.814379 3.484626 3.796840 2.378669 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8490496 0.5314247 0.4810364 Leave Link 202 at Sat Feb 6 19:43:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.6037665113 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:43:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:00 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:43:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.45906708769 Leave Link 401 at Sat Feb 6 19:43:02 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25425341352 DIIS: error= 5.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25425341352 IErMin= 1 ErrMin= 5.97D-03 ErrMax= 5.97D-03 EMaxC= 1.00D-01 BMatC= 8.53D-03 BMatP= 8.53D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.105 Goal= None Shift= 0.000 GapD= 0.105 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.62D-03 MaxDP=2.09D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26000590605 Delta-E= -0.005752492521 Rises=F Damp=F DIIS: error= 8.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26000590605 IErMin= 2 ErrMin= 8.46D-04 ErrMax= 8.46D-04 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 8.53D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.46D-03 Coeff-Com: 0.105D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.104D-01 0.990D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.31D-04 MaxDP=7.07D-03 DE=-5.75D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25991576605 Delta-E= 0.000090139996 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26000590605 IErMin= 2 ErrMin= 8.46D-04 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 3.08D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.659D-02 0.618D+00 0.389D+00 Coeff-En: 0.000D+00 0.601D+00 0.399D+00 Coeff: -0.140D-02 0.605D+00 0.397D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=6.45D-03 DE= 9.01D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26012452560 Delta-E= -0.000208759549 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26012452560 IErMin= 2 ErrMin= 8.46D-04 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.583D-02 0.462D+00 0.353D+00 0.190D+00 Coeff-En: 0.000D+00 0.000D+00 0.205D+00 0.795D+00 Coeff: -0.123D-02 0.977D-01 0.237D+00 0.667D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=4.96D-03 DE=-2.09D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.25933088789 Delta-E= 0.000793637711 Rises=F Damp=F DIIS: error= 4.79D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3868.26012452560 IErMin= 2 ErrMin= 8.46D-04 ErrMax= 4.79D-03 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 1.29D-04 IDIUse=3 WtCom= 1.26D-01 WtEn= 8.74D-01 Coeff-Com: -0.226D-02 0.610D-01 0.116D+00 0.651D+00 0.174D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.812D+00 0.188D+00 Coeff: -0.286D-03 0.770D-02 0.147D-01 0.791D+00 0.187D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=2.86D-03 DE= 7.94D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26011829531 Delta-E= -0.000787407421 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -3868.26012452560 IErMin= 2 ErrMin= 8.46D-04 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 2.04D-01 WtEn= 7.96D-01 Coeff-Com: -0.333D-03-0.249D-01-0.899D-01 0.500D+00-0.447D-01 0.660D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.510D+00 0.000D+00 0.490D+00 Coeff: -0.679D-04-0.507D-02-0.183D-01 0.508D+00-0.911D-02 0.524D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=8.62D-05 MaxDP=2.05D-03 DE=-7.87D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26021345378 Delta-E= -0.000095158474 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26021345378 IErMin= 7 ErrMin= 6.57D-05 ErrMax= 6.57D-05 EMaxC= 1.00D-01 BMatC= 8.40D-07 BMatP= 1.29D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-03-0.277D-01-0.216D-01 0.332D-01-0.661D-01 0.253D+00 Coeff-Com: 0.829D+00 Coeff: 0.327D-03-0.277D-01-0.216D-01 0.332D-01-0.661D-01 0.253D+00 Coeff: 0.829D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=3.18D-04 DE=-9.52D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26021514943 Delta-E= -0.000001695653 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26021514943 IErMin= 8 ErrMin= 4.40D-05 ErrMax= 4.40D-05 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 8.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.457D-02 0.278D-01-0.174D+00-0.186D-02-0.145D+00 Coeff-Com: 0.379D+00 0.919D+00 Coeff: 0.260D-03-0.457D-02 0.278D-01-0.174D+00-0.186D-02-0.145D+00 Coeff: 0.379D+00 0.919D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.09D-04 DE=-1.70D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26021565630 Delta-E= -0.000000506869 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26021565630 IErMin= 9 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04 0.573D-02 0.187D-01-0.886D-01 0.187D-01-0.137D+00 Coeff-Com: -0.618D-01 0.416D+00 0.828D+00 Coeff: 0.211D-04 0.573D-02 0.187D-01-0.886D-01 0.187D-01-0.137D+00 Coeff: -0.618D-01 0.416D+00 0.828D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=1.21D-04 DE=-5.07D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26021575819 Delta-E= -0.000000101882 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26021575819 IErMin=10 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-04 0.306D-02-0.205D-02 0.145D-01 0.345D-02-0.434D-02 Coeff-Com: -0.112D+00-0.767D-01 0.227D+00 0.948D+00 Coeff: -0.546D-04 0.306D-02-0.205D-02 0.145D-01 0.345D-02-0.434D-02 Coeff: -0.112D+00-0.767D-01 0.227D+00 0.948D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=5.92D-05 DE=-1.02D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26021578446 Delta-E= -0.000000026273 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26021578446 IErMin=11 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 6.20D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-04 0.113D-03-0.464D-02 0.239D-01-0.216D-02 0.255D-01 Coeff-Com: -0.347D-01-0.112D+00-0.741D-01 0.412D+00 0.767D+00 Coeff: -0.277D-04 0.113D-03-0.464D-02 0.239D-01-0.216D-02 0.255D-01 Coeff: -0.347D-01-0.112D+00-0.741D-01 0.412D+00 0.767D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.96D-05 DE=-2.63D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26021578735 Delta-E= -0.000000002892 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26021578735 IErMin=12 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 6.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-05-0.926D-03-0.150D-02 0.741D-02-0.168D-02 0.138D-01 Coeff-Com: 0.191D-01-0.335D-01-0.115D+00-0.922D-01 0.392D+00 0.813D+00 Coeff: 0.364D-05-0.926D-03-0.150D-02 0.741D-02-0.168D-02 0.138D-01 Coeff: 0.191D-01-0.335D-01-0.115D+00-0.922D-01 0.392D+00 0.813D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=9.75D-06 DE=-2.89D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26021578831 Delta-E= -0.000000000955 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26021578831 IErMin=13 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 6.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-05-0.371D-03-0.191D-03 0.983D-03-0.376D-03 0.315D-02 Coeff-Com: 0.101D-01-0.378D-02-0.380D-01-0.668D-01 0.901D-01 0.319D+00 Coeff-Com: 0.687D+00 Coeff: 0.337D-05-0.371D-03-0.191D-03 0.983D-03-0.376D-03 0.315D-02 Coeff: 0.101D-01-0.378D-02-0.380D-01-0.668D-01 0.901D-01 0.319D+00 Coeff: 0.687D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=9.77D-07 DE=-9.55D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26021578834 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26021578834 IErMin=14 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-07 0.628D-04 0.146D-03-0.815D-03 0.121D-03-0.125D-02 Coeff-Com: -0.728D-03 0.364D-02 0.878D-02 0.119D-02-0.354D-01-0.541D-01 Coeff-Com: 0.922D-01 0.986D+00 Coeff: 0.650D-07 0.628D-04 0.146D-03-0.815D-03 0.121D-03-0.125D-02 Coeff: -0.728D-03 0.364D-02 0.878D-02 0.119D-02-0.354D-01-0.541D-01 Coeff: 0.922D-01 0.986D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=4.37D-07 DE=-3.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26021578833 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26021578834 IErMin=15 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 1.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-06 0.680D-04 0.861D-04-0.485D-03 0.967D-04-0.912D-03 Coeff-Com: -0.138D-02 0.219D-02 0.814D-02 0.715D-02-0.262D-01-0.587D-01 Coeff-Com: -0.203D-01 0.490D+00 0.601D+00 Coeff: -0.317D-06 0.680D-04 0.861D-04-0.485D-03 0.967D-04-0.912D-03 Coeff: -0.138D-02 0.219D-02 0.814D-02 0.715D-02-0.262D-01-0.587D-01 Coeff: -0.203D-01 0.490D+00 0.601D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.71D-07 DE= 1.55D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26021578833 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -3868.26021578834 IErMin=16 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 2.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-07-0.281D-05-0.176D-04 0.927D-04-0.938D-05 0.121D-03 Coeff-Com: -0.255D-04-0.395D-03-0.720D-03 0.305D-03 0.364D-02 0.328D-02 Coeff-Com: -0.156D-01-0.109D+00 0.844D-01 0.103D+01 Coeff: -0.450D-07-0.281D-05-0.176D-04 0.927D-04-0.938D-05 0.121D-03 Coeff: -0.255D-04-0.395D-03-0.720D-03 0.305D-03 0.364D-02 0.328D-02 Coeff: -0.156D-01-0.109D+00 0.844D-01 0.103D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.67D-09 MaxDP=6.93D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26021579 A.U. after 16 cycles Convg = 0.5673D-08 -V/T = 2.0036 KE= 3.854233031041D+03 PE=-1.167263979332D+04 EE= 2.725542779982D+03 Leave Link 502 at Sat Feb 6 19:43:32 2010, MaxMem= 33554432 cpu: 29.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:43:32 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:43:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:43:39 2010, MaxMem= 33554432 cpu: 6.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.10859994D+00 7.40249138D-01 1.06873827D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004271364 -0.011584778 -0.001150310 2 17 -0.004361236 0.000551278 0.003437714 3 17 0.005782597 0.002879419 0.000802382 4 17 0.001375986 0.001060691 -0.000748783 5 6 -0.000444043 -0.007710526 -0.013230585 6 6 -0.010160554 0.000773776 0.009963815 7 17 0.005030972 0.003096204 0.001760057 8 1 -0.002487103 0.003232815 -0.002497482 9 1 -0.004252550 0.002771766 0.000600085 10 17 0.005244567 0.004929354 0.001063108 ------------------------------------------------------------------- Cartesian Forces: Max 0.013230585 RMS 0.005191694 Leave Link 716 at Sat Feb 6 19:43:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011623923 RMS 0.003449315 Search for a local minimum. Step number 24 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34493D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 24 23 DE= 9.63D-04 DEPred=-1.79D-03 R=-5.39D-01 Trust test=-5.39D-01 RLast= 4.45D-01 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.63390. Iteration 1 RMS(Cart)= 0.03995944 RMS(Int)= 0.02443559 Iteration 2 RMS(Cart)= 0.00184976 RMS(Int)= 0.00116348 Iteration 3 RMS(Cart)= 0.00008946 RMS(Int)= 0.00059082 Iteration 4 RMS(Cart)= 0.00000268 RMS(Int)= 0.00059081 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37232 0.00074 0.00864 0.00000 0.00864 4.38096 R2 4.35872 -0.00585 -0.03957 0.00000 -0.03957 4.31915 R3 4.23358 0.00132 0.00511 0.00000 0.00511 4.23869 R4 3.55074 -0.00204 -0.02319 0.00000 -0.02304 3.52770 R5 3.58819 0.00754 0.02391 0.00000 0.02405 3.61224 R6 2.70147 -0.01162 -0.01844 0.00000 -0.01882 2.68264 R7 3.42830 0.00567 0.00067 0.00000 0.00067 3.42897 R8 2.03894 0.00125 0.00598 0.00000 0.00598 2.04493 R9 2.03201 0.00387 0.00583 0.00000 0.00583 2.03783 R10 3.42868 0.00540 0.00420 0.00000 0.00420 3.43288 A1 1.58517 0.00265 -0.00611 0.00000 -0.00669 1.57847 A2 1.52393 0.00150 0.02930 0.00000 0.03021 1.55414 A3 2.36573 0.00547 0.02895 0.00000 0.02719 2.39293 A4 3.14122 -0.00204 -0.03042 0.00000 -0.02965 3.11156 A5 1.65219 -0.00320 -0.02188 0.00000 -0.02206 1.63013 A6 1.55610 -0.00438 -0.01589 0.00000 -0.01626 1.53984 A7 1.80927 -0.00275 -0.01595 0.00000 -0.01562 1.79365 A8 1.61788 -0.00036 -0.01715 0.00000 -0.01657 1.60131 A9 2.08637 -0.00044 0.05209 0.00000 0.05193 2.13830 A10 1.87651 -0.00134 0.01300 0.00000 0.01298 1.88949 A11 2.15632 -0.00116 -0.01607 0.00000 -0.01456 2.14176 A12 2.11026 -0.00367 -0.04455 0.00000 -0.04438 2.06588 A13 1.91201 0.00234 0.00118 0.00000 0.00306 1.91507 A14 1.87405 0.00127 0.02588 0.00000 0.02633 1.90038 A15 2.20660 0.00186 0.01465 0.00000 0.01479 2.22139 A16 2.04567 0.00059 -0.02597 0.00000 -0.02587 2.01980 A17 2.18596 -0.00323 -0.02094 0.00000 -0.02117 2.16479 A18 1.88605 0.00094 0.01455 0.00000 0.01550 1.90155 D1 1.09378 0.00117 0.04417 0.00000 0.04446 1.13825 D2 -1.09843 -0.00051 -0.01878 0.00000 -0.01800 -1.11643 D3 2.76850 0.00270 0.01604 0.00000 0.01586 2.78435 D4 0.57629 0.00102 -0.04691 0.00000 -0.04661 0.52968 D5 -0.65692 -0.00045 0.00395 0.00000 0.00377 -0.65314 D6 -2.84913 -0.00214 -0.05900 0.00000 -0.05869 -2.90782 D7 0.28339 0.00246 0.15988 0.00000 0.15972 0.44311 D8 -1.97505 -0.00247 0.08326 0.00000 0.08353 -1.89152 D9 -0.26673 0.00051 0.02599 0.00000 0.02579 -0.24095 D10 -2.52518 -0.00442 -0.05063 0.00000 -0.05040 -2.57558 D11 2.44963 0.00250 0.04354 0.00000 0.04337 2.49300 D12 0.19119 -0.00243 -0.03308 0.00000 -0.03282 0.15837 D13 -2.61025 0.00339 0.10836 0.00000 0.10905 -2.50120 D14 -0.12835 0.00082 0.06154 0.00000 0.06188 -0.06647 D15 0.00566 -0.00180 -0.00382 0.00000 -0.00425 0.00141 D16 2.48756 -0.00437 -0.05064 0.00000 -0.05142 2.43614 Item Value Threshold Converged? Maximum Force 0.011624 0.000450 NO RMS Force 0.003449 0.000300 NO Maximum Displacement 0.131348 0.001800 NO RMS Displacement 0.040472 0.001200 NO Predicted change in Energy=-4.784514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:43:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.980290 0.357756 -0.033142 2 17 0 -1.096987 -1.843722 0.684083 3 17 0 -3.240481 0.385704 -0.371819 4 17 0 1.176638 0.033619 -0.556321 5 6 0 -0.964741 2.052247 0.750007 6 6 0 -0.923167 2.160981 -0.664805 7 17 0 0.387887 2.621037 1.817434 8 1 0 -1.912617 2.203554 1.249645 9 1 0 -1.860902 2.392726 -1.144221 10 17 0 0.423218 2.962732 -1.583763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.318304 0.000000 3 Cl 2.285595 3.268002 0.000000 4 Cl 2.243016 3.198810 4.434968 0.000000 5 C 1.866779 3.898770 3.035597 3.219760 0.000000 6 C 1.911513 4.229345 2.933835 2.991090 1.419593 7 Cl 3.227845 4.839774 4.791095 3.598829 1.814532 8 H 2.433465 4.167200 2.774337 4.184929 1.082128 9 H 2.480136 4.676938 2.554990 3.890715 2.123000 10 Cl 3.340683 5.527762 4.640320 3.194210 2.863895 6 7 8 9 10 6 C 0.000000 7 Cl 2.844649 0.000000 8 H 2.155445 2.406033 0.000000 9 H 1.078375 3.725665 2.401886 0.000000 10 Cl 1.816602 3.418501 3.749758 2.394851 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8657832 0.5245729 0.4758707 Leave Link 202 at Sat Feb 6 19:43:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.1098944059 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:43:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:40 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:43:40 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46399168919 Leave Link 401 at Sat Feb 6 19:43:42 2010, MaxMem= 33554432 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25928923696 DIIS: error= 3.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25928923696 IErMin= 1 ErrMin= 3.64D-03 ErrMax= 3.64D-03 EMaxC= 1.00D-01 BMatC= 3.43D-03 BMatP= 3.43D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.02D-03 MaxDP=1.33D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26156155182 Delta-E= -0.002272314860 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26156155182 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 3.43D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.293D-01 0.971D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.289D-01 0.971D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.68D-04 MaxDP=6.92D-03 DE=-2.27D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26060831604 Delta-E= 0.000953235776 Rises=F Damp=F DIIS: error= 6.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26156155182 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 6.02D-03 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.09D-04 IDIUse=3 WtCom= 1.14D-01 WtEn= 8.86D-01 Coeff-Com: -0.270D-02 0.823D+00 0.180D+00 Coeff-En: 0.000D+00 0.874D+00 0.126D+00 Coeff: -0.308D-03 0.868D+00 0.132D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=3.54D-03 DE= 9.53D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26161288679 Delta-E= -0.001004570742 Rises=F Damp=F DIIS: error= 7.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26161288679 IErMin= 4 ErrMin= 7.57D-04 ErrMax= 7.57D-04 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03 Coeff-Com: -0.620D-02 0.485D+00 0.376D-01 0.483D+00 Coeff-En: 0.000D+00 0.324D+00 0.000D+00 0.676D+00 Coeff: -0.615D-02 0.484D+00 0.374D-01 0.485D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.62D-05 MaxDP=2.49D-03 DE=-1.00D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26166136595 Delta-E= -0.000048479158 Rises=F Damp=F DIIS: error= 9.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26166136595 IErMin= 5 ErrMin= 9.79D-05 ErrMax= 9.79D-05 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 5.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.487D-01 0.670D-03 0.177D+00 0.776D+00 Coeff: -0.205D-02 0.487D-01 0.670D-03 0.177D+00 0.776D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=5.03D-04 DE=-4.85D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26166380034 Delta-E= -0.000002434397 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26166380034 IErMin= 5 ErrMin= 9.79D-05 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-03-0.226D-01-0.204D-01 0.558D-01 0.302D+00 0.686D+00 Coeff: -0.277D-03-0.226D-01-0.204D-01 0.558D-01 0.302D+00 0.686D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=2.20D-04 DE=-2.43D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26166487879 Delta-E= -0.000001078452 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26166487879 IErMin= 7 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 9.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-03-0.255D-01-0.147D-01-0.754D-02-0.226D-01 0.408D+00 Coeff-Com: 0.662D+00 Coeff: 0.361D-03-0.255D-01-0.147D-01-0.754D-02-0.226D-01 0.408D+00 Coeff: 0.662D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=9.31D-06 MaxDP=1.22D-04 DE=-1.08D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26166517447 Delta-E= -0.000000295671 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26166517447 IErMin= 8 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 9.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.263D-02 0.873D-02-0.321D-01-0.108D+00-0.101D+00 Coeff-Com: 0.239D+00 0.996D+00 Coeff: 0.229D-03-0.263D-02 0.873D-02-0.321D-01-0.108D+00-0.101D+00 Coeff: 0.239D+00 0.996D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=1.32D-04 DE=-2.96D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26166535977 Delta-E= -0.000000185308 Rises=F Damp=F DIIS: error= 9.95D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26166535977 IErMin= 9 ErrMin= 9.95D-06 ErrMax= 9.95D-06 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 7.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-05 0.512D-02 0.728D-02-0.124D-01-0.443D-01-0.141D+00 Coeff-Com: -0.570D-01 0.456D+00 0.786D+00 Coeff: 0.863D-05 0.512D-02 0.728D-02-0.124D-01-0.443D-01-0.141D+00 Coeff: -0.570D-01 0.456D+00 0.786D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=6.33D-05 DE=-1.85D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26166538749 Delta-E= -0.000000027720 Rises=F Damp=F DIIS: error= 7.25D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26166538749 IErMin=10 ErrMin= 7.25D-06 ErrMax= 7.25D-06 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 4.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-04 0.281D-02-0.561D-03 0.426D-02 0.618D-02-0.281D-01 Coeff-Com: -0.806D-01-0.542D-01 0.285D+00 0.866D+00 Coeff: -0.482D-04 0.281D-02-0.561D-03 0.426D-02 0.618D-02-0.281D-01 Coeff: -0.806D-01-0.542D-01 0.285D+00 0.866D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.98D-05 DE=-2.77D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26166539547 Delta-E= -0.000000007982 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26166539547 IErMin=11 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 4.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-04 0.141D-03-0.165D-02 0.428D-02 0.127D-01 0.169D-01 Coeff-Com: -0.248D-01-0.118D+00-0.377D-01 0.399D+00 0.749D+00 Coeff: -0.244D-04 0.141D-03-0.165D-02 0.428D-02 0.127D-01 0.169D-01 Coeff: -0.248D-01-0.118D+00-0.377D-01 0.399D+00 0.749D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.01D-07 MaxDP=1.07D-05 DE=-7.98D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26166539648 Delta-E= -0.000000001009 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26166539648 IErMin=11 ErrMin= 1.55D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-05-0.878D-03-0.196D-03-0.282D-05 0.418D-02 0.165D-01 Coeff-Com: 0.160D-01-0.354D-01-0.116D+00-0.111D+00 0.335D+00 0.892D+00 Coeff: 0.507D-05-0.878D-03-0.196D-03-0.282D-05 0.418D-02 0.165D-01 Coeff: 0.160D-01-0.354D-01-0.116D+00-0.111D+00 0.335D+00 0.892D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=6.03D-06 DE=-1.01D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26166539682 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26166539682 IErMin=13 ErrMin= 7.43D-08 ErrMax= 7.43D-08 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-05-0.231D-03 0.277D-04-0.225D-03 0.526D-03 0.329D-02 Coeff-Com: 0.520D-02-0.302D-02-0.281D-01-0.468D-01 0.496D-01 0.239D+00 Coeff-Com: 0.781D+00 Coeff: 0.236D-05-0.231D-03 0.277D-04-0.225D-03 0.526D-03 0.329D-02 Coeff: 0.520D-02-0.302D-02-0.281D-01-0.468D-01 0.496D-01 0.239D+00 Coeff: 0.781D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=4.40D-07 DE=-3.37D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26166539680 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 7.53D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26166539682 IErMin=13 ErrMin= 7.43D-08 ErrMax= 7.53D-08 EMaxC= 1.00D-01 BMatC= 4.11D-13 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-06 0.834D-04 0.289D-04-0.611D-04-0.565D-03-0.180D-02 Coeff-Com: -0.118D-02 0.508D-02 0.119D-01 0.572D-02-0.418D-01-0.838D-01 Coeff-Com: 0.197D+00 0.909D+00 Coeff: -0.216D-06 0.834D-04 0.289D-04-0.611D-04-0.565D-03-0.180D-02 Coeff: -0.118D-02 0.508D-02 0.119D-01 0.572D-02-0.418D-01-0.838D-01 Coeff: 0.197D+00 0.909D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.88D-07 DE= 1.91D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26166539680 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.26166539682 IErMin=15 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 4.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-06 0.400D-04 0.801D-05-0.943D-05-0.203D-03-0.751D-03 Coeff-Com: -0.647D-03 0.178D-02 0.536D-02 0.398D-02-0.161D-01-0.398D-01 Coeff-Com: 0.296D-01 0.313D+00 0.703D+00 Coeff: -0.197D-06 0.400D-04 0.801D-05-0.943D-05-0.203D-03-0.751D-03 Coeff: -0.647D-03 0.178D-02 0.536D-02 0.398D-02-0.161D-01-0.398D-01 Coeff: 0.296D-01 0.313D+00 0.703D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=6.55D-08 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26166540 A.U. after 15 cycles Convg = 0.4101D-08 -V/T = 2.0036 KE= 3.854247781376D+03 PE=-1.167160110191D+04 EE= 2.724981760731D+03 Leave Link 502 at Sat Feb 6 19:44:08 2010, MaxMem= 33554432 cpu: 26.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:44:08 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:44:08 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:44:16 2010, MaxMem= 33554432 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.07245939D+00 7.33129731D-01 7.64570470D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.006637469 -0.008891295 -0.003724856 2 17 -0.002284211 0.001812148 0.002590321 3 17 0.001464374 0.001663334 0.000049404 4 17 0.000364125 -0.000734482 0.000632471 5 6 -0.004124477 0.000075834 -0.004678119 6 6 -0.010492260 0.002503326 0.004880699 7 17 0.005210367 0.000338607 0.002971561 8 1 0.000622062 0.000376193 -0.000407921 9 1 -0.000802383 -0.000293678 -0.002054151 10 17 0.003404935 0.003150012 -0.000259410 ------------------------------------------------------------------- Cartesian Forces: Max 0.010492260 RMS 0.003654132 Leave Link 716 at Sat Feb 6 19:44:16 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005739506 RMS 0.001810764 Search for a local minimum. Step number 25 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18108D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 24 23 25 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00701 0.01425 0.02610 0.03108 Eigenvalues --- 0.03749 0.04820 0.05888 0.06865 0.08299 Eigenvalues --- 0.08772 0.09402 0.11453 0.12933 0.13603 Eigenvalues --- 0.17032 0.18686 0.19489 0.21518 0.29997 Eigenvalues --- 0.30722 0.37143 0.37339 0.389051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.84687847D-04 EMin= 2.58730973D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.02236345 RMS(Int)= 0.00064565 Iteration 2 RMS(Cart)= 0.00038353 RMS(Int)= 0.00011672 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00011671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38096 -0.00081 0.00000 -0.01461 -0.01461 4.36635 R2 4.31915 -0.00143 0.00001 0.00468 0.00469 4.32384 R3 4.23869 0.00031 0.00000 -0.00069 -0.00069 4.23800 R4 3.52770 -0.00005 0.00001 -0.01063 -0.01059 3.51711 R5 3.61224 0.00493 -0.00001 0.03480 0.03479 3.64702 R6 2.68264 -0.00143 0.00000 -0.00419 -0.00421 2.67843 R7 3.42897 0.00574 0.00000 0.01998 0.01998 3.44895 R8 2.04493 -0.00068 0.00000 -0.00170 -0.00170 2.04323 R9 2.03783 0.00154 0.00000 0.00263 0.00263 2.04046 R10 3.43288 0.00405 0.00000 0.01486 0.01486 3.44774 A1 1.57847 0.00212 0.00000 0.00445 0.00467 1.58314 A2 1.55414 -0.00124 -0.00001 -0.00142 -0.00151 1.55263 A3 2.39293 0.00150 -0.00001 0.02413 0.02404 2.41696 A4 3.11156 -0.00060 0.00001 -0.02781 -0.02757 3.08399 A5 1.63013 -0.00099 0.00000 -0.01791 -0.01784 1.61229 A6 1.53984 -0.00257 0.00000 -0.02587 -0.02577 1.51407 A7 1.79365 -0.00086 0.00000 0.00381 0.00375 1.79740 A8 1.60131 0.00152 0.00000 0.01423 0.01419 1.61550 A9 2.13830 -0.00222 -0.00001 -0.02045 -0.02043 2.11787 A10 1.88949 -0.00028 0.00000 -0.00077 -0.00112 1.88837 A11 2.14176 0.00043 0.00000 -0.00180 -0.00158 2.14018 A12 2.06588 -0.00166 0.00001 0.00947 0.00935 2.07524 A13 1.91507 0.00117 0.00000 -0.00205 -0.00220 1.91287 A14 1.90038 0.00131 -0.00001 -0.00680 -0.00658 1.89380 A15 2.22139 0.00018 0.00000 0.00696 0.00678 2.22817 A16 2.01980 0.00251 0.00001 0.02205 0.02201 2.04181 A17 2.16479 -0.00214 0.00000 -0.01350 -0.01345 2.15134 A18 1.90155 -0.00035 0.00000 0.00197 0.00193 1.90348 D1 1.13825 -0.00133 -0.00001 0.01961 0.01987 1.15812 D2 -1.11643 -0.00070 0.00000 0.04288 0.04308 -1.07335 D3 2.78435 0.00094 0.00000 0.01017 0.01015 2.79450 D4 0.52968 0.00157 0.00001 0.03344 0.03336 0.56304 D5 -0.65314 0.00086 0.00000 0.00598 0.00602 -0.64712 D6 -2.90782 0.00149 0.00001 0.02925 0.02923 -2.87859 D7 0.44311 0.00037 -0.00004 -0.01442 -0.01443 0.42869 D8 -1.89152 -0.00104 -0.00002 -0.01682 -0.01684 -1.90836 D9 -0.24095 -0.00069 -0.00001 -0.02233 -0.02230 -0.26324 D10 -2.57558 -0.00210 0.00001 -0.02473 -0.02471 -2.60029 D11 2.49300 0.00050 -0.00001 -0.01569 -0.01571 2.47729 D12 0.15837 -0.00092 0.00001 -0.01809 -0.01813 0.14024 D13 -2.50120 -0.00136 -0.00002 -0.03603 -0.03614 -2.53733 D14 -0.06647 -0.00130 -0.00001 -0.01751 -0.01756 -0.08403 D15 0.00141 -0.00110 0.00000 -0.02649 -0.02663 -0.02522 D16 2.43614 -0.00104 0.00001 -0.00797 -0.00806 2.42808 Item Value Threshold Converged? Maximum Force 0.005740 0.000450 NO RMS Force 0.001811 0.000300 NO Maximum Displacement 0.067337 0.001800 NO RMS Displacement 0.022602 0.001200 NO Predicted change in Energy=-4.491045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:44:16 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.972387 0.351734 -0.017506 2 17 0 -1.105941 -1.849469 0.672142 3 17 0 -3.233106 0.409520 -0.365517 4 17 0 1.187003 0.019402 -0.523545 5 6 0 -0.967450 2.051639 0.740296 6 6 0 -0.935979 2.166915 -0.672023 7 17 0 0.405232 2.612866 1.804147 8 1 0 -1.907291 2.194374 1.255447 9 1 0 -1.873086 2.371288 -1.167960 10 17 0 0.411563 2.998365 -1.578384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.310573 0.000000 3 Cl 2.288078 3.271788 0.000000 4 Cl 2.242651 3.190602 4.440104 0.000000 5 C 1.861173 3.904161 3.008750 3.220085 0.000000 6 C 1.929922 4.238751 2.908465 3.023393 1.417365 7 Cl 3.213872 4.845360 4.774900 3.571466 1.825105 8 H 2.426886 4.163541 2.751547 4.179709 1.081228 9 H 2.492670 4.667899 2.518353 3.912899 2.136304 10 Cl 3.369913 5.556004 4.632146 3.253953 2.859063 6 7 8 9 10 6 C 0.000000 7 Cl 2.851164 0.000000 8 H 2.158550 2.413290 0.000000 9 H 1.079764 3.752667 2.430096 0.000000 10 Cl 1.824465 3.404433 3.748877 2.404432 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8673294 0.5260227 0.4723850 Leave Link 202 at Sat Feb 6 19:44:16 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1223.1947177896 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:44:16 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:44:17 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:44:17 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46400981590 Leave Link 401 at Sat Feb 6 19:44:18 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26135963553 DIIS: error= 2.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26135963553 IErMin= 1 ErrMin= 2.84D-03 ErrMax= 2.84D-03 EMaxC= 1.00D-01 BMatC= 9.97D-04 BMatP= 9.97D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.109 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.15D-04 MaxDP=1.28D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26202441494 Delta-E= -0.000664779409 Rises=F Damp=F DIIS: error= 8.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26202441494 IErMin= 2 ErrMin= 8.02D-04 ErrMax= 8.02D-04 EMaxC= 1.00D-01 BMatC= 9.04D-05 BMatP= 9.97D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 Coeff-Com: 0.906D-01 0.909D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.899D-01 0.910D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=8.89D-03 DE=-6.65D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26134037743 Delta-E= 0.000684037504 Rises=F Damp=F DIIS: error= 4.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26202441494 IErMin= 2 ErrMin= 8.02D-04 ErrMax= 4.69D-03 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 9.04D-05 IDIUse=3 WtCom= 1.27D-01 WtEn= 8.73D-01 Coeff-Com: 0.144D-01 0.798D+00 0.187D+00 Coeff-En: 0.000D+00 0.840D+00 0.160D+00 Coeff: 0.183D-02 0.835D+00 0.163D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=3.86D-03 DE= 6.84D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26206517862 Delta-E= -0.000724801190 Rises=F Damp=F DIIS: error= 5.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26206517862 IErMin= 4 ErrMin= 5.14D-04 ErrMax= 5.14D-04 EMaxC= 1.00D-01 BMatC= 5.22D-05 BMatP= 9.04D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 Coeff-Com: -0.921D-02 0.532D+00 0.115D+00 0.362D+00 Coeff-En: 0.000D+00 0.359D+00 0.000D+00 0.641D+00 Coeff: -0.916D-02 0.532D+00 0.115D+00 0.363D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.05D-05 MaxDP=2.68D-03 DE=-7.25D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26212464281 Delta-E= -0.000059464184 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26212464281 IErMin= 5 ErrMin= 7.13D-05 ErrMax= 7.13D-05 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 5.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.254D-01-0.462D-02 0.724D-01 0.909D+00 Coeff: -0.238D-02 0.254D-01-0.462D-02 0.724D-01 0.909D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=3.12D-04 DE=-5.95D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26212610592 Delta-E= -0.000001463110 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26212610592 IErMin= 6 ErrMin= 5.75D-05 ErrMax= 5.75D-05 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 6.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-03-0.912D-01-0.197D-01-0.342D-01 0.582D+00 0.563D+00 Coeff: 0.397D-03-0.912D-01-0.197D-01-0.342D-01 0.582D+00 0.563D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.57D-04 DE=-1.46D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26212694884 Delta-E= -0.000000842923 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26212694884 IErMin= 7 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 5.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-03-0.406D-01-0.172D-02-0.320D-01 0.246D-01 0.187D+00 Coeff-Com: 0.863D+00 Coeff: 0.666D-03-0.406D-01-0.172D-02-0.320D-01 0.246D-01 0.187D+00 Coeff: 0.863D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.01D-04 DE=-8.43D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26212708480 Delta-E= -0.000000135959 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26212708480 IErMin= 8 ErrMin= 6.74D-06 ErrMax= 6.74D-06 EMaxC= 1.00D-01 BMatC= 9.74D-09 BMatP= 7.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.742D-02 0.327D-03-0.826D-02-0.555D-01 0.131D-01 Coeff-Com: 0.380D+00 0.677D+00 Coeff: 0.256D-03-0.742D-02 0.327D-03-0.826D-02-0.555D-01 0.131D-01 Coeff: 0.380D+00 0.677D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=2.99D-05 DE=-1.36D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26212710385 Delta-E= -0.000000019050 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26212710385 IErMin= 9 ErrMin= 3.94D-06 ErrMax= 3.94D-06 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 9.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-04 0.755D-02 0.407D-04 0.534D-02-0.380D-01-0.484D-01 Coeff-Com: -0.402D-01 0.343D+00 0.770D+00 Coeff: -0.552D-04 0.755D-02 0.407D-04 0.534D-02-0.380D-01-0.484D-01 Coeff: -0.402D-01 0.343D+00 0.770D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.51D-05 DE=-1.91D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26212711099 Delta-E= -0.000000007137 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26212711099 IErMin=10 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-04 0.153D-02 0.412D-03 0.101D-02 0.577D-02-0.571D-02 Coeff-Com: -0.565D-01-0.722D-01 0.713D-01 0.105D+01 Coeff: -0.429D-04 0.153D-02 0.412D-03 0.101D-02 0.577D-02-0.571D-02 Coeff: -0.565D-01-0.722D-01 0.713D-01 0.105D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.43D-07 MaxDP=1.60D-05 DE=-7.14D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26212711286 Delta-E= -0.000000001877 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26212711286 IErMin=11 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-05-0.158D-02 0.172D-03-0.100D-02 0.155D-01 0.128D-01 Coeff-Com: -0.169D-01-0.155D+00-0.221D+00 0.614D+00 0.753D+00 Coeff: -0.387D-05-0.158D-02 0.172D-03-0.100D-02 0.155D-01 0.128D-01 Coeff: -0.169D-01-0.155D+00-0.221D+00 0.614D+00 0.753D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.92D-07 MaxDP=9.73D-06 DE=-1.88D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26212711337 Delta-E= -0.000000000507 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26212711337 IErMin=12 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 7.65D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-05-0.821D-03-0.288D-03-0.225D-03 0.274D-02 0.461D-02 Coeff-Com: 0.855D-02-0.208D-01-0.794D-01-0.108D+00 0.233D+00 0.961D+00 Coeff: 0.779D-05-0.821D-03-0.288D-03-0.225D-03 0.274D-02 0.461D-02 Coeff: 0.855D-02-0.208D-01-0.794D-01-0.108D+00 0.233D+00 0.961D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=4.97D-06 DE=-5.07D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26212711351 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26212711351 IErMin=13 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 5.85D-12 BMatP= 7.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-05 0.337D-04-0.587D-04-0.174D-05-0.180D-02-0.744D-03 Coeff-Com: 0.505D-02 0.198D-01 0.123D-01-0.127D+00-0.578D-01 0.272D+00 Coeff-Com: 0.878D+00 Coeff: 0.320D-05 0.337D-04-0.587D-04-0.174D-05-0.180D-02-0.744D-03 Coeff: 0.505D-02 0.198D-01 0.123D-01-0.127D+00-0.578D-01 0.272D+00 Coeff: 0.878D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=1.37D-06 DE=-1.43D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26212711353 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26212711353 IErMin=14 ErrMin= 9.96D-08 ErrMax= 9.96D-08 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 5.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-07 0.169D-03 0.393D-04 0.202D-04-0.136D-02-0.111D-02 Coeff-Com: 0.683D-03 0.130D-01 0.198D-01-0.369D-01-0.698D-01-0.345D-01 Coeff-Com: 0.361D+00 0.749D+00 Coeff: -0.608D-07 0.169D-03 0.393D-04 0.202D-04-0.136D-02-0.111D-02 Coeff: 0.683D-03 0.130D-01 0.198D-01-0.369D-01-0.698D-01-0.345D-01 Coeff: 0.361D+00 0.749D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.28D-07 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26212711354 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26212711354 IErMin=15 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 7.43D-14 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-06 0.429D-04 0.104D-04 0.177D-04-0.171D-03-0.168D-03 Coeff-Com: -0.379D-03 0.134D-02 0.357D-02 0.395D-02-0.138D-01-0.316D-01 Coeff-Com: -0.126D-01 0.187D+00 0.863D+00 Coeff: -0.336D-06 0.429D-04 0.104D-04 0.177D-04-0.171D-03-0.168D-03 Coeff: -0.379D-03 0.134D-02 0.357D-02 0.395D-02-0.138D-01-0.316D-01 Coeff: -0.126D-01 0.187D+00 0.863D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.69D-09 MaxDP=7.91D-08 DE=-7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26212711 A.U. after 15 cycles Convg = 0.5691D-08 -V/T = 2.0036 KE= 3.854225194704D+03 PE=-1.166977351860D+04 EE= 2.724091478989D+03 Leave Link 502 at Sat Feb 6 19:44:44 2010, MaxMem= 33554432 cpu: 25.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:44:44 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:44:44 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:44:51 2010, MaxMem= 33554432 cpu: 6.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.04862565D+00 6.94218159D-01 6.98064820D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.005826066 -0.006176594 -0.007194665 2 17 -0.002777587 0.001361725 0.002815689 3 17 0.000607192 -0.000083518 0.000370888 4 17 0.000264744 0.000973549 -0.000107545 5 6 -0.002357293 0.000997974 -0.001192688 6 6 -0.006493234 0.000967651 0.004310817 7 17 0.002476592 0.000541832 0.001096878 8 1 0.000227240 0.001044532 -0.000239307 9 1 0.000364873 0.000105628 -0.000404952 10 17 0.001861408 0.000267223 0.000544884 ------------------------------------------------------------------- Cartesian Forces: Max 0.007194665 RMS 0.002741807 Leave Link 716 at Sat Feb 6 19:44:51 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002670218 RMS 0.001029638 Search for a local minimum. Step number 26 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10296D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 24 23 25 26 DE= -4.62D-04 DEPred=-4.49D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 4.2426D-01 3.6691D-01 Trust test= 1.03D+00 RLast= 1.22D-01 DXMaxT set to 3.67D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00624 0.01537 0.02971 0.03134 Eigenvalues --- 0.03864 0.04501 0.05835 0.07142 0.08014 Eigenvalues --- 0.08689 0.09320 0.11403 0.12932 0.14144 Eigenvalues --- 0.16567 0.19101 0.19710 0.23945 0.27463 Eigenvalues --- 0.30227 0.37141 0.37400 0.385391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.02937523D-04 EMin= 2.22767994D-03 Quartic linear search produced a step of 0.05896. Iteration 1 RMS(Cart)= 0.02690499 RMS(Int)= 0.00950447 Iteration 2 RMS(Cart)= 0.01287254 RMS(Int)= 0.00063777 Iteration 3 RMS(Cart)= 0.00007464 RMS(Int)= 0.00063361 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36635 -0.00030 -0.00086 -0.01492 -0.01578 4.35057 R2 4.32384 -0.00065 0.00028 -0.00772 -0.00745 4.31639 R3 4.23800 0.00013 -0.00004 -0.00453 -0.00457 4.23343 R4 3.51711 0.00260 -0.00062 0.02548 0.02450 3.54160 R5 3.64702 0.00046 0.00205 0.01392 0.01566 3.66268 R6 2.67843 -0.00156 -0.00025 -0.00700 -0.00635 2.67208 R7 3.44895 0.00267 0.00118 0.02221 0.02339 3.47234 R8 2.04323 -0.00017 -0.00010 -0.00094 -0.00104 2.04219 R9 2.04046 -0.00012 0.00015 -0.00106 -0.00091 2.03955 R10 3.44774 0.00123 0.00088 0.01394 0.01482 3.46256 A1 1.58314 0.00013 0.00028 0.00922 0.00966 1.59281 A2 1.55263 0.00108 -0.00009 0.00602 0.00488 1.55751 A3 2.41696 0.00009 0.00142 -0.01959 -0.01534 2.40162 A4 3.08399 0.00102 -0.00163 0.02935 0.02628 3.11027 A5 1.61229 0.00039 -0.00105 -0.02274 -0.02374 1.58855 A6 1.51407 0.00067 -0.00152 0.01001 0.00886 1.52293 A7 1.79740 -0.00178 0.00022 0.01084 0.01066 1.80806 A8 1.61550 -0.00153 0.00084 -0.01435 -0.01424 1.60125 A9 2.11787 -0.00148 -0.00120 -0.02762 -0.02875 2.08912 A10 1.88837 0.00182 -0.00007 0.01651 0.01657 1.90494 A11 2.14018 -0.00078 -0.00009 -0.00060 -0.00168 2.13851 A12 2.07524 0.00066 0.00055 -0.00118 0.00028 2.07552 A13 1.91287 0.00012 -0.00013 0.00789 0.00780 1.92068 A14 1.89380 0.00126 -0.00039 0.00706 0.00647 1.90027 A15 2.22817 -0.00217 0.00040 -0.01737 -0.01705 2.21112 A16 2.04181 0.00070 0.00130 0.02252 0.02342 2.06523 A17 2.15134 -0.00157 -0.00079 -0.03001 -0.03057 2.12077 A18 1.90348 0.00074 0.00011 0.01051 0.01080 1.91429 D1 1.15812 -0.00012 0.00117 -0.02456 -0.02443 1.13369 D2 -1.07335 -0.00085 0.00254 -0.02856 -0.02706 -1.10040 D3 2.79450 0.00053 0.00060 -0.03868 -0.03790 2.75660 D4 0.56304 -0.00020 0.00197 -0.04268 -0.04053 0.52251 D5 -0.64712 0.00028 0.00036 -0.03740 -0.03707 -0.68419 D6 -2.87859 -0.00044 0.00172 -0.04140 -0.03970 -2.91828 D7 0.42869 -0.00031 -0.00085 -0.15889 -0.15991 0.26877 D8 -1.90836 -0.00074 -0.00099 -0.16612 -0.16710 -2.07546 D9 -0.26324 -0.00053 -0.00131 -0.06627 -0.06782 -0.33107 D10 -2.60029 -0.00096 -0.00146 -0.07349 -0.07501 -2.67530 D11 2.47729 0.00025 -0.00093 -0.05668 -0.05781 2.41949 D12 0.14024 -0.00019 -0.00107 -0.06390 -0.06499 0.07525 D13 -2.53733 -0.00015 -0.00213 -0.03025 -0.03222 -2.56955 D14 -0.08403 -0.00002 -0.00104 -0.02005 -0.02122 -0.10525 D15 -0.02522 -0.00010 -0.00157 -0.01639 -0.01769 -0.04291 D16 2.42808 0.00003 -0.00047 -0.00620 -0.00669 2.42139 Item Value Threshold Converged? Maximum Force 0.002670 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.112201 0.001800 NO RMS Displacement 0.039708 0.001200 NO Predicted change in Energy=-3.790611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:44:51 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.976819 0.342478 -0.027965 2 17 0 -1.075609 -1.839511 0.699633 3 17 0 -3.242850 0.404673 -0.308174 4 17 0 1.170802 0.028788 -0.582919 5 6 0 -0.990025 2.056259 0.730431 6 6 0 -0.939791 2.167963 -0.678258 7 17 0 0.397686 2.583204 1.813448 8 1 0 -1.933227 2.213796 1.233839 9 1 0 -1.857860 2.368205 -1.209206 10 17 0 0.456252 3.000779 -1.523731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.302224 0.000000 3 Cl 2.284137 3.278562 0.000000 4 Cl 2.240234 3.190900 4.438141 0.000000 5 C 1.874136 3.896832 2.980211 3.241096 0.000000 6 C 1.938208 4.239915 2.924079 3.006620 1.414003 7 Cl 3.209504 4.792869 4.743499 3.586827 1.837481 8 H 2.451264 4.177342 2.714009 4.208309 1.080680 9 H 2.505022 4.686198 2.566225 3.877873 2.147706 10 Cl 3.370100 5.542414 4.679819 3.198194 2.839909 6 7 8 9 10 6 C 0.000000 7 Cl 2.858297 0.000000 8 H 2.155256 2.430137 0.000000 9 H 1.079284 3.777585 2.449079 0.000000 10 Cl 1.832306 3.363712 3.732713 2.419544 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8726170 0.5272242 0.4745665 Leave Link 202 at Sat Feb 6 19:44:51 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.5524964809 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:44:51 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:44:51 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:44:51 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46336916399 Leave Link 401 at Sat Feb 6 19:44:53 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26065330740 DIIS: error= 3.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26065330740 IErMin= 1 ErrMin= 3.70D-03 ErrMax= 3.70D-03 EMaxC= 1.00D-01 BMatC= 2.18D-03 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 GapD= 0.110 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.41D-04 MaxDP=1.05D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26211975107 Delta-E= -0.001466443671 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26211975107 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: 0.612D-01 0.939D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.604D-01 0.940D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.71D-04 MaxDP=1.08D-02 DE=-1.47D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26015627146 Delta-E= 0.001963479610 Rises=F Damp=F DIIS: error= 7.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26211975107 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 7.33D-03 EMaxC= 1.00D-01 BMatC= 3.83D-03 BMatP= 1.48D-04 IDIUse=3 WtCom= 1.05D-01 WtEn= 8.95D-01 Coeff-Com: -0.336D-02 0.845D+00 0.158D+00 Coeff-En: 0.000D+00 0.890D+00 0.110D+00 Coeff: -0.351D-03 0.885D+00 0.115D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=4.84D-03 DE= 1.96D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26207323820 Delta-E= -0.001916966737 Rises=F Damp=F DIIS: error= 1.85D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26211975107 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.48D-04 IDIUse=3 WtCom= 1.89D-01 WtEn= 8.11D-01 Coeff-Com: -0.798D-02 0.517D+00-0.472D-01 0.539D+00 Coeff-En: 0.000D+00 0.557D+00 0.000D+00 0.443D+00 Coeff: -0.151D-02 0.549D+00-0.891D-02 0.461D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=3.97D-03 DE=-1.92D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26224196983 Delta-E= -0.000168731627 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26224196983 IErMin= 5 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: -0.198D-02 0.140D-01 0.862D-01-0.857D-01 0.987D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.801D-01 0.920D+00 Coeff: -0.197D-02 0.139D-01 0.858D-01-0.849D-01 0.987D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=4.36D-04 DE=-1.69D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26225210175 Delta-E= -0.000010131928 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26225210175 IErMin= 6 ErrMin= 7.92D-05 ErrMax= 7.92D-05 EMaxC= 1.00D-01 BMatC= 3.94D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03-0.614D-01 0.515D-01-0.114D+00 0.473D+00 0.651D+00 Coeff: 0.165D-03-0.614D-01 0.515D-01-0.114D+00 0.473D+00 0.651D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=2.37D-04 DE=-1.01D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26225316079 Delta-E= -0.000001059039 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26225316079 IErMin= 7 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 3.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-03-0.364D-01-0.430D-03-0.321D-01-0.945D-01 0.361D+00 Coeff-Com: 0.802D+00 Coeff: 0.742D-03-0.364D-01-0.430D-03-0.321D-01-0.945D-01 0.361D+00 Coeff: 0.802D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=2.45D-04 DE=-1.06D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26225373085 Delta-E= -0.000000570060 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26225373085 IErMin= 8 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03 0.689D-02-0.189D-01 0.270D-01-0.177D+00-0.101D+00 Coeff-Com: 0.255D+00 0.101D+01 Coeff: 0.166D-03 0.689D-02-0.189D-01 0.270D-01-0.177D+00-0.101D+00 Coeff: 0.255D+00 0.101D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=1.95D-04 DE=-5.70D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26225393510 Delta-E= -0.000000204243 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26225393510 IErMin= 9 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 3.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.133D-01-0.101D-01 0.231D-01-0.700D-01-0.150D+00 Coeff-Com: -0.833D-01 0.538D+00 0.739D+00 Coeff: -0.103D-03 0.133D-01-0.101D-01 0.231D-01-0.700D-01-0.150D+00 Coeff: -0.833D-01 0.538D+00 0.739D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=8.46D-05 DE=-2.04D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26225396601 Delta-E= -0.000000030917 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26225396601 IErMin=10 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 5.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-04 0.906D-03 0.178D-02-0.116D-02 0.111D-01-0.741D-02 Coeff-Com: -0.475D-01-0.430D-01 0.979D-01 0.987D+00 Coeff: -0.330D-04 0.906D-03 0.178D-02-0.116D-02 0.111D-01-0.741D-02 Coeff: -0.475D-01-0.430D-01 0.979D-01 0.987D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.03D-05 DE=-3.09D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26225396897 Delta-E= -0.000000002960 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26225396897 IErMin=11 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-06-0.135D-02 0.192D-02-0.332D-02 0.138D-01 0.170D-01 Coeff-Com: -0.112D-01-0.897D-01-0.498D-01 0.463D+00 0.660D+00 Coeff: -0.548D-06-0.135D-02 0.192D-02-0.332D-02 0.138D-01 0.170D-01 Coeff: -0.112D-01-0.897D-01-0.498D-01 0.463D+00 0.660D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=3.64D-06 DE=-2.96D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26225396923 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 8.67D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26225396923 IErMin=12 ErrMin= 8.67D-07 ErrMax= 8.67D-07 EMaxC= 1.00D-01 BMatC= 7.10D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-05-0.639D-03 0.345D-03-0.992D-03 0.364D-02 0.749D-02 Coeff-Com: 0.273D-02-0.273D-01-0.317D-01 0.301D-01 0.246D+00 0.770D+00 Coeff: 0.425D-05-0.639D-03 0.345D-03-0.992D-03 0.364D-02 0.749D-02 Coeff: 0.273D-02-0.273D-01-0.317D-01 0.301D-01 0.246D+00 0.770D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.32D-06 DE=-2.54D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26225396929 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26225396929 IErMin=13 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 3.41D-12 BMatP= 7.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-05 0.966D-05-0.963D-04 0.699D-04-0.754D-03-0.308D-03 Coeff-Com: 0.194D-02 0.474D-02-0.149D-02-0.485D-01-0.251D-01 0.166D+00 Coeff-Com: 0.903D+00 Coeff: 0.119D-05 0.966D-05-0.963D-04 0.699D-04-0.754D-03-0.308D-03 Coeff: 0.194D-02 0.474D-02-0.149D-02-0.485D-01-0.251D-01 0.166D+00 Coeff: 0.903D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=4.62D-07 DE=-6.64D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26225396929 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26225396929 IErMin=14 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 3.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-06 0.784D-04-0.699D-04 0.138D-03-0.671D-03-0.951D-03 Coeff-Com: 0.154D-03 0.496D-02 0.315D-02-0.192D-01-0.377D-01-0.358D-01 Coeff-Com: 0.299D+00 0.787D+00 Coeff: -0.146D-06 0.784D-04-0.699D-04 0.138D-03-0.671D-03-0.951D-03 Coeff: 0.154D-03 0.496D-02 0.315D-02-0.192D-01-0.377D-01-0.358D-01 Coeff: 0.299D+00 0.787D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.62D-07 DE= 2.73D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26225396931 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26225396931 IErMin=15 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 5.03D-14 BMatP= 1.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-06 0.336D-04-0.224D-04 0.578D-04-0.211D-03-0.336D-03 Coeff-Com: -0.192D-03 0.154D-02 0.140D-02-0.155D-02-0.119D-01-0.376D-01 Coeff-Com: -0.249D-02 0.352D+00 0.699D+00 Coeff: -0.197D-06 0.336D-04-0.224D-04 0.578D-04-0.211D-03-0.336D-03 Coeff: -0.192D-03 0.154D-02 0.140D-02-0.155D-02-0.119D-01-0.376D-01 Coeff: -0.249D-02 0.352D+00 0.699D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=6.06D-08 DE=-1.82D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26225397 A.U. after 15 cycles Convg = 0.4665D-08 -V/T = 2.0036 KE= 3.854199684721D+03 PE=-1.167254015835D+04 EE= 2.725525723177D+03 Leave Link 502 at Sat Feb 6 19:45:16 2010, MaxMem= 33554432 cpu: 23.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:45:17 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:45:17 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:45:22 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.01918390D+00 6.84939052D-01 1.35742316D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.005211217 0.000274470 -0.004397669 2 17 -0.002877096 0.000414261 0.002886601 3 17 0.000421594 -0.000126905 -0.000856381 4 17 0.000677907 -0.000791889 -0.000119941 5 6 -0.000923355 -0.001977600 0.000636635 6 6 -0.000623962 0.000403831 0.002536660 7 17 -0.001377208 0.000043501 -0.001129478 8 1 0.000911173 0.000166823 0.000897715 9 1 -0.000265382 0.000964016 0.000303844 10 17 -0.001154888 0.000629493 -0.000757985 ------------------------------------------------------------------- Cartesian Forces: Max 0.005211217 RMS 0.001690881 Leave Link 716 at Sat Feb 6 19:45:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001691396 RMS 0.000769395 Search for a local minimum. Step number 27 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76940D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 23 25 26 27 DE= -1.27D-04 DEPred=-3.79D-04 R= 3.35D-01 Trust test= 3.35D-01 RLast= 2.96D-01 DXMaxT set to 3.67D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00708 0.02235 0.02792 0.03147 Eigenvalues --- 0.03840 0.04619 0.05836 0.07078 0.08549 Eigenvalues --- 0.08741 0.09438 0.11227 0.13098 0.13672 Eigenvalues --- 0.16788 0.19625 0.20387 0.24244 0.27114 Eigenvalues --- 0.30441 0.37179 0.37311 0.384061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48324087D-04 EMin= 2.05171275D-03 Quartic linear search produced a step of -0.39062. Iteration 1 RMS(Cart)= 0.02014509 RMS(Int)= 0.00466104 Iteration 2 RMS(Cart)= 0.00056434 RMS(Int)= 0.00042786 Iteration 3 RMS(Cart)= 0.00001193 RMS(Int)= 0.00042780 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35057 0.00064 0.00616 -0.00838 -0.00221 4.34836 R2 4.31639 -0.00031 0.00291 -0.00735 -0.00444 4.31195 R3 4.23343 0.00079 0.00178 -0.00537 -0.00358 4.22985 R4 3.54160 -0.00161 -0.00957 0.00371 -0.00565 3.53596 R5 3.66268 0.00057 -0.00612 0.01080 0.00494 3.66762 R6 2.67208 0.00101 0.00248 0.00214 0.00399 2.67607 R7 3.47234 -0.00169 -0.00914 0.00578 -0.00335 3.46898 R8 2.04219 -0.00035 0.00041 -0.00073 -0.00033 2.04186 R9 2.03955 0.00025 0.00035 0.00122 0.00157 2.04113 R10 3.46256 -0.00024 -0.00579 0.00556 -0.00022 3.46233 A1 1.59281 -0.00011 -0.00377 0.00054 -0.00344 1.58937 A2 1.55751 -0.00070 -0.00191 0.00361 0.00239 1.55990 A3 2.40162 -0.00017 0.00599 0.00173 0.00562 2.40724 A4 3.11027 -0.00041 -0.01026 -0.00590 -0.01527 3.09500 A5 1.58855 0.00024 0.00927 0.00023 0.00944 1.59799 A6 1.52293 -0.00026 -0.00346 -0.00760 -0.01134 1.51158 A7 1.80806 0.00133 -0.00417 0.01163 0.00769 1.81575 A8 1.60125 0.00093 0.00556 0.00225 0.00831 1.60956 A9 2.08912 0.00066 0.01123 -0.00405 0.00716 2.09628 A10 1.90494 -0.00033 -0.00647 0.00801 0.00142 1.90636 A11 2.13851 -0.00007 0.00065 -0.00719 -0.00602 2.13249 A12 2.07552 0.00006 -0.00011 0.01148 0.01083 2.08635 A13 1.92068 -0.00042 -0.00305 -0.00628 -0.00933 1.91135 A14 1.90027 0.00001 -0.00253 0.00271 0.00028 1.90055 A15 2.21112 0.00163 0.00666 0.00509 0.01171 2.22283 A16 2.06523 -0.00059 -0.00915 0.00337 -0.00555 2.05968 A17 2.12077 0.00129 0.01194 -0.00282 0.00891 2.12968 A18 1.91429 -0.00110 -0.00422 -0.00386 -0.00813 1.90616 D1 1.13369 0.00040 0.00954 0.01678 0.02689 1.16058 D2 -1.10040 0.00076 0.01057 0.02153 0.03269 -1.06771 D3 2.75660 0.00048 0.01480 0.01797 0.03266 2.78926 D4 0.52251 0.00084 0.01583 0.02271 0.03846 0.56097 D5 -0.68419 0.00000 0.01448 -0.00366 0.01082 -0.67337 D6 -2.91828 0.00036 0.01551 0.00109 0.01663 -2.90166 D7 0.26877 -0.00023 0.06246 -0.11810 -0.05553 0.21324 D8 -2.07546 -0.00030 0.06527 -0.12128 -0.05596 -2.13142 D9 -0.33107 0.00139 0.02649 0.00606 0.03267 -0.29840 D10 -2.67530 0.00132 0.02930 0.00288 0.03224 -2.64306 D11 2.41949 -0.00001 0.02258 -0.01760 0.00506 2.42455 D12 0.07525 -0.00008 0.02539 -0.02078 0.00463 0.07989 D13 -2.56955 0.00087 0.01258 -0.00135 0.01118 -2.55837 D14 -0.10525 -0.00021 0.00829 -0.00810 0.00022 -0.10503 D15 -0.04291 -0.00008 0.00691 -0.00692 -0.00015 -0.04306 D16 2.42139 -0.00116 0.00261 -0.01367 -0.01111 2.41028 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.080748 0.001800 NO RMS Displacement 0.020246 0.001200 NO Predicted change in Energy=-1.682699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:45:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.971083 0.341507 -0.016322 2 17 0 -1.093717 -1.841100 0.702027 3 17 0 -3.227373 0.402838 -0.350904 4 17 0 1.171018 0.011413 -0.575432 5 6 0 -0.984737 2.054378 0.736726 6 6 0 -0.940057 2.167171 -0.674184 7 17 0 0.403695 2.601400 1.805764 8 1 0 -1.920803 2.208171 1.254050 9 1 0 -1.864165 2.366420 -1.196656 10 17 0 0.435779 3.014435 -1.537972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.301052 0.000000 3 Cl 2.281787 3.270537 0.000000 4 Cl 2.238339 3.192606 4.421478 0.000000 5 C 1.871148 3.897157 2.989974 3.246959 0.000000 6 C 1.940823 4.240732 2.906750 3.018887 1.416117 7 Cl 3.212029 4.816252 4.761255 3.600959 1.835706 8 H 2.449540 4.169580 2.746312 4.210950 1.080507 9 H 2.508198 4.679938 2.535604 3.891569 2.146795 10 Cl 3.382192 5.561761 4.652768 3.238086 2.848478 6 7 8 9 10 6 C 0.000000 7 Cl 2.853834 0.000000 8 H 2.163708 2.421221 0.000000 9 H 1.080117 3.770004 2.456463 0.000000 10 Cl 1.832187 3.369302 3.741514 2.413744 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8722174 0.5252365 0.4732886 Leave Link 202 at Sat Feb 6 19:45:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1223.6458819829 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:45:22 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:45:23 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:45:23 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46405263795 Leave Link 401 at Sat Feb 6 19:45:24 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26204028536 DIIS: error= 2.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26204028536 IErMin= 1 ErrMin= 2.07D-03 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 6.69D-04 BMatP= 6.69D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 GapD= 0.110 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.73D-04 MaxDP=7.50D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26240070902 Delta-E= -0.000360423660 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26240070902 IErMin= 2 ErrMin= 3.46D-04 ErrMax= 3.46D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 6.69D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: 0.290D-01 0.971D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.289D-01 0.971D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=4.26D-03 DE=-3.60D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26226797198 Delta-E= 0.000132737036 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26240070902 IErMin= 2 ErrMin= 3.46D-04 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 2.01D-05 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: -0.444D-03 0.802D+00 0.198D+00 Coeff-En: 0.000D+00 0.836D+00 0.164D+00 Coeff: -0.846D-04 0.829D+00 0.171D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.97D-03 DE= 1.33D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26241046544 Delta-E= -0.000142493457 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26241046544 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.03D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 EnCoef did 1 forward-backward iterations Coeff-Com: -0.685D-02 0.523D+00 0.149D+00 0.335D+00 Coeff-En: 0.000D+00 0.337D+00 0.469D-01 0.616D+00 Coeff: -0.683D-02 0.523D+00 0.148D+00 0.336D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=9.10D-04 DE=-1.42D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26242512703 Delta-E= -0.000014661588 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26242512703 IErMin= 5 ErrMin= 5.50D-05 ErrMax= 5.50D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-03 0.211D-03 0.129D-01 0.421D-01 0.946D+00 Coeff: -0.975D-03 0.211D-03 0.129D-01 0.421D-01 0.946D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=2.26D-04 DE=-1.47D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26242578764 Delta-E= -0.000000660608 Rises=F Damp=F DIIS: error= 3.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26242578764 IErMin= 6 ErrMin= 3.51D-05 ErrMax= 3.51D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.871D-01-0.204D-01-0.227D-01 0.600D+00 0.529D+00 Coeff: 0.477D-03-0.871D-01-0.204D-01-0.227D-01 0.600D+00 0.529D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=1.11D-04 DE=-6.61D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26242613430 Delta-E= -0.000000346663 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26242613430 IErMin= 7 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-03-0.279D-01-0.154D-01-0.107D-01-0.114D+00 0.129D+00 Coeff-Com: 0.104D+01 Coeff: 0.483D-03-0.279D-01-0.154D-01-0.107D-01-0.114D+00 0.129D+00 Coeff: 0.104D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=7.75D-06 MaxDP=1.35D-04 DE=-3.47D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26242628694 Delta-E= -0.000000152645 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26242628694 IErMin= 8 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03 0.117D-01 0.139D-02-0.486D-02-0.261D+00-0.998D-01 Coeff-Com: 0.582D+00 0.770D+00 Coeff: 0.106D-03 0.117D-01 0.139D-02-0.486D-02-0.261D+00-0.998D-01 Coeff: 0.582D+00 0.770D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=8.08D-05 DE=-1.53D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26242633614 Delta-E= -0.000000049193 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26242633614 IErMin= 9 ErrMin= 4.59D-06 ErrMax= 4.59D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-04 0.109D-01 0.547D-02-0.255D-02-0.873D-01-0.701D-01 Coeff-Com: 0.119D-01 0.337D+00 0.795D+00 Coeff: -0.550D-04 0.109D-01 0.547D-02-0.255D-02-0.873D-01-0.701D-01 Coeff: 0.119D-01 0.337D+00 0.795D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=3.19D-05 DE=-4.92D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26242634333 Delta-E= -0.000000007197 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26242634333 IErMin=10 ErrMin= 2.78D-06 ErrMax= 2.78D-06 EMaxC= 1.00D-01 BMatC= 8.19D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-04 0.308D-02 0.101D-02 0.158D-02-0.184D-02-0.141D-01 Coeff-Com: -0.716D-01 0.230D-01 0.307D+00 0.752D+00 Coeff: -0.406D-04 0.308D-02 0.101D-02 0.158D-02-0.184D-02-0.141D-01 Coeff: -0.716D-01 0.230D-01 0.307D+00 0.752D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=8.48D-06 DE=-7.20D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26242634445 Delta-E= -0.000000001113 Rises=F Damp=F DIIS: error= 8.28D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26242634445 IErMin=11 ErrMin= 8.28D-07 ErrMax= 8.28D-07 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 8.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-05-0.170D-02-0.129D-02 0.184D-02 0.257D-01 0.126D-01 Coeff-Com: -0.461D-01-0.844D-01-0.575D-01 0.362D+00 0.789D+00 Coeff: -0.201D-05-0.170D-02-0.129D-02 0.184D-02 0.257D-01 0.126D-01 Coeff: -0.461D-01-0.844D-01-0.575D-01 0.362D+00 0.789D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=4.08D-06 DE=-1.11D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26242634464 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26242634464 IErMin=12 ErrMin= 5.25D-07 ErrMax= 5.25D-07 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 9.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-05-0.952D-03-0.346D-03-0.655D-04 0.771D-02 0.524D-02 Coeff-Com: -0.188D-02-0.264D-01-0.622D-01 0.518D-03 0.257D+00 0.821D+00 Coeff: 0.488D-05-0.952D-03-0.346D-03-0.655D-04 0.771D-02 0.524D-02 Coeff: -0.188D-02-0.264D-01-0.622D-01 0.518D-03 0.257D+00 0.821D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.28D-08 MaxDP=8.94D-07 DE=-1.89D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26242634466 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26242634466 IErMin=13 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-05-0.189D-03 0.399D-04-0.335D-03-0.171D-03 0.689D-03 Coeff-Com: 0.535D-02 0.778D-03-0.200D-01-0.504D-01 0.168D-02 0.377D+00 Coeff-Com: 0.686D+00 Coeff: 0.241D-05-0.189D-03 0.399D-04-0.335D-03-0.171D-03 0.689D-03 Coeff: 0.535D-02 0.778D-03-0.200D-01-0.504D-01 0.168D-02 0.377D+00 Coeff: 0.686D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=4.00D-07 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26242634465 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 8.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26242634466 IErMin=13 ErrMin= 4.52D-08 ErrMax= 8.52D-08 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-07 0.114D-03 0.412D-04-0.500D-04-0.146D-02-0.548D-03 Coeff-Com: 0.195D-02 0.503D-02 0.450D-02-0.151D-01-0.469D-01-0.206D-01 Coeff-Com: 0.232D+00 0.841D+00 Coeff: -0.642D-07 0.114D-03 0.412D-04-0.500D-04-0.146D-02-0.548D-03 Coeff: 0.195D-02 0.503D-02 0.450D-02-0.151D-01-0.469D-01-0.206D-01 Coeff: 0.232D+00 0.841D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.30D-07 DE= 2.73D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26242634465 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.26242634466 IErMin=15 ErrMin= 1.13D-08 ErrMax= 1.13D-08 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 6.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-06 0.591D-04 0.841D-05 0.181D-04-0.469D-03-0.236D-03 Coeff-Com: 0.171D-03 0.142D-02 0.340D-02 0.327D-04-0.149D-01-0.441D-01 Coeff-Com: -0.880D-03 0.247D+00 0.809D+00 Coeff: -0.302D-06 0.591D-04 0.841D-05 0.181D-04-0.469D-03-0.236D-03 Coeff: 0.171D-03 0.142D-02 0.340D-02 0.327D-04-0.149D-01-0.441D-01 Coeff: -0.880D-03 0.247D+00 0.809D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=4.88D-08 DE= 7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26242634 A.U. after 15 cycles Convg = 0.3931D-08 -V/T = 2.0036 KE= 3.854201541867D+03 PE=-1.167069713368D+04 EE= 2.724587283487D+03 Leave Link 502 at Sat Feb 6 19:45:48 2010, MaxMem= 33554432 cpu: 23.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:45:48 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:45:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:45:54 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.01931302D+00 6.80802198D-01 5.53634563D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004845670 0.000078806 -0.006873481 2 17 -0.002693445 0.000358423 0.003251355 3 17 -0.000332071 -0.000391466 0.000031372 4 17 0.001043022 0.000349016 -0.000001872 5 6 -0.000014034 -0.000870935 -0.000320069 6 6 -0.002888711 0.000787818 0.003782400 7 17 -0.000148866 -0.000132408 -0.000420146 8 1 0.000068183 0.000199088 -0.000177493 9 1 0.000390590 0.000188625 0.000482215 10 17 -0.000270339 -0.000566967 0.000245719 ------------------------------------------------------------------- Cartesian Forces: Max 0.006873481 RMS 0.001961808 Leave Link 716 at Sat Feb 6 19:45:54 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000992183 RMS 0.000458125 Search for a local minimum. Step number 28 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45813D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 23 25 26 27 28 DE= -1.72D-04 DEPred=-1.68D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 6.1707D-01 3.6382D-01 Trust test= 1.02D+00 RLast= 1.21D-01 DXMaxT set to 3.67D-01 Eigenvalues --- 0.00171 0.00737 0.01817 0.03046 0.03332 Eigenvalues --- 0.03678 0.04865 0.05919 0.07197 0.08557 Eigenvalues --- 0.08854 0.10468 0.11064 0.13410 0.13939 Eigenvalues --- 0.16818 0.19658 0.20258 0.25790 0.28856 Eigenvalues --- 0.30856 0.37160 0.37474 0.404301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-2.54230165D-05. DIIS coeffs: 1.05744 -0.05744 Iteration 1 RMS(Cart)= 0.01113174 RMS(Int)= 0.00467174 Iteration 2 RMS(Cart)= 0.00063765 RMS(Int)= 0.00024020 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00024016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34836 0.00082 -0.00013 0.00196 0.00184 4.35020 R2 4.31195 0.00032 -0.00026 0.00293 0.00267 4.31462 R3 4.22985 0.00094 -0.00021 0.00416 0.00395 4.23380 R4 3.53596 -0.00081 -0.00032 -0.00490 -0.00510 3.53086 R5 3.66762 -0.00099 0.00028 -0.00669 -0.00625 3.66137 R6 2.67607 -0.00066 0.00023 -0.00013 -0.00028 2.67579 R7 3.46898 -0.00040 -0.00019 0.00425 0.00405 3.47304 R8 2.04186 -0.00012 -0.00002 -0.00109 -0.00110 2.04076 R9 2.04113 -0.00054 0.00009 -0.00095 -0.00085 2.04027 R10 3.46233 -0.00058 -0.00001 0.00377 0.00375 3.46609 A1 1.58937 -0.00052 -0.00020 -0.00661 -0.00687 1.58250 A2 1.55990 0.00057 0.00014 0.00416 0.00475 1.56465 A3 2.40724 -0.00005 0.00032 0.00140 0.00039 2.40763 A4 3.09500 0.00004 -0.00088 -0.01188 -0.01251 3.08249 A5 1.59799 0.00040 0.00054 -0.00093 -0.00040 1.59759 A6 1.51158 0.00054 -0.00065 -0.00605 -0.00681 1.50477 A7 1.81575 -0.00069 0.00044 -0.00224 -0.00169 1.81406 A8 1.60956 -0.00056 0.00048 0.00696 0.00776 1.61732 A9 2.09628 -0.00053 0.00041 -0.00315 -0.00277 2.09351 A10 1.90636 0.00059 0.00008 0.00942 0.00944 1.91580 A11 2.13249 -0.00025 -0.00035 -0.00495 -0.00515 2.12734 A12 2.08635 0.00013 0.00062 0.00553 0.00593 2.09227 A13 1.91135 0.00010 -0.00054 -0.00291 -0.00341 1.90793 A14 1.90055 0.00052 0.00002 0.00722 0.00725 1.90780 A15 2.22283 -0.00070 0.00067 -0.00344 -0.00281 2.22002 A16 2.05968 -0.00003 -0.00032 0.00131 0.00106 2.06074 A17 2.12968 -0.00003 0.00051 -0.00102 -0.00062 2.12907 A18 1.90616 0.00013 -0.00047 -0.00236 -0.00281 1.90334 D1 1.16058 0.00024 0.00154 0.02448 0.02618 1.18676 D2 -1.06771 -0.00003 0.00188 0.02208 0.02416 -1.04356 D3 2.78926 -0.00010 0.00188 0.01368 0.01549 2.80476 D4 0.56097 -0.00037 0.00221 0.01128 0.01348 0.57445 D5 -0.67337 0.00019 0.00062 0.01980 0.02044 -0.65293 D6 -2.90166 -0.00008 0.00095 0.01740 0.01842 -2.88324 D7 0.21324 -0.00035 -0.00319 -0.09499 -0.09813 0.11511 D8 -2.13142 -0.00045 -0.00321 -0.09676 -0.09991 -2.23133 D9 -0.29840 0.00021 0.00188 0.00591 0.00781 -0.29059 D10 -2.64306 0.00012 0.00185 0.00414 0.00603 -2.63703 D11 2.42455 0.00062 0.00029 0.01237 0.01266 2.43721 D12 0.07989 0.00052 0.00027 0.01061 0.01088 0.09076 D13 -2.55837 0.00002 0.00064 0.00420 0.00487 -2.55350 D14 -0.10503 0.00017 0.00001 0.00002 0.00004 -0.10499 D15 -0.04306 0.00002 -0.00001 -0.00098 -0.00103 -0.04410 D16 2.41028 0.00018 -0.00064 -0.00516 -0.00586 2.40441 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.036867 0.001800 NO RMS Displacement 0.011066 0.001200 NO Predicted change in Energy=-5.976428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:45:54 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.966628 0.342118 -0.017077 2 17 0 -1.107200 -1.842310 0.695546 3 17 0 -3.222783 0.402885 -0.362156 4 17 0 1.183064 0.013480 -0.555923 5 6 0 -0.985295 2.051451 0.737206 6 6 0 -0.946469 2.164873 -0.673677 7 17 0 0.413169 2.603147 1.794386 8 1 0 -1.914852 2.208013 1.264127 9 1 0 -1.871221 2.367603 -1.192724 10 17 0 0.426775 3.015372 -1.542611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.302024 0.000000 3 Cl 2.283201 3.261184 0.000000 4 Cl 2.240431 3.202411 4.427264 0.000000 5 C 1.868452 3.895891 2.988765 3.244578 0.000000 6 C 1.937515 4.237702 2.895384 3.029400 1.415967 7 Cl 3.208970 4.825045 4.765708 3.580931 1.837852 8 H 2.454012 4.169017 2.759341 4.210183 1.079923 9 H 2.510582 4.676821 2.525208 3.908460 2.146962 10 Cl 3.378626 5.564126 4.640887 3.249136 2.849676 6 7 8 9 10 6 C 0.000000 7 Cl 2.851672 0.000000 8 H 2.166728 2.420121 0.000000 9 H 1.079665 3.767857 2.462416 0.000000 10 Cl 1.834174 3.362390 3.743371 2.413050 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8743964 0.5260048 0.4723941 Leave Link 202 at Sat Feb 6 19:45:54 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1223.7863614899 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:45:54 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:45:54 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:45:54 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46592951354 Leave Link 401 at Sat Feb 6 19:45:56 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26241755099 DIIS: error= 1.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26241755099 IErMin= 1 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.109 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.59D-04 MaxDP=5.31D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26252131183 Delta-E= -0.000103760844 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26252131183 IErMin= 2 ErrMin= 4.04D-04 ErrMax= 4.04D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: 0.709D-01 0.929D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.706D-01 0.929D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=1.94D-03 DE=-1.04D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26238320707 Delta-E= 0.000138104764 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26252131183 IErMin= 2 ErrMin= 4.04D-04 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 1.25D-05 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 Coeff-Com: -0.865D-03 0.832D+00 0.169D+00 Coeff-En: 0.000D+00 0.881D+00 0.119D+00 Coeff: -0.159D-03 0.872D+00 0.128D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.21D-05 MaxDP=1.26D-03 DE= 1.38D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26252374940 Delta-E= -0.000140542335 Rises=F Damp=F DIIS: error= 3.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26252374940 IErMin= 4 ErrMin= 3.71D-04 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: -0.725D-02 0.496D+00 0.149D-02 0.509D+00 Coeff-En: 0.000D+00 0.448D+00 0.000D+00 0.552D+00 Coeff: -0.723D-02 0.496D+00 0.148D-02 0.509D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=6.91D-04 DE=-1.41D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26253212109 Delta-E= -0.000008371684 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26253212109 IErMin= 5 ErrMin= 3.62D-05 ErrMax= 3.62D-05 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.253D-01 0.224D-02 0.855D-01 0.889D+00 Coeff: -0.162D-02 0.253D-01 0.224D-02 0.855D-01 0.889D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=1.52D-04 DE=-8.37D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26253238122 Delta-E= -0.000000260130 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26253238122 IErMin= 6 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 4.75D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-04-0.564D-01-0.781D-02-0.129D-01 0.440D+00 0.637D+00 Coeff: 0.866D-04-0.564D-01-0.781D-02-0.129D-01 0.440D+00 0.637D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=8.87D-05 DE=-2.60D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26253249253 Delta-E= -0.000000111311 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26253249253 IErMin= 7 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 4.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-03-0.439D-01-0.111D-01-0.284D-01-0.968D-01 0.347D+00 Coeff-Com: 0.833D+00 Coeff: 0.697D-03-0.439D-01-0.111D-01-0.284D-01-0.968D-01 0.347D+00 Coeff: 0.833D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.63D-06 MaxDP=9.47D-05 DE=-1.11D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26253255369 Delta-E= -0.000000061160 Rises=F Damp=F DIIS: error= 8.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26253255369 IErMin= 8 ErrMin= 8.05D-06 ErrMax= 8.05D-06 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.217D-02-0.170D-02-0.100D-01-0.216D+00-0.440D-01 Coeff-Com: 0.435D+00 0.838D+00 Coeff: 0.322D-03-0.217D-02-0.170D-02-0.100D-01-0.216D+00-0.440D-01 Coeff: 0.435D+00 0.838D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=6.53D-05 DE=-6.12D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26253257367 Delta-E= -0.000000019986 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26253257367 IErMin= 9 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-04 0.113D-01 0.414D-02 0.662D-03-0.695D-01-0.116D+00 Coeff-Com: -0.557D-01 0.356D+00 0.869D+00 Coeff: -0.666D-04 0.113D-01 0.414D-02 0.662D-03-0.695D-01-0.116D+00 Coeff: -0.557D-01 0.356D+00 0.869D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.20D-05 DE=-2.00D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26253257732 Delta-E= -0.000000003646 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26253257732 IErMin=10 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 9.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-04 0.373D-02 0.679D-03 0.173D-02-0.718D-02-0.329D-01 Coeff-Com: -0.425D-01 0.353D-01 0.272D+00 0.769D+00 Coeff: -0.419D-04 0.373D-02 0.679D-03 0.173D-02-0.718D-02-0.329D-01 Coeff: -0.425D-01 0.353D-01 0.272D+00 0.769D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=4.20D-06 DE=-3.65D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26253257751 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26253257751 IErMin=11 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 6.61D-12 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.830D-05-0.111D-03-0.253D-03 0.649D-03 0.791D-02 0.277D-02 Coeff-Com: -0.111D-01-0.429D-01-0.766D-02 0.324D+00 0.727D+00 Coeff: -0.830D-05-0.111D-03-0.253D-03 0.649D-03 0.791D-02 0.277D-02 Coeff: -0.111D-01-0.429D-01-0.766D-02 0.324D+00 0.727D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=1.20D-06 DE=-1.87D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26253257751 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26253257751 IErMin=12 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 6.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-05-0.577D-03-0.179D-03 0.843D-04 0.500D-02 0.624D-02 Coeff-Com: 0.949D-04-0.276D-01-0.428D-01 0.687D-01 0.408D+00 0.583D+00 Coeff: 0.109D-05-0.577D-03-0.179D-03 0.843D-04 0.500D-02 0.624D-02 Coeff: 0.949D-04-0.276D-01-0.428D-01 0.687D-01 0.408D+00 0.583D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=3.01D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26253257754 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 5.46D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26253257754 IErMin=13 ErrMin= 5.46D-08 ErrMax= 5.46D-08 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 3.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-05-0.200D-03-0.361D-05-0.893D-04 0.619D-03 0.190D-02 Coeff-Com: 0.140D-02-0.291D-02-0.139D-01-0.222D-01 0.447D-01 0.189D+00 Coeff-Com: 0.801D+00 Coeff: 0.166D-05-0.200D-03-0.361D-05-0.893D-04 0.619D-03 0.190D-02 Coeff: 0.140D-02-0.291D-02-0.139D-01-0.222D-01 0.447D-01 0.189D+00 Coeff: 0.801D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.57D-09 MaxDP=1.42D-07 DE=-2.91D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26253258 A.U. after 13 cycles Convg = 0.9573D-08 -V/T = 2.0036 KE= 3.854197246923D+03 PE=-1.167096365727D+04 EE= 2.724717516278D+03 Leave Link 502 at Sat Feb 6 19:46:16 2010, MaxMem= 33554432 cpu: 20.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:46:16 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:46:16 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:46:22 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.00726260D+00 6.72480129D-01 6.17756790D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004076027 -0.000808670 -0.006924440 2 17 -0.002205512 0.000475025 0.003082940 3 17 -0.000451901 -0.000503510 0.000158298 4 17 0.000401147 0.000424103 -0.000006125 5 6 0.001453711 -0.000046986 0.000414614 6 6 -0.002051965 0.001527426 0.003107688 7 17 -0.000561307 -0.000145807 -0.000242051 8 1 -0.000456051 -0.000017250 -0.000362928 9 1 0.000278770 -0.000092082 0.000360718 10 17 -0.000482920 -0.000812249 0.000411286 ------------------------------------------------------------------- Cartesian Forces: Max 0.006924440 RMS 0.001836082 Leave Link 716 at Sat Feb 6 19:46:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000927238 RMS 0.000396555 Search for a local minimum. Step number 29 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39656D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -1.06D-04 DEPred=-5.98D-05 R= 1.78D+00 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 6.1707D-01 4.5689D-01 Trust test= 1.78D+00 RLast= 1.52D-01 DXMaxT set to 4.57D-01 Eigenvalues --- 0.00032 0.00818 0.01654 0.03136 0.03435 Eigenvalues --- 0.04793 0.05087 0.07153 0.07409 0.08407 Eigenvalues --- 0.08875 0.10053 0.12087 0.13263 0.14776 Eigenvalues --- 0.17157 0.20166 0.21472 0.25380 0.28672 Eigenvalues --- 0.31713 0.37182 0.38278 0.393781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 RFO step: Lambda=-3.16952810D-05. DIIS coeffs: 3.26455 -1.75120 -0.51335 Maximum step size ( 0.457) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.02094235 RMS(Int)= 0.03876153 Iteration 2 RMS(Cart)= 0.00780380 RMS(Int)= 0.00184726 Iteration 3 RMS(Cart)= 0.00046077 RMS(Int)= 0.00182546 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00182546 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00182546 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35020 0.00064 0.00097 -0.00512 -0.00415 4.34604 R2 4.31462 0.00042 0.00120 0.00176 0.00297 4.31759 R3 4.23380 0.00032 0.00227 -0.00271 -0.00044 4.23336 R4 3.53086 -0.00016 -0.00461 0.00248 -0.00100 3.52987 R5 3.66137 -0.00075 -0.00371 -0.00114 -0.00357 3.65781 R6 2.67579 -0.00015 0.00045 -0.00154 -0.00434 2.67145 R7 3.47304 -0.00061 0.00238 0.00640 0.00878 3.48182 R8 2.04076 0.00021 -0.00085 -0.00057 -0.00142 2.03934 R9 2.04027 -0.00044 -0.00036 -0.00029 -0.00065 2.03963 R10 3.46609 -0.00093 0.00268 0.00500 0.00768 3.47376 A1 1.58250 -0.00071 -0.00553 -0.01316 -0.01844 1.56405 A2 1.56465 0.00059 0.00383 0.01234 0.01906 1.58371 A3 2.40763 -0.00005 0.00120 -0.00311 -0.01281 2.39482 A4 3.08249 -0.00011 -0.01155 -0.01907 -0.03037 3.05212 A5 1.59759 0.00045 0.00126 -0.00749 -0.00611 1.59148 A6 1.50477 0.00060 -0.00678 -0.00967 -0.01637 1.48841 A7 1.81406 -0.00055 0.00004 0.00479 0.00559 1.81965 A8 1.61732 -0.00048 0.00697 0.01074 0.01923 1.63655 A9 2.09351 -0.00004 -0.00083 -0.00109 -0.00216 2.09135 A10 1.91580 0.00015 0.00706 0.00981 0.01651 1.93231 A11 2.12734 0.00010 -0.00471 -0.00541 -0.01012 2.11721 A12 2.09227 -0.00010 0.00606 0.00758 0.01318 2.10545 A13 1.90793 0.00005 -0.00400 -0.00561 -0.00941 1.89852 A14 1.90780 0.00005 0.00529 0.00531 0.01053 1.91832 A15 2.22002 -0.00049 -0.00011 -0.00262 -0.00291 2.21711 A16 2.06074 -0.00011 -0.00014 0.00333 0.00340 2.06414 A17 2.12907 -0.00002 0.00101 -0.00158 -0.00105 2.12801 A18 1.90334 0.00027 -0.00337 -0.00330 -0.00656 1.89678 D1 1.18676 0.00015 0.02334 0.04108 0.06399 1.25075 D2 -1.04356 -0.00004 0.02283 0.04039 0.06307 -0.98049 D3 2.80476 -0.00042 0.01656 0.01285 0.02921 2.83397 D4 0.57445 -0.00061 0.01605 0.01216 0.02829 0.60274 D5 -0.65293 -0.00009 0.01655 0.01731 0.03431 -0.61862 D6 -2.88324 -0.00028 0.01604 0.01662 0.03339 -2.84986 D7 0.11511 -0.00049 -0.08007 -0.23049 -0.31008 -0.19497 D8 -2.23133 -0.00043 -0.08143 -0.22891 -0.30973 -2.54106 D9 -0.29059 0.00011 0.01100 -0.00272 0.00821 -0.28238 D10 -2.63703 0.00017 0.00964 -0.00114 0.00857 -2.62847 D11 2.43721 0.00042 0.00998 0.00226 0.01193 2.44913 D12 0.09076 0.00048 0.00863 0.00384 0.01228 0.10305 D13 -2.55350 -0.00001 0.00535 0.00459 0.01019 -2.54330 D14 -0.10499 0.00032 0.00007 0.00095 0.00108 -0.10391 D15 -0.04410 0.00009 -0.00077 -0.00349 -0.00442 -0.04852 D16 2.40441 0.00042 -0.00606 -0.00713 -0.01353 2.39088 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.070116 0.001800 NO RMS Displacement 0.021420 0.001200 NO Predicted change in Energy=-1.990814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:46:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.950817 0.338201 -0.023502 2 17 0 -1.144304 -1.836559 0.699124 3 17 0 -3.205704 0.401990 -0.386254 4 17 0 1.204657 0.006751 -0.535911 5 6 0 -0.985814 2.043796 0.737328 6 6 0 -0.956448 2.162287 -0.671062 7 17 0 0.425731 2.613184 1.775667 8 1 0 -1.903616 2.199470 1.283237 9 1 0 -1.882617 2.366607 -1.186235 10 17 0 0.407491 3.030906 -1.545294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.299827 0.000000 3 Cl 2.284770 3.230870 0.000000 4 Cl 2.240198 3.231210 4.430563 0.000000 5 C 1.867925 3.883778 2.980918 3.250976 0.000000 6 C 1.935628 4.231249 2.870350 3.055319 1.413670 7 Cl 3.210520 4.839852 4.769758 3.569819 1.842500 8 H 2.465709 4.148165 2.777331 4.216476 1.079172 9 H 2.516869 4.665436 2.500049 3.939937 2.146755 10 Cl 3.378093 5.580116 4.616249 3.286310 2.850622 6 7 8 9 10 6 C 0.000000 7 Cl 2.846086 0.000000 8 H 2.172048 2.416506 0.000000 9 H 1.079323 3.763260 2.475210 0.000000 10 Cl 1.838236 3.347179 3.746077 2.411393 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8787054 0.5258128 0.4706131 Leave Link 202 at Sat Feb 6 19:46:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1223.6031150355 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:46:22 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:46:22 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:46:22 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46839421200 Leave Link 401 at Sat Feb 6 19:46:24 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26224198311 DIIS: error= 2.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26224198311 IErMin= 1 ErrMin= 2.22D-03 ErrMax= 2.22D-03 EMaxC= 1.00D-01 BMatC= 7.68D-04 BMatP= 7.68D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 GapD= 0.110 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.46D-04 MaxDP=1.37D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26266616635 Delta-E= -0.000424183241 Rises=F Damp=F DIIS: error= 8.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26266616635 IErMin= 2 ErrMin= 8.64D-04 ErrMax= 8.64D-04 EMaxC= 1.00D-01 BMatC= 5.45D-05 BMatP= 7.68D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.64D-03 Coeff-Com: 0.739D-01 0.926D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.733D-01 0.927D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=4.04D-03 DE=-4.24D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26213987968 Delta-E= 0.000526286669 Rises=F Damp=F DIIS: error= 4.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26266616635 IErMin= 2 ErrMin= 8.64D-04 ErrMax= 4.34D-03 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 5.45D-05 IDIUse=3 WtCom= 1.32D-01 WtEn= 8.68D-01 Coeff-Com: 0.392D-02 0.821D+00 0.175D+00 Coeff-En: 0.000D+00 0.868D+00 0.132D+00 Coeff: 0.516D-03 0.862D+00 0.138D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=2.71D-03 DE= 5.26D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26268534662 Delta-E= -0.000545466946 Rises=F Damp=F DIIS: error= 5.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26268534662 IErMin= 4 ErrMin= 5.49D-04 ErrMax= 5.49D-04 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 5.45D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.49D-03 Coeff-Com: -0.714D-02 0.513D+00 0.452D-01 0.449D+00 Coeff-En: 0.000D+00 0.399D+00 0.000D+00 0.601D+00 Coeff: -0.710D-02 0.512D+00 0.449D-01 0.450D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=6.31D-05 MaxDP=1.43D-03 DE=-5.45D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26271748926 Delta-E= -0.000032142638 Rises=F Damp=F DIIS: error= 6.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26271748926 IErMin= 5 ErrMin= 6.75D-05 ErrMax= 6.75D-05 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 3.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.496D-01 0.886D-02 0.675D-01 0.876D+00 Coeff: -0.191D-02 0.496D-01 0.886D-02 0.675D-01 0.876D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=2.86D-04 DE=-3.21D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26271835204 Delta-E= -0.000000862778 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26271835204 IErMin= 6 ErrMin= 4.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D-04-0.531D-01-0.803D-02-0.220D-01 0.481D+00 0.603D+00 Coeff: 0.644D-04-0.531D-01-0.803D-02-0.220D-01 0.481D+00 0.603D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.62D-06 MaxDP=1.72D-04 DE=-8.63D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26271877906 Delta-E= -0.000000427015 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26271877906 IErMin= 7 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 5.86D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-03-0.451D-01-0.135D-01-0.228D-01-0.109D+00 0.312D+00 Coeff-Com: 0.877D+00 Coeff: 0.707D-03-0.451D-01-0.135D-01-0.228D-01-0.109D+00 0.312D+00 Coeff: 0.877D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.66D-06 MaxDP=1.97D-04 DE=-4.27D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26271903791 Delta-E= -0.000000258859 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26271903791 IErMin= 8 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 5.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.186D-02-0.392D-04-0.511D-02-0.194D+00-0.835D-01 Coeff-Com: 0.348D+00 0.936D+00 Coeff: 0.278D-03-0.186D-02-0.392D-04-0.511D-02-0.194D+00-0.835D-01 Coeff: 0.348D+00 0.936D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=6.41D-06 MaxDP=1.35D-04 DE=-2.59D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26271911789 Delta-E= -0.000000079979 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26271911789 IErMin= 9 ErrMin= 5.47D-06 ErrMax= 5.47D-06 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-04 0.105D-01 0.398D-02 0.238D-02-0.654D-01-0.120D+00 Coeff-Com: -0.545D-01 0.421D+00 0.802D+00 Coeff: -0.520D-04 0.105D-01 0.398D-02 0.238D-02-0.654D-01-0.120D+00 Coeff: -0.545D-01 0.421D+00 0.802D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=5.75D-05 DE=-8.00D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26271912915 Delta-E= -0.000000011256 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26271912915 IErMin=10 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 6.84D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-04 0.532D-02 0.143D-02 0.255D-02-0.126D-01-0.476D-01 Coeff-Com: -0.659D-01 0.102D+00 0.389D+00 0.625D+00 Coeff: -0.546D-04 0.532D-02 0.143D-02 0.255D-02-0.126D-01-0.476D-01 Coeff: -0.659D-01 0.102D+00 0.389D+00 0.625D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.77D-07 MaxDP=1.05D-05 DE=-1.13D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26271913023 Delta-E= -0.000000001082 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26271913023 IErMin=11 ErrMin= 6.33D-07 ErrMax= 6.33D-07 EMaxC= 1.00D-01 BMatC= 5.79D-11 BMatP= 6.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04-0.813D-04-0.380D-03 0.935D-03 0.106D-01 0.726D-02 Coeff-Com: -0.210D-01-0.554D-01-0.786D-02 0.291D+00 0.775D+00 Coeff: -0.121D-04-0.813D-04-0.380D-03 0.935D-03 0.106D-01 0.726D-02 Coeff: -0.210D-01-0.554D-01-0.786D-02 0.291D+00 0.775D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=4.32D-06 DE=-1.08D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26271913038 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26271913038 IErMin=12 ErrMin= 5.72D-07 ErrMax= 5.72D-07 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 5.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-05-0.100D-02-0.321D-03-0.118D-03 0.717D-02 0.115D-01 Coeff-Com: 0.309D-02-0.443D-01-0.764D-01 0.177D-01 0.357D+00 0.726D+00 Coeff: 0.349D-05-0.100D-02-0.321D-03-0.118D-03 0.717D-02 0.115D-01 Coeff: 0.309D-02-0.443D-01-0.764D-01 0.177D-01 0.357D+00 0.726D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.18D-06 DE=-1.46D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26271913041 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26271913041 IErMin=13 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 2.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-05-0.172D-03 0.234D-04-0.197D-03 0.122D-03 0.885D-03 Coeff-Com: 0.357D-02-0.898D-03-0.125D-01-0.290D-01-0.327D-01 0.125D+00 Coeff-Com: 0.946D+00 Coeff: 0.198D-05-0.172D-03 0.234D-04-0.197D-03 0.122D-03 0.885D-03 Coeff: 0.357D-02-0.898D-03-0.125D-01-0.290D-01-0.327D-01 0.125D+00 Coeff: 0.946D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=3.95D-07 DE=-3.27D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26271913041 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26271913041 IErMin=14 ErrMin= 4.95D-08 ErrMax= 4.95D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-06 0.458D-04 0.401D-04-0.672D-04-0.805D-03-0.905D-03 Coeff-Com: 0.103D-02 0.495D-02 0.381D-02-0.134D-01-0.588D-01-0.282D-01 Coeff-Com: 0.410D+00 0.682D+00 Coeff: 0.419D-06 0.458D-04 0.401D-04-0.672D-04-0.805D-03-0.905D-03 Coeff: 0.103D-02 0.495D-02 0.381D-02-0.134D-01-0.588D-01-0.282D-01 Coeff: 0.410D+00 0.682D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.66D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26271913041 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26271913041 IErMin=15 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 2.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-06 0.599D-04 0.973D-05 0.161D-04-0.408D-03-0.539D-03 Coeff-Com: -0.305D-03 0.239D-02 0.428D-02 0.261D-03-0.201D-01-0.352D-01 Coeff-Com: -0.235D-01 0.281D+00 0.792D+00 Coeff: -0.266D-06 0.599D-04 0.973D-05 0.161D-04-0.408D-03-0.539D-03 Coeff: -0.305D-03 0.239D-02 0.428D-02 0.261D-03-0.201D-01-0.352D-01 Coeff: -0.235D-01 0.281D+00 0.792D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.21D-09 MaxDP=5.25D-08 DE= 7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26271913 A.U. after 15 cycles Convg = 0.5213D-08 -V/T = 2.0037 KE= 3.854193392821D+03 PE=-1.167057262759D+04 EE= 2.724513400600D+03 Leave Link 502 at Sat Feb 6 19:46:47 2010, MaxMem= 33554432 cpu: 23.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:46:47 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:46:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:46:53 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.85179119D-01 6.47427665D-01 6.97420184D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001322711 0.000013247 -0.006255885 2 17 -0.000623638 0.000079790 0.002902747 3 17 -0.001237341 -0.000813502 0.000099935 4 17 -0.000207187 0.000616863 -0.000142074 5 6 0.004218849 0.000936463 0.002734756 6 6 -0.000758872 0.002697152 0.000515009 7 17 -0.001156602 -0.000550548 -0.000110389 8 1 -0.001311423 -0.000680019 -0.000953326 9 1 0.000368098 -0.000683491 0.000366288 10 17 -0.000614595 -0.001615955 0.000842938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006255885 RMS 0.001787030 Leave Link 716 at Sat Feb 6 19:46:53 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001613367 RMS 0.000717940 Search for a local minimum. Step number 30 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71794D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 DE= -1.87D-04 DEPred=-1.99D-04 R= 9.37D-01 SS= 1.41D+00 RLast= 4.56D-01 DXNew= 7.6840D-01 1.3694D+00 Trust test= 9.37D-01 RLast= 4.56D-01 DXMaxT set to 7.68D-01 Eigenvalues --- 0.00034 0.01300 0.01840 0.03172 0.03549 Eigenvalues --- 0.04775 0.05134 0.07145 0.07457 0.08437 Eigenvalues --- 0.09120 0.10133 0.12324 0.13266 0.15041 Eigenvalues --- 0.17310 0.20483 0.22174 0.25606 0.29016 Eigenvalues --- 0.32238 0.37198 0.38203 0.416281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 RFO step: Lambda=-5.65714782D-05. DIIS coeffs: 1.44574 0.43523 -0.71567 -0.16531 EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -3868.26253257754 Crem= 0.000D+00 En-DIIS coeffs: 0.79344 0.00000 0.00110 0.20546 Maximum step size ( 0.768) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.02417981 RMS(Int)= 0.07869102 Iteration 2 RMS(Cart)= 0.01031072 RMS(Int)= 0.03688551 Iteration 3 RMS(Cart)= 0.00903773 RMS(Int)= 0.00243230 Iteration 4 RMS(Cart)= 0.00046833 RMS(Int)= 0.00224095 Iteration 5 RMS(Cart)= 0.00000854 RMS(Int)= 0.00224094 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00224094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34604 0.00089 0.00060 0.00906 0.00966 4.35570 R2 4.31759 0.00119 -0.00016 -0.00876 -0.00892 4.30867 R3 4.23336 -0.00026 0.00001 0.00652 0.00652 4.23988 R4 3.52987 -0.00010 0.00154 -0.01682 -0.01446 3.51541 R5 3.65781 -0.00090 0.00065 -0.00792 -0.00656 3.65125 R6 2.67145 0.00159 0.00009 -0.00348 -0.00546 2.66599 R7 3.48182 -0.00112 -0.00125 0.00904 0.00779 3.48961 R8 2.03934 0.00053 0.00038 -0.00191 -0.00154 2.03780 R9 2.03963 -0.00063 -0.00001 -0.00100 -0.00101 2.03862 R10 3.47376 -0.00161 -0.00148 0.00701 0.00553 3.47930 A1 1.56405 -0.00092 0.00379 -0.01285 -0.00589 1.55816 A2 1.58371 0.00067 -0.00345 0.02015 0.01652 1.60022 A3 2.39482 -0.00064 0.00090 -0.05257 -0.05726 2.33756 A4 3.05212 0.00009 0.00765 -0.02065 -0.02344 3.02868 A5 1.59148 0.00105 -0.00038 0.01531 0.01588 1.60737 A6 1.48841 0.00101 0.00454 -0.01266 -0.00524 1.48317 A7 1.81965 -0.00062 -0.00152 0.01485 0.01323 1.83288 A8 1.63655 -0.00072 -0.00464 0.02372 0.01764 1.65419 A9 2.09135 0.00015 -0.00029 -0.00794 -0.00841 2.08294 A10 1.93231 -0.00034 -0.00361 0.02352 0.01991 1.95222 A11 2.11721 0.00051 0.00280 -0.01170 -0.01195 2.10526 A12 2.10545 -0.00030 -0.00394 0.01347 0.01236 2.11781 A13 1.89852 0.00023 0.00291 -0.01054 -0.00750 1.89103 A14 1.91832 -0.00032 -0.00238 0.01818 0.01539 1.93371 A15 2.21711 -0.00071 -0.00078 -0.00335 -0.00398 2.21313 A16 2.06414 0.00006 0.00014 0.00026 -0.00046 2.06368 A17 2.12801 -0.00012 -0.00095 -0.00124 -0.00161 2.12640 A18 1.89678 0.00067 0.00230 -0.00644 -0.00406 1.89273 D1 1.25075 -0.00050 -0.01540 0.05023 0.03089 1.28164 D2 -0.98049 -0.00063 -0.01578 0.04916 0.02952 -0.95097 D3 2.83397 -0.00074 -0.01017 0.04607 0.03616 2.87013 D4 0.60274 -0.00087 -0.01054 0.04499 0.03479 0.63752 D5 -0.61862 -0.00043 -0.00863 0.03173 0.02400 -0.59462 D6 -2.84986 -0.00055 -0.00900 0.03066 0.02263 -2.82723 D7 -0.19497 -0.00059 0.06106 -0.59305 -0.53146 -0.72643 D8 -2.54106 -0.00044 0.06131 -0.60315 -0.54111 -3.08217 D9 -0.28238 0.00016 -0.00639 0.04226 0.03515 -0.24723 D10 -2.62847 0.00031 -0.00615 0.03216 0.02549 -2.60298 D11 2.44913 0.00011 -0.00390 0.01076 0.00602 2.45515 D12 0.10305 0.00026 -0.00366 0.00065 -0.00364 0.09941 D13 -2.54330 -0.00059 -0.00345 0.01292 0.00986 -2.53345 D14 -0.10391 0.00063 -0.00018 -0.00123 -0.00129 -0.10519 D15 -0.04852 0.00027 0.00074 -0.00634 -0.00531 -0.05382 D16 2.39088 0.00148 0.00401 -0.02050 -0.01645 2.37443 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.143687 0.001800 NO RMS Displacement 0.038074 0.001200 NO Predicted change in Energy=-2.519288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:46:53 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.944253 0.339830 -0.041772 2 17 0 -1.163824 -1.804265 0.775160 3 17 0 -3.185856 0.380304 -0.456752 4 17 0 1.211917 -0.006207 -0.556701 5 6 0 -0.988762 2.028632 0.737064 6 6 0 -0.967562 2.168000 -0.666657 7 17 0 0.441987 2.591435 1.759914 8 1 0 -1.893229 2.186079 1.302753 9 1 0 -1.894975 2.388268 -1.171808 10 17 0 0.393115 3.054557 -1.534103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.304937 0.000000 3 Cl 2.280050 3.221578 0.000000 4 Cl 2.243650 3.263589 4.415856 0.000000 5 C 1.860273 3.837082 2.994896 3.264565 0.000000 6 C 1.932157 4.230396 2.856702 3.080487 1.410782 7 Cl 3.199603 4.782317 4.792072 3.564723 1.846622 8 H 2.473244 4.090627 2.833295 4.231504 1.078358 9 H 2.525263 4.680021 2.491906 3.970472 2.143444 10 Cl 3.374218 5.600438 4.595796 3.315725 2.849615 6 7 8 9 10 6 C 0.000000 7 Cl 2.838023 0.000000 8 H 2.176181 2.413824 0.000000 9 H 1.078791 3.754686 2.482808 0.000000 10 Cl 1.841165 3.326773 3.745581 2.410510 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8796018 0.5272656 0.4710778 Leave Link 202 at Sat Feb 6 19:46:53 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1223.8992829056 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:46:53 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:46:54 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:46:54 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47257660379 Leave Link 401 at Sat Feb 6 19:46:55 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26205090604 DIIS: error= 3.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26205090604 IErMin= 1 ErrMin= 3.03D-03 ErrMax= 3.03D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 2.03D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 GapD= 0.108 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.15D-04 MaxDP=8.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26302381068 Delta-E= -0.000972904634 Rises=F Damp=F DIIS: error= 5.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26302381068 IErMin= 2 ErrMin= 5.66D-04 ErrMax= 5.66D-04 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 2.03D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.66D-03 Coeff-Com: 0.723D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.719D-02 0.993D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=3.11D-03 DE=-9.73D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26286299663 Delta-E= 0.000160814045 Rises=F Damp=F DIIS: error= 2.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26302381068 IErMin= 2 ErrMin= 5.66D-04 ErrMax= 2.98D-03 EMaxC= 1.00D-01 BMatC= 3.56D-04 BMatP= 2.61D-05 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.514D-02 0.813D+00 0.192D+00 Coeff-En: 0.000D+00 0.816D+00 0.184D+00 Coeff: -0.796D-03 0.815D+00 0.185D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=2.23D-03 DE= 1.61D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26304633076 Delta-E= -0.000183334127 Rises=F Damp=F DIIS: error= 7.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26304633076 IErMin= 2 ErrMin= 5.66D-04 ErrMax= 7.45D-04 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 2.61D-05 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.593D-02 0.479D+00 0.183D+00 0.344D+00 Coeff-En: 0.000D+00 0.322D-02 0.139D+00 0.858D+00 Coeff: -0.159D-02 0.131D+00 0.151D+00 0.720D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=2.45D-03 DE=-1.83D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26301191686 Delta-E= 0.000034413898 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3868.26304633076 IErMin= 2 ErrMin= 5.66D-04 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 9.80D-05 BMatP= 2.61D-05 IDIUse=3 WtCom= 2.09D-01 WtEn= 7.91D-01 Coeff-Com: -0.466D-03-0.473D-01-0.557D-01 0.647D+00 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.633D+00 0.367D+00 Coeff: -0.975D-04-0.989D-02-0.117D-01 0.636D+00 0.386D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.81D-05 MaxDP=1.51D-03 DE= 3.44D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26307509033 Delta-E= -0.000063173472 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26307509033 IErMin= 6 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-03-0.786D-01-0.941D-02 0.176D+00 0.781D-01 0.834D+00 Coeff: 0.484D-03-0.786D-01-0.941D-02 0.176D+00 0.781D-01 0.834D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.52D-04 DE=-6.32D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26307619386 Delta-E= -0.000001103524 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26307619386 IErMin= 7 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-03-0.375D-01 0.945D-02-0.934D-01-0.986D-01 0.516D+00 Coeff-Com: 0.703D+00 Coeff: 0.528D-03-0.375D-01 0.945D-02-0.934D-01-0.986D-01 0.516D+00 Coeff: 0.703D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.85D-04 DE=-1.10D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26307654047 Delta-E= -0.000000346608 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26307654047 IErMin= 8 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 7.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-04 0.148D-01 0.136D-01-0.127D+00-0.841D-01-0.773D-01 Coeff-Com: 0.337D+00 0.923D+00 Coeff: 0.372D-04 0.148D-01 0.136D-01-0.127D+00-0.841D-01-0.773D-01 Coeff: 0.337D+00 0.923D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=1.61D-04 DE=-3.47D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26307668543 Delta-E= -0.000000144970 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26307668543 IErMin= 9 ErrMin= 6.86D-06 ErrMax= 6.86D-06 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-04 0.141D-01 0.482D-02-0.375D-01-0.161D-01-0.138D+00 Coeff-Com: -0.867D-02 0.385D+00 0.796D+00 Coeff: -0.969D-04 0.141D-01 0.482D-02-0.375D-01-0.161D-01-0.138D+00 Coeff: -0.867D-02 0.385D+00 0.796D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=6.45D-05 DE=-1.45D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26307670721 Delta-E= -0.000000021774 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26307670721 IErMin=10 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 7.99D-10 BMatP= 3.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-04 0.314D-02-0.933D-03 0.105D-01 0.101D-01-0.434D-01 Coeff-Com: -0.669D-01-0.242D-01 0.347D+00 0.765D+00 Coeff: -0.477D-04 0.314D-02-0.933D-03 0.105D-01 0.101D-01-0.434D-01 Coeff: -0.669D-01-0.242D-01 0.347D+00 0.765D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=2.12D-05 DE=-2.18D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26307671063 Delta-E= -0.000000003417 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26307671063 IErMin=11 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 7.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-05-0.255D-02-0.165D-02 0.153D-01 0.888D-02 0.195D-01 Coeff-Com: -0.250D-01-0.129D+00-0.762D-01 0.359D+00 0.832D+00 Coeff: 0.219D-05-0.255D-02-0.165D-02 0.153D-01 0.888D-02 0.195D-01 Coeff: -0.250D-01-0.129D+00-0.762D-01 0.359D+00 0.832D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=1.13D-05 DE=-3.42D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26307671133 Delta-E= -0.000000000706 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26307671133 IErMin=11 ErrMin= 1.09D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 9.90D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-05-0.184D-02-0.530D-03 0.621D-02 0.317D-02 0.167D-01 Coeff-Com: -0.385D-02-0.627D-01-0.912D-01 0.727D-01 0.444D+00 0.618D+00 Coeff: 0.800D-05-0.184D-02-0.530D-03 0.621D-02 0.317D-02 0.167D-01 Coeff: -0.385D-02-0.627D-01-0.912D-01 0.727D-01 0.444D+00 0.618D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=2.42D-06 DE=-7.06D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26307671146 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26307671146 IErMin=13 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 9.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-05-0.112D-03 0.187D-03-0.918D-03-0.715D-03 0.232D-02 Coeff-Com: 0.277D-02 0.378D-02-0.156D-01-0.378D-01 0.509D-02 0.166D+00 Coeff-Com: 0.875D+00 Coeff: 0.170D-05-0.112D-03 0.187D-03-0.918D-03-0.715D-03 0.232D-02 Coeff: 0.277D-02 0.378D-02-0.156D-01-0.378D-01 0.509D-02 0.166D+00 Coeff: 0.875D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=8.55D-07 DE=-1.31D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26307671144 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26307671146 IErMin=14 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 2.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-07 0.132D-03 0.119D-03-0.104D-02-0.658D-03-0.622D-03 Coeff-Com: 0.168D-02 0.805D-02 0.260D-02-0.258D-01-0.413D-01 0.130D-01 Coeff-Com: 0.427D+00 0.617D+00 Coeff: 0.182D-07 0.132D-03 0.119D-03-0.104D-02-0.658D-03-0.622D-03 Coeff: 0.168D-02 0.805D-02 0.260D-02-0.258D-01-0.413D-01 0.130D-01 Coeff: 0.427D+00 0.617D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=3.52D-07 DE= 2.18D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26307671145 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.57D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.26307671146 IErMin=15 ErrMin= 4.57D-08 ErrMax= 4.57D-08 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-06 0.614D-04 0.108D-05-0.182D-03-0.111D-03-0.497D-03 Coeff-Com: 0.204D-03 0.177D-02 0.306D-02-0.313D-02-0.133D-01-0.210D-01 Coeff-Com: -0.194D-02 0.198D+00 0.837D+00 Coeff: -0.275D-06 0.614D-04 0.108D-05-0.182D-03-0.111D-03-0.497D-03 Coeff: 0.204D-03 0.177D-02 0.306D-02-0.313D-02-0.133D-01-0.210D-01 Coeff: -0.194D-02 0.198D+00 0.837D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.05D-09 MaxDP=8.82D-08 DE=-7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26307671 A.U. after 15 cycles Convg = 0.8051D-08 -V/T = 2.0037 KE= 3.854187506374D+03 PE=-1.167110992368D+04 EE= 2.724760057684D+03 Leave Link 502 at Sat Feb 6 19:47:18 2010, MaxMem= 33554432 cpu: 22.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:47:18 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:47:18 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:47:24 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.53840867D-01 6.44845142D-01 7.08343213D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000327872 -0.002284933 -0.006363060 2 17 0.000566700 0.000682393 0.002604332 3 17 -0.001839112 -0.000724474 0.000171603 4 17 -0.001530819 0.000793170 -0.000177940 5 6 0.006776369 0.003065883 0.006026985 6 6 0.000227994 0.004072770 -0.002283515 7 17 -0.001754320 -0.000853013 0.000480407 8 1 -0.002322157 -0.001349235 -0.001250287 9 1 0.000305845 -0.001369509 -0.000064292 10 17 -0.000758372 -0.002033052 0.000855767 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776369 RMS 0.002543295 Leave Link 716 at Sat Feb 6 19:47:24 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004509983 RMS 0.001193737 Search for a local minimum. Step number 31 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11937D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -3.58D-04 DEPred=-2.52D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 7.68D-01 DXNew= 1.2923D+00 2.3036D+00 Trust test= 1.42D+00 RLast= 7.68D-01 DXMaxT set to 1.29D+00 Use linear search instead of GDIIS. Linear search step of 1.335 exceeds DXMaxT= 1.292 but not scaled. Quartic linear search produced a step of 1.73919. Iteration 1 RMS(Cart)= 0.04607235 RMS(Int)= 0.16943667 Iteration 2 RMS(Cart)= 0.01661222 RMS(Int)= 0.12947643 Iteration 3 RMS(Cart)= 0.01708542 RMS(Int)= 0.09024567 Iteration 4 RMS(Cart)= 0.01739437 RMS(Int)= 0.05290604 Iteration 5 RMS(Cart)= 0.01732212 RMS(Int)= 0.02440037 Iteration 6 RMS(Cart)= 0.00722849 RMS(Int)= 0.02245918 Iteration 7 RMS(Cart)= 0.00204098 RMS(Int)= 0.02243703 Iteration 8 RMS(Cart)= 0.00009862 RMS(Int)= 0.02243678 Iteration 9 RMS(Cart)= 0.00002563 RMS(Int)= 0.02243678 Iteration 10 RMS(Cart)= 0.00000135 RMS(Int)= 0.02243678 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.02243678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35570 0.00023 0.01679 0.00000 0.01679 4.37249 R2 4.30867 0.00177 -0.01551 0.00000 -0.01551 4.29316 R3 4.23988 -0.00156 0.01135 0.00000 0.01135 4.25123 R4 3.51541 0.00126 -0.02515 0.00000 -0.01957 3.49584 R5 3.65125 -0.00058 -0.01141 0.00000 -0.00811 3.64314 R6 2.66599 0.00451 -0.00949 0.00000 -0.02142 2.64458 R7 3.48961 -0.00135 0.01355 0.00000 0.01355 3.50316 R8 2.03780 0.00110 -0.00267 0.00000 -0.00267 2.03513 R9 2.03862 -0.00052 -0.00175 0.00000 -0.00175 2.03687 R10 3.47930 -0.00194 0.00962 0.00000 0.00962 3.48892 A1 1.55816 -0.00091 -0.01025 0.00000 0.03836 1.59652 A2 1.60022 0.00095 0.02872 0.00000 0.00052 1.60074 A3 2.33756 -0.00155 -0.09958 0.00000 -0.13141 2.20615 A4 3.02868 -0.00052 -0.04076 0.00000 -0.07230 2.95639 A5 1.60737 0.00082 0.02763 0.00000 0.04373 1.65110 A6 1.48317 0.00049 -0.00911 0.00000 0.03519 1.51836 A7 1.83288 -0.00023 0.02301 0.00000 0.01205 1.84492 A8 1.65419 -0.00043 0.03068 0.00000 -0.00376 1.65043 A9 2.08294 0.00092 -0.01463 0.00000 -0.01561 2.06733 A10 1.95222 -0.00108 0.03462 0.00000 0.03462 1.98684 A11 2.10526 0.00168 -0.02078 0.00000 -0.06758 2.03768 A12 2.11781 -0.00081 0.02149 0.00000 0.06763 2.18544 A13 1.89103 0.00008 -0.01304 0.00000 -0.01223 1.87880 A14 1.93371 -0.00110 0.02676 0.00000 0.02146 1.95517 A15 2.21313 -0.00042 -0.00692 0.00000 -0.00351 2.20962 A16 2.06368 0.00010 -0.00080 0.00000 -0.00954 2.05414 A17 2.12640 -0.00003 -0.00281 0.00000 0.00360 2.12999 A18 1.89273 0.00086 -0.00706 0.00000 -0.00644 1.88629 D1 1.28164 -0.00075 0.05372 0.00000 -0.00489 1.27675 D2 -0.95097 -0.00063 0.05134 0.00000 -0.00716 -0.95812 D3 2.87013 -0.00131 0.06288 0.00000 0.06894 2.93907 D4 0.63752 -0.00119 0.06050 0.00000 0.06668 0.70420 D5 -0.59462 -0.00102 0.04173 0.00000 0.05203 -0.54259 D6 -2.82723 -0.00090 0.03935 0.00000 0.04976 -2.77747 D7 -0.72643 -0.00086 -0.92430 0.00000 -0.90497 -1.63140 D8 -3.08217 -0.00027 -0.94110 0.00000 -0.92001 2.28100 D9 -0.24723 -0.00014 0.06113 0.00000 0.04586 -0.20137 D10 -2.60298 0.00045 0.04433 0.00000 0.03082 -2.57215 D11 2.45515 -0.00032 0.01047 0.00000 -0.00409 2.45107 D12 0.09941 0.00027 -0.00633 0.00000 -0.01913 0.08028 D13 -2.53345 -0.00112 0.01715 0.00000 0.02181 -2.51164 D14 -0.10519 0.00065 -0.00224 0.00000 0.00021 -0.10499 D15 -0.05382 0.00056 -0.00923 0.00000 -0.00611 -0.05993 D16 2.37443 0.00233 -0.02861 0.00000 -0.02770 2.34673 Item Value Threshold Converged? Maximum Force 0.004510 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.335609 0.001800 NO RMS Displacement 0.086578 0.001200 NO Predicted change in Energy=-1.053867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:47:24 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.974084 0.339001 -0.092630 2 17 0 -1.125930 -1.719612 0.952757 3 17 0 -3.191853 0.318275 -0.584902 4 17 0 1.182360 -0.015465 -0.626527 5 6 0 -1.020400 1.994718 0.731175 6 6 0 -0.970088 2.183132 -0.654619 7 17 0 0.461913 2.539960 1.701743 8 1 0 -1.889552 2.149858 1.347869 9 1 0 -1.884385 2.454618 -1.156766 10 17 0 0.420579 3.082149 -1.471002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313823 0.000000 3 Cl 2.271841 3.284117 0.000000 4 Cl 2.249654 3.275127 4.387124 0.000000 5 C 1.849919 3.722430 3.042652 3.276636 0.000000 6 C 1.927867 4.223667 2.901516 3.076955 1.399449 7 Cl 3.182151 4.607188 4.849189 3.531301 1.853791 8 H 2.488438 3.963841 2.964168 4.245411 1.076943 9 H 2.537098 4.738094 2.569136 3.973335 2.126570 10 Cl 3.371922 5.596714 4.633987 3.299797 2.847545 6 7 8 9 10 6 C 0.000000 7 Cl 2.780359 0.000000 8 H 2.203743 2.409729 0.000000 9 H 1.077866 3.699118 2.523114 0.000000 10 Cl 1.846257 3.219005 3.761902 2.409439 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8851982 0.5333401 0.4729289 Leave Link 202 at Sat Feb 6 19:47:24 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1226.2580087768 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:47:24 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:47:24 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:47:25 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47996215996 Leave Link 401 at Sat Feb 6 19:47:26 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25678473390 DIIS: error= 6.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25678473390 IErMin= 1 ErrMin= 6.95D-03 ErrMax= 6.95D-03 EMaxC= 1.00D-01 BMatC= 1.18D-02 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.72D-03 MaxDP=2.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26242360098 Delta-E= -0.005638867075 Rises=F Damp=F DIIS: error= 8.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26242360098 IErMin= 2 ErrMin= 8.13D-04 ErrMax= 8.13D-04 EMaxC= 1.00D-01 BMatC= 8.81D-05 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.13D-03 Coeff-Com: 0.205D-03 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.203D-03 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.70D-04 MaxDP=4.58D-03 DE=-5.64D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26198123589 Delta-E= 0.000442365086 Rises=F Damp=F DIIS: error= 5.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26242360098 IErMin= 2 ErrMin= 8.13D-04 ErrMax= 5.17D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 8.81D-05 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: -0.566D-02 0.809D+00 0.197D+00 Coeff-En: 0.000D+00 0.788D+00 0.212D+00 Coeff: -0.692D-03 0.791D+00 0.210D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=4.52D-03 DE= 4.42D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26248332700 Delta-E= -0.000502091107 Rises=F Damp=F DIIS: error= 2.25D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26248332700 IErMin= 2 ErrMin= 8.13D-04 ErrMax= 2.25D-03 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 8.81D-05 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 Coeff-Com: -0.567D-02 0.471D+00 0.223D+00 0.312D+00 Coeff-En: 0.000D+00 0.000D+00 0.238D+00 0.762D+00 Coeff: -0.988D-03 0.820D-01 0.235D+00 0.684D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=7.00D-03 DE=-5.02D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26232635862 Delta-E= 0.000156968374 Rises=F Damp=F DIIS: error= 3.18D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3868.26248332700 IErMin= 2 ErrMin= 8.13D-04 ErrMax= 3.18D-03 EMaxC= 1.00D-01 BMatC= 4.79D-04 BMatP= 8.81D-05 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01 Coeff-Com: -0.692D-03-0.291D-01 0.475D-01 0.613D+00 0.369D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.617D+00 0.383D+00 Coeff: -0.104D-03-0.438D-02 0.715D-02 0.617D+00 0.381D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=4.41D-03 DE= 1.57D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26259153895 Delta-E= -0.000265180328 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26259153895 IErMin= 2 ErrMin= 8.13D-04 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 6.96D-05 BMatP= 8.81D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.450D-03-0.755D-01-0.126D+00 0.378D+00 0.187D+00 0.636D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.276D+00 0.000D+00 0.724D+00 Coeff: 0.444D-03-0.745D-01-0.124D+00 0.376D+00 0.184D+00 0.638D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.98D-05 MaxDP=8.11D-04 DE=-2.65D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26263407133 Delta-E= -0.000042532378 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26263407133 IErMin= 7 ErrMin= 4.32D-05 ErrMax= 4.32D-05 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 6.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.225D-01-0.617D-01 0.504D-02-0.167D-01 0.259D+00 Coeff-Com: 0.837D+00 Coeff: 0.331D-03-0.225D-01-0.617D-01 0.504D-02-0.167D-01 0.259D+00 Coeff: 0.837D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=2.49D-04 DE=-4.25D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26263497895 Delta-E= -0.000000907621 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26263497895 IErMin= 8 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-04 0.755D-02 0.367D-02-0.103D+00-0.593D-01-0.382D-01 Coeff-Com: 0.451D+00 0.738D+00 Coeff: 0.664D-04 0.755D-02 0.367D-02-0.103D+00-0.593D-01-0.382D-01 Coeff: 0.451D+00 0.738D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.69D-04 DE=-9.08D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26263531620 Delta-E= -0.000000337248 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26263531620 IErMin= 9 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 7.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-04 0.110D-01 0.207D-01-0.540D-01-0.255D-01-0.965D-01 Coeff-Com: -0.197D-01 0.324D+00 0.841D+00 Coeff: -0.712D-04 0.110D-01 0.207D-01-0.540D-01-0.255D-01-0.965D-01 Coeff: -0.197D-01 0.324D+00 0.841D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.62D-06 MaxDP=1.15D-04 DE=-3.37D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26263541925 Delta-E= -0.000000103056 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26263541925 IErMin=10 ErrMin= 6.33D-06 ErrMax= 6.33D-06 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-04 0.165D-02 0.477D-02 0.937D-02 0.666D-02-0.190D-01 Coeff-Com: -0.108D+00-0.794D-01 0.212D+00 0.972D+00 Coeff: -0.406D-04 0.165D-02 0.477D-02 0.937D-02 0.666D-02-0.190D-01 Coeff: -0.108D+00-0.794D-01 0.212D+00 0.972D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=6.23D-05 DE=-1.03D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26263544450 Delta-E= -0.000000025245 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26263544450 IErMin=11 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 9.69D-10 BMatP= 2.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-05-0.259D-02-0.381D-02 0.184D-01 0.100D-01 0.200D-01 Coeff-Com: -0.341D-01-0.120D+00-0.180D+00 0.354D+00 0.938D+00 Coeff: 0.387D-05-0.259D-02-0.381D-02 0.184D-01 0.100D-01 0.200D-01 Coeff: -0.341D-01-0.120D+00-0.180D+00 0.354D+00 0.938D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=3.38D-05 DE=-2.52D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26263544974 Delta-E= -0.000000005239 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26263544974 IErMin=12 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 9.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-05-0.139D-02-0.228D-02 0.722D-02 0.374D-02 0.118D-01 Coeff-Com: -0.197D-02-0.456D-01-0.108D+00 0.387D-01 0.431D+00 0.667D+00 Coeff: 0.661D-05-0.139D-02-0.228D-02 0.722D-02 0.374D-02 0.118D-01 Coeff: -0.197D-02-0.456D-01-0.108D+00 0.387D-01 0.431D+00 0.667D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=6.54D-06 DE=-5.24D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26263545013 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26263545013 IErMin=13 ErrMin= 3.80D-07 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-06 0.106D-03 0.594D-04-0.156D-02-0.975D-03-0.484D-03 Coeff-Com: 0.647D-02 0.885D-02 0.543D-02-0.591D-01-0.452D-01 0.220D+00 Coeff-Com: 0.866D+00 Coeff: 0.697D-06 0.106D-03 0.594D-04-0.156D-02-0.975D-03-0.484D-03 Coeff: 0.647D-02 0.885D-02 0.543D-02-0.591D-01-0.452D-01 0.220D+00 Coeff: 0.866D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=2.16D-06 DE=-3.89D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26263545017 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26263545017 IErMin=14 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-06 0.139D-03 0.148D-03-0.101D-02-0.595D-03-0.950D-03 Coeff-Com: 0.256D-02 0.602D-02 0.897D-02-0.232D-01-0.464D-01 0.170D-01 Coeff-Com: 0.301D+00 0.737D+00 Coeff: -0.196D-06 0.139D-03 0.148D-03-0.101D-02-0.595D-03-0.950D-03 Coeff: 0.256D-02 0.602D-02 0.897D-02-0.232D-01-0.464D-01 0.170D-01 Coeff: 0.301D+00 0.737D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=6.18D-07 DE=-4.27D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26263545018 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.74D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26263545018 IErMin=15 ErrMin= 7.74D-08 ErrMax= 7.74D-08 EMaxC= 1.00D-01 BMatC= 5.53D-13 BMatP= 3.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-06 0.533D-04 0.694D-04-0.157D-03-0.759D-04-0.409D-03 Coeff-Com: -0.258D-03 0.114D-02 0.397D-02 0.212D-02-0.154D-01-0.505D-01 Coeff-Com: -0.486D-01 0.404D+00 0.704D+00 Coeff: -0.334D-06 0.533D-04 0.694D-04-0.157D-03-0.759D-04-0.409D-03 Coeff: -0.258D-03 0.114D-02 0.397D-02 0.212D-02-0.154D-01-0.505D-01 Coeff: -0.486D-01 0.404D+00 0.704D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=3.62D-07 DE=-8.19D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26263545017 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.26263545018 IErMin=16 ErrMin= 5.21D-08 ErrMax= 5.21D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 5.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-07-0.218D-04-0.206D-04 0.170D-03 0.103D-03 0.164D-03 Coeff-Com: -0.507D-03-0.108D-02-0.141D-02 0.466D-02 0.806D-02-0.948D-02 Coeff-Com: -0.679D-01-0.103D+00 0.905D-01 0.108D+01 Coeff: 0.117D-07-0.218D-04-0.206D-04 0.170D-03 0.103D-03 0.164D-03 Coeff: -0.507D-03-0.108D-02-0.141D-02 0.466D-02 0.806D-02-0.948D-02 Coeff: -0.679D-01-0.103D+00 0.905D-01 0.108D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.90D-07 DE= 3.64D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26263545016 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -3868.26263545018 IErMin=17 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 3.42D-14 BMatP= 1.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-06-0.281D-04-0.319D-04 0.142D-03 0.794D-04 0.204D-03 Coeff-Com: -0.208D-03-0.910D-03-0.185D-02 0.180D-02 0.865D-02 0.106D-01 Coeff-Com: -0.195D-01-0.168D+00-0.155D+00 0.529D+00 0.794D+00 Coeff: 0.113D-06-0.281D-04-0.319D-04 0.142D-03 0.794D-04 0.204D-03 Coeff: -0.208D-03-0.910D-03-0.185D-02 0.180D-02 0.865D-02 0.106D-01 Coeff: -0.195D-01-0.168D+00-0.155D+00 0.529D+00 0.794D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.88D-09 MaxDP=1.71D-07 DE= 1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26263545 A.U. after 17 cycles Convg = 0.9884D-08 -V/T = 2.0037 KE= 3.854181462022D+03 PE=-1.167578102708D+04 EE= 2.727078920827D+03 Leave Link 502 at Sat Feb 6 19:47:52 2010, MaxMem= 33554432 cpu: 26.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:47:53 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:47:53 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:47:58 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.20183080D-01 6.47470152D-01 2.93701587D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004244718 -0.005328587 -0.005484698 2 17 -0.000557280 0.002064300 0.001735546 3 17 0.000131205 0.000701513 0.000299074 4 17 -0.003311519 -0.000013392 -0.000789744 5 6 0.016388828 0.005911610 0.015793851 6 6 -0.006228365 0.005009811 -0.012324456 7 17 -0.002192431 -0.002298155 0.006555607 8 1 -0.004893675 -0.001230872 -0.003883889 9 1 -0.000784935 -0.002659468 -0.002118157 10 17 -0.002796545 -0.002156761 0.000216867 ------------------------------------------------------------------- Cartesian Forces: Max 0.016388828 RMS 0.005725215 Leave Link 716 at Sat Feb 6 19:47:58 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015111806 RMS 0.003896007 Search for a local minimum. Step number 32 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38960D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 31 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.49635. Iteration 1 RMS(Cart)= 0.02924338 RMS(Int)= 0.05500062 Iteration 2 RMS(Cart)= 0.01601962 RMS(Int)= 0.01297972 Iteration 3 RMS(Cart)= 0.00463447 RMS(Int)= 0.00385969 Iteration 4 RMS(Cart)= 0.00039794 RMS(Int)= 0.00385375 Iteration 5 RMS(Cart)= 0.00000477 RMS(Int)= 0.00385375 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00385375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37249 -0.00102 -0.00834 0.00000 -0.00834 4.36416 R2 4.29316 -0.00019 0.00770 0.00000 0.00770 4.30086 R3 4.25123 -0.00299 -0.00563 0.00000 -0.00563 4.24560 R4 3.49584 0.00369 0.00971 0.00000 0.00835 3.50419 R5 3.64314 -0.00049 0.00402 0.00000 0.00315 3.64629 R6 2.64458 0.01511 0.01063 0.00000 0.01363 2.65820 R7 3.50316 0.00101 -0.00672 0.00000 -0.00672 3.49643 R8 2.03513 0.00155 0.00133 0.00000 0.00133 2.03645 R9 2.03687 0.00098 0.00087 0.00000 0.00087 2.03774 R10 3.48892 -0.00325 -0.00478 0.00000 -0.00478 3.48414 A1 1.59652 0.00264 -0.01904 0.00000 -0.02689 1.56963 A2 1.60074 0.00058 -0.00026 0.00000 0.00314 1.60389 A3 2.20615 -0.00918 0.06522 0.00000 0.07355 2.27970 A4 2.95639 -0.00529 0.03588 0.00000 0.04988 3.00627 A5 1.65110 0.00009 -0.02171 0.00000 -0.02423 1.62687 A6 1.51836 -0.00360 -0.01747 0.00000 -0.02413 1.49423 A7 1.84492 0.00189 -0.00598 0.00000 -0.00466 1.84026 A8 1.65043 0.00291 0.00187 0.00000 0.00630 1.65674 A9 2.06733 0.00389 0.00775 0.00000 0.00816 2.07549 A10 1.98684 -0.00302 -0.01718 0.00000 -0.01689 1.96995 A11 2.03768 0.00896 0.03354 0.00000 0.04012 2.07780 A12 2.18544 -0.00464 -0.03357 0.00000 -0.03983 2.14561 A13 1.87880 -0.00177 0.00607 0.00000 0.00569 1.88449 A14 1.95517 -0.00317 -0.01065 0.00000 -0.00990 1.94528 A15 2.20962 0.00198 0.00174 0.00000 0.00140 2.21102 A16 2.05414 0.00207 0.00473 0.00000 0.00629 2.06043 A17 2.12999 -0.00065 -0.00178 0.00000 -0.00285 2.12714 A18 1.88629 0.00006 0.00320 0.00000 0.00306 1.88934 D1 1.27675 -0.00557 0.00243 0.00000 0.01027 1.28702 D2 -0.95812 -0.00361 0.00355 0.00000 0.01119 -0.94693 D3 2.93907 -0.00357 -0.03422 0.00000 -0.03463 2.90444 D4 0.70420 -0.00161 -0.03309 0.00000 -0.03371 0.67048 D5 -0.54259 -0.00353 -0.02583 0.00000 -0.02714 -0.56973 D6 -2.77747 -0.00157 -0.02470 0.00000 -0.02622 -2.80369 D7 -1.63140 0.00038 0.44918 0.00000 0.44739 -1.18401 D8 2.28100 0.00230 0.45664 0.00000 0.45451 2.73551 D9 -0.20137 -0.00030 -0.02276 0.00000 -0.02092 -0.22229 D10 -2.57215 0.00163 -0.01530 0.00000 -0.01380 -2.58596 D11 2.45107 -0.00182 0.00203 0.00000 0.00383 2.45489 D12 0.08028 0.00010 0.00949 0.00000 0.01095 0.09123 D13 -2.51164 -0.00319 -0.01082 0.00000 -0.01168 -2.52332 D14 -0.10499 -0.00091 -0.00010 0.00000 -0.00051 -0.10550 D15 -0.05993 0.00094 0.00303 0.00000 0.00265 -0.05728 D16 2.34673 0.00322 0.01375 0.00000 0.01382 2.36055 Item Value Threshold Converged? Maximum Force 0.015112 0.000450 NO RMS Force 0.003896 0.000300 NO Maximum Displacement 0.186087 0.001800 NO RMS Displacement 0.049157 0.001200 NO Predicted change in Energy=-6.449952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:47:58 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.952963 0.340333 -0.062920 2 17 0 -1.155080 -1.769471 0.854284 3 17 0 -3.182450 0.352248 -0.520124 4 17 0 1.204022 -0.011368 -0.583753 5 6 0 -1.001617 2.013380 0.735270 6 6 0 -0.971016 2.174487 -0.661799 7 17 0 0.451829 2.569892 1.735845 8 1 0 -1.890458 2.170907 1.323884 9 1 0 -1.893740 2.416129 -1.164765 10 17 0 0.400032 3.070095 -1.508824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309413 0.000000 3 Cl 2.275915 3.240512 0.000000 4 Cl 2.246674 3.274788 4.401977 0.000000 5 C 1.854335 3.787832 3.015196 3.271738 0.000000 6 C 1.929534 4.229325 2.868983 3.084614 1.406661 7 Cl 3.190600 4.710560 4.818228 3.550948 1.850233 8 H 2.480549 4.035825 2.894327 4.239954 1.077645 9 H 2.531413 4.705467 2.517129 3.978247 2.137341 10 Cl 3.372363 5.605715 4.604172 3.316258 2.849075 6 7 8 9 10 6 C 0.000000 7 Cl 2.815943 0.000000 8 H 2.188224 2.411474 0.000000 9 H 1.078325 3.733480 2.500704 0.000000 10 Cl 1.843730 3.283408 3.752215 2.409863 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8823494 0.5296331 0.4716375 Leave Link 202 at Sat Feb 6 19:47:58 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.7875802227 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:47:59 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:47:59 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:47:59 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47634385898 Leave Link 401 at Sat Feb 6 19:48:00 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26126305758 DIIS: error= 3.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26126305758 IErMin= 1 ErrMin= 3.51D-03 ErrMax= 3.51D-03 EMaxC= 1.00D-01 BMatC= 4.03D-03 BMatP= 4.03D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.105 Goal= None Shift= 0.000 GapD= 0.105 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.01D-03 MaxDP=1.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26313141916 Delta-E= -0.001868361575 Rises=F Damp=F DIIS: error= 5.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26313141916 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 5.17D-04 EMaxC= 1.00D-01 BMatC= 3.41D-05 BMatP= 4.03D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: 0.239D-02 0.998D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.238D-02 0.998D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=2.33D-03 DE=-1.87D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26301335972 Delta-E= 0.000118059441 Rises=F Damp=F DIIS: error= 2.72D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26313141916 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 2.72D-03 EMaxC= 1.00D-01 BMatC= 2.93D-04 BMatP= 3.41D-05 IDIUse=3 WtCom= 1.61D-01 WtEn= 8.39D-01 Coeff-Com: -0.492D-02 0.778D+00 0.227D+00 Coeff-En: 0.000D+00 0.757D+00 0.243D+00 Coeff: -0.792D-03 0.761D+00 0.240D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=2.62D-03 DE= 1.18D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26312928970 Delta-E= -0.000115929979 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26313141916 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 1.64D-03 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 3.41D-05 IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.540D-02 0.466D+00 0.265D+00 0.274D+00 Coeff-En: 0.000D+00 0.303D-01 0.320D+00 0.649D+00 Coeff: -0.107D-02 0.117D+00 0.309D+00 0.575D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=3.59D-03 DE=-1.16D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26311529197 Delta-E= 0.000013997726 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -3868.26313141916 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 3.41D-05 IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.119D-02 0.239D-01 0.108D+00 0.507D+00 0.363D+00 Coeff-En: 0.000D+00 0.000D+00 0.862D-02 0.528D+00 0.463D+00 Coeff: -0.235D-03 0.472D-02 0.282D-01 0.524D+00 0.443D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.66D-05 MaxDP=2.44D-03 DE= 1.40D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26318766756 Delta-E= -0.000072375592 Rises=F Damp=F DIIS: error= 6.99D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26318766756 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 6.99D-04 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 3.41D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.99D-03 Coeff-Com: 0.337D-03-0.720D-01-0.891D-01 0.364D+00 0.279D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.225D+00 0.000D+00 0.775D+00 Coeff: 0.335D-03-0.715D-01-0.885D-01 0.363D+00 0.277D+00 0.519D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=4.35D-04 DE=-7.24D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26320228153 Delta-E= -0.000014613971 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26320228153 IErMin= 7 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-03-0.343D-01-0.623D-01 0.711D-01 0.511D-01 0.224D+00 Coeff-Com: 0.750D+00 Coeff: 0.359D-03-0.343D-01-0.623D-01 0.711D-01 0.511D-01 0.224D+00 Coeff: 0.750D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.78D-06 MaxDP=9.17D-05 DE=-1.46D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26320252475 Delta-E= -0.000000243218 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26320252475 IErMin= 8 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-04 0.199D-02-0.424D-02-0.688D-01-0.510D-01-0.328D-01 Coeff-Com: 0.370D+00 0.785D+00 Coeff: 0.964D-04 0.199D-02-0.424D-02-0.688D-01-0.510D-01-0.328D-01 Coeff: 0.370D+00 0.785D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=7.02D-05 DE=-2.43D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26320261234 Delta-E= -0.000000087590 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26320261234 IErMin= 9 ErrMin= 7.53D-06 ErrMax= 7.53D-06 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-04 0.932D-02 0.134D-01-0.539D-01-0.388D-01-0.696D-01 Coeff-Com: 0.159D-01 0.369D+00 0.755D+00 Coeff: -0.353D-04 0.932D-02 0.134D-01-0.539D-01-0.388D-01-0.696D-01 Coeff: 0.159D-01 0.369D+00 0.755D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=4.19D-05 DE=-8.76D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26320263594 Delta-E= -0.000000023597 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26320263594 IErMin=10 ErrMin= 4.28D-06 ErrMax= 4.28D-06 EMaxC= 1.00D-01 BMatC= 9.25D-10 BMatP= 5.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-04 0.302D-02 0.554D-02-0.189D-02-0.172D-02-0.169D-01 Coeff-Com: -0.816D-01-0.511D-01 0.246D+00 0.899D+00 Coeff: -0.388D-04 0.302D-02 0.554D-02-0.189D-02-0.172D-02-0.169D-01 Coeff: -0.816D-01-0.511D-01 0.246D+00 0.899D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.64D-05 DE=-2.36D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26320264298 Delta-E= -0.000000007040 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26320264298 IErMin=11 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 9.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-05-0.178D-02-0.214D-02 0.164D-01 0.117D-01 0.147D-01 Coeff-Com: -0.361D-01-0.133D+00-0.171D+00 0.349D+00 0.952D+00 Coeff: -0.626D-05-0.178D-02-0.214D-02 0.164D-01 0.117D-01 0.147D-01 Coeff: -0.361D-01-0.133D+00-0.171D+00 0.349D+00 0.952D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.80D-05 DE=-7.04D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26320264507 Delta-E= -0.000000002089 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26320264507 IErMin=12 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-05-0.177D-02-0.243D-02 0.964D-02 0.722D-02 0.125D-01 Coeff-Com: -0.487D-03-0.615D-01-0.157D+00-0.239D-01 0.530D+00 0.688D+00 Coeff: 0.670D-05-0.177D-02-0.243D-02 0.964D-02 0.722D-02 0.125D-01 Coeff: -0.487D-03-0.615D-01-0.157D+00-0.239D-01 0.530D+00 0.688D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=6.41D-06 DE=-2.09D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26320264536 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26320264536 IErMin=13 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 7.97D-12 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-05-0.264D-03-0.388D-03 0.490D-03 0.482D-03 0.173D-02 Coeff-Com: 0.494D-02-0.109D-02-0.203D-01-0.534D-01 0.368D-01 0.201D+00 Coeff-Com: 0.830D+00 Coeff: 0.223D-05-0.264D-03-0.388D-03 0.490D-03 0.482D-03 0.173D-02 Coeff: 0.494D-02-0.109D-02-0.203D-01-0.534D-01 0.368D-01 0.201D+00 Coeff: 0.830D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=9.73D-08 MaxDP=1.26D-06 DE=-2.94D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26320264537 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26320264537 IErMin=14 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 7.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-06 0.134D-03 0.140D-03-0.123D-02-0.884D-03-0.986D-03 Coeff-Com: 0.289D-02 0.863D-02 0.135D-01-0.264D-01-0.597D-01-0.150D-02 Coeff-Com: 0.452D+00 0.613D+00 Coeff: 0.121D-06 0.134D-03 0.140D-03-0.123D-02-0.884D-03-0.986D-03 Coeff: 0.289D-02 0.863D-02 0.135D-01-0.264D-01-0.597D-01-0.150D-02 Coeff: 0.452D+00 0.613D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=4.62D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26320264538 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.51D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26320264538 IErMin=15 ErrMin= 8.51D-08 ErrMax= 8.51D-08 EMaxC= 1.00D-01 BMatC= 4.17D-13 BMatP= 2.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-06 0.681D-04 0.568D-04-0.295D-03-0.252D-03-0.406D-03 Coeff-Com: 0.204D-04 0.200D-02 0.542D-02 0.830D-03-0.170D-01-0.327D-01 Coeff-Com: -0.111D-01 0.141D+00 0.912D+00 Coeff: -0.295D-06 0.681D-04 0.568D-04-0.295D-03-0.252D-03-0.406D-03 Coeff: 0.204D-04 0.200D-02 0.542D-02 0.830D-03-0.170D-01-0.327D-01 Coeff: -0.111D-01 0.141D+00 0.912D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.05D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26320264538 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.26320264538 IErMin=16 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 5.19D-14 BMatP= 4.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-07-0.237D-05-0.940D-06 0.608D-04 0.478D-04 0.433D-04 Coeff-Com: -0.272D-03-0.444D-03-0.584D-03 0.218D-02 0.380D-02-0.416D-02 Coeff-Com: -0.419D-01-0.475D-01 0.110D+00 0.979D+00 Coeff: -0.536D-07-0.237D-05-0.940D-06 0.608D-04 0.478D-04 0.433D-04 Coeff: -0.272D-03-0.444D-03-0.584D-03 0.218D-02 0.380D-02-0.416D-02 Coeff: -0.419D-01-0.475D-01 0.110D+00 0.979D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=9.06D-08 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26320265 A.U. after 16 cycles Convg = 0.5789D-08 -V/T = 2.0037 KE= 3.854182806537D+03 PE=-1.167285547485D+04 EE= 2.725621885440D+03 Leave Link 502 at Sat Feb 6 19:48:25 2010, MaxMem= 33554432 cpu: 24.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:48:25 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:48:25 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:48:30 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.33331510D-01 6.46023048D-01 5.68793162D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001500714 -0.004140493 -0.006195199 2 17 0.000426184 0.001341877 0.002274582 3 17 -0.001222732 -0.000169384 0.000208533 4 17 -0.002451547 0.000568400 -0.000365281 5 6 0.010913492 0.004811197 0.009858447 6 6 -0.001900850 0.004708101 -0.005950765 7 17 -0.002106934 -0.001424990 0.002652871 8 1 -0.003503807 -0.001468081 -0.002370189 9 1 -0.000121594 -0.002034535 -0.000850289 10 17 -0.001532925 -0.002192094 0.000737291 ------------------------------------------------------------------- Cartesian Forces: Max 0.010913492 RMS 0.003740460 Leave Link 716 at Sat Feb 6 19:48:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008187334 RMS 0.002218490 Search for a local minimum. Step number 33 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22185D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 33 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.01545 0.02566 0.03158 0.03603 Eigenvalues --- 0.04968 0.05047 0.07148 0.08347 0.08949 Eigenvalues --- 0.09999 0.10952 0.13022 0.13225 0.15490 Eigenvalues --- 0.18109 0.20933 0.22846 0.25796 0.28999 Eigenvalues --- 0.31490 0.37195 0.38340 0.625641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.96182576D-04 EMin= 3.33099535D-04 Quartic linear search produced a step of -0.13669. Iteration 1 RMS(Cart)= 0.02587285 RMS(Int)= 0.00357714 Iteration 2 RMS(Cart)= 0.00120726 RMS(Int)= 0.00021292 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00021286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36416 -0.00036 -0.00116 0.01674 0.01558 4.37974 R2 4.30086 0.00116 0.00107 -0.02121 -0.02014 4.28072 R3 4.24560 -0.00236 -0.00078 0.00884 0.00806 4.25366 R4 3.50419 0.00256 0.00153 -0.01158 -0.01003 3.49416 R5 3.64629 -0.00033 0.00068 -0.00700 -0.00631 3.63998 R6 2.65820 0.00819 0.00106 0.00465 0.00568 2.66388 R7 3.49643 -0.00065 -0.00093 -0.00386 -0.00480 3.49164 R8 2.03645 0.00138 0.00018 0.00003 0.00022 2.03667 R9 2.03774 0.00004 0.00012 0.00041 0.00053 2.03827 R10 3.48414 -0.00254 -0.00066 -0.00540 -0.00606 3.47808 A1 1.56963 -0.00024 -0.00157 0.01236 0.01152 1.58115 A2 1.60389 0.00163 -0.00050 -0.00580 -0.00662 1.59727 A3 2.27970 -0.00493 0.00791 -0.03711 -0.02922 2.25048 A4 3.00627 -0.00356 0.00306 -0.01418 -0.01192 2.99435 A5 1.62687 0.00023 -0.00267 0.02551 0.02309 1.64996 A6 1.49423 -0.00173 -0.00151 0.01159 0.01050 1.50473 A7 1.84026 0.00079 -0.00101 0.00625 0.00513 1.84539 A8 1.65674 0.00149 -0.00035 0.00162 0.00098 1.65771 A9 2.07549 0.00210 0.00102 -0.00264 -0.00164 2.07385 A10 1.96995 -0.00207 -0.00242 0.00071 -0.00171 1.96824 A11 2.07780 0.00511 0.00375 0.01660 0.02009 2.09788 A12 2.14561 -0.00308 -0.00380 -0.01575 -0.01921 2.12640 A13 1.88449 -0.00047 0.00089 -0.00005 0.00086 1.88535 A14 1.94528 -0.00197 -0.00158 0.00266 0.00104 1.94631 A15 2.21102 0.00040 0.00029 -0.00054 -0.00022 2.21081 A16 2.06043 0.00088 0.00044 -0.00491 -0.00452 2.05591 A17 2.12714 -0.00041 -0.00010 0.00346 0.00341 2.13055 A18 1.88934 0.00068 0.00046 0.00082 0.00129 1.89064 D1 1.28702 -0.00170 -0.00074 -0.04449 -0.04545 1.24157 D2 -0.94693 -0.00089 -0.00055 -0.04259 -0.04339 -0.99032 D3 2.90444 -0.00229 -0.00469 -0.00977 -0.01454 2.88990 D4 0.67048 -0.00148 -0.00451 -0.00788 -0.01248 0.65801 D5 -0.56973 -0.00212 -0.00340 -0.02229 -0.02564 -0.59537 D6 -2.80369 -0.00131 -0.00322 -0.02039 -0.02358 -2.82726 D7 -1.18401 -0.00086 0.06255 -0.25901 -0.19637 -1.38038 D8 2.73551 0.00025 0.06363 -0.26369 -0.19995 2.53556 D9 -0.22229 -0.00003 -0.00341 0.03138 0.02789 -0.19440 D10 -2.58596 0.00108 -0.00233 0.02670 0.02431 -2.56165 D11 2.45489 -0.00069 0.00004 0.00054 0.00048 2.45538 D12 0.09123 0.00043 0.00112 -0.00414 -0.00310 0.08813 D13 -2.52332 -0.00196 -0.00138 -0.00192 -0.00327 -2.52658 D14 -0.10550 0.00009 0.00004 -0.00268 -0.00262 -0.10812 D15 -0.05728 0.00066 0.00047 -0.00003 0.00047 -0.05680 D16 2.36055 0.00271 0.00190 -0.00079 0.00112 2.36166 Item Value Threshold Converged? Maximum Force 0.008187 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.092734 0.001800 NO RMS Displacement 0.026326 0.001200 NO Predicted change in Energy=-3.901458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:48:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.960548 0.348737 -0.070176 2 17 0 -1.136739 -1.747148 0.903356 3 17 0 -3.173673 0.336338 -0.553213 4 17 0 1.192349 -0.019236 -0.614563 5 6 0 -0.996384 2.011873 0.737043 6 6 0 -0.971773 2.181679 -0.662142 7 17 0 0.448684 2.535675 1.762416 8 1 0 -1.891734 2.176340 1.313986 9 1 0 -1.897939 2.432638 -1.154709 10 17 0 0.396317 3.069737 -1.514900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.317659 0.000000 3 Cl 2.265259 3.257546 0.000000 4 Cl 2.250940 3.273288 4.380907 0.000000 5 C 1.849029 3.765315 3.035254 3.277621 0.000000 6 C 1.926195 4.232456 2.874980 3.087025 1.409665 7 Cl 3.182299 4.646947 4.829150 3.568003 1.847695 8 H 2.474499 4.016515 2.918117 4.248698 1.077760 9 H 2.529338 4.720769 2.526611 3.981624 2.137421 10 Cl 3.366326 5.603624 4.597949 3.314518 2.851304 6 7 8 9 10 6 C 0.000000 7 Cl 2.832223 0.000000 8 H 2.179779 2.409931 0.000000 9 H 1.078603 3.745246 2.481971 0.000000 10 Cl 1.840520 3.320958 3.746456 2.408162 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8725097 0.5312565 0.4748706 Leave Link 202 at Sat Feb 6 19:48:31 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.7245651828 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:48:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:48:31 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:48:31 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47721380898 Leave Link 401 at Sat Feb 6 19:48:33 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26320630393 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26320630393 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 9.95D-04 BMatP= 9.95D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.29D-04 MaxDP=7.25D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26375720841 Delta-E= -0.000550904478 Rises=F Damp=F DIIS: error= 5.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26375720841 IErMin= 2 ErrMin= 5.87D-04 ErrMax= 5.87D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 9.95D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.87D-03 Coeff-Com: 0.684D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.680D-02 0.993D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=2.73D-03 DE=-5.51D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26356017065 Delta-E= 0.000197037760 Rises=F Damp=F DIIS: error= 3.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26375720841 IErMin= 2 ErrMin= 5.87D-04 ErrMax= 3.19D-03 EMaxC= 1.00D-01 BMatC= 3.99D-04 BMatP= 1.68D-05 IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 Coeff-Com: -0.712D-02 0.847D+00 0.160D+00 Coeff-En: 0.000D+00 0.881D+00 0.119D+00 Coeff: -0.107D-02 0.876D+00 0.125D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.75D-03 DE= 1.97D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26376980983 Delta-E= -0.000209639177 Rises=F Damp=F DIIS: error= 4.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26376980983 IErMin= 4 ErrMin= 4.11D-04 ErrMax= 4.11D-04 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 Coeff-Com: -0.636D-02 0.468D+00 0.112D-01 0.527D+00 Coeff-En: 0.000D+00 0.253D+00 0.000D+00 0.747D+00 Coeff: -0.634D-02 0.467D+00 0.111D-01 0.528D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=7.11D-04 DE=-2.10D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26377858079 Delta-E= -0.000008770966 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26377858079 IErMin= 5 ErrMin= 2.86D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-03-0.116D-01-0.267D-01 0.218D+00 0.821D+00 Coeff: -0.866D-03-0.116D-01-0.267D-01 0.218D+00 0.821D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.86D-04 DE=-8.77D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26377904963 Delta-E= -0.000000468842 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26377904963 IErMin= 6 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 6.77D-08 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-04-0.439D-01-0.136D-01 0.788D-01 0.450D+00 0.529D+00 Coeff: 0.684D-04-0.439D-01-0.136D-01 0.788D-01 0.450D+00 0.529D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=1.13D-04 DE=-4.69D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26377914518 Delta-E= -0.000000095544 Rises=F Damp=F DIIS: error= 9.67D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26377914518 IErMin= 7 ErrMin= 9.67D-06 ErrMax= 9.67D-06 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 6.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.205D-01 0.131D-02-0.148D-01 0.248D-01 0.270D+00 Coeff-Com: 0.739D+00 Coeff: 0.248D-03-0.205D-01 0.131D-02-0.148D-01 0.248D-01 0.270D+00 Coeff: 0.739D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=2.98D-05 DE=-9.55D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26377916883 Delta-E= -0.000000023654 Rises=F Damp=F DIIS: error= 6.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26377916883 IErMin= 8 ErrMin= 6.59D-06 ErrMax= 6.59D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-04 0.259D-03 0.429D-02-0.201D-01-0.573D-01-0.111D-01 Coeff-Com: 0.199D+00 0.885D+00 Coeff: 0.762D-04 0.259D-03 0.429D-02-0.201D-01-0.573D-01-0.111D-01 Coeff: 0.199D+00 0.885D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.83D-05 DE=-2.37D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26377917419 Delta-E= -0.000000005355 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26377917419 IErMin= 9 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04 0.551D-02 0.198D-02-0.629D-02-0.341D-01-0.756D-01 Coeff-Com: -0.829D-01 0.463D+00 0.729D+00 Coeff: -0.269D-04 0.551D-02 0.198D-02-0.629D-02-0.341D-01-0.756D-01 Coeff: -0.829D-01 0.463D+00 0.729D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=7.24D-07 MaxDP=1.14D-05 DE=-5.36D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26377917575 Delta-E= -0.000000001561 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26377917575 IErMin=10 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 8.95D-11 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-04 0.195D-02-0.236D-03 0.137D-02-0.578D-02-0.264D-01 Coeff-Com: -0.555D-01 0.427D-01 0.250D+00 0.792D+00 Coeff: -0.196D-04 0.195D-02-0.236D-03 0.137D-02-0.578D-02-0.264D-01 Coeff: -0.555D-01 0.427D-01 0.250D+00 0.792D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=5.78D-06 DE=-1.56D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26377917614 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26377917614 IErMin=11 ErrMin= 7.88D-07 ErrMax= 7.88D-07 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 8.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D-06-0.130D-02-0.106D-02 0.380D-02 0.115D-01 0.163D-01 Coeff-Com: 0.291D-02-0.169D+00-0.169D+00 0.442D+00 0.863D+00 Coeff: 0.933D-06-0.130D-02-0.106D-02 0.380D-02 0.115D-01 0.163D-01 Coeff: 0.291D-02-0.169D+00-0.169D+00 0.442D+00 0.863D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=5.20D-06 DE=-3.97D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26377917631 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26377917631 IErMin=12 ErrMin= 3.41D-07 ErrMax= 3.41D-07 EMaxC= 1.00D-01 BMatC= 4.72D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-05-0.809D-03-0.185D-03 0.625D-03 0.502D-02 0.102D-01 Coeff-Com: 0.138D-01-0.585D-01-0.111D+00-0.678D-01 0.285D+00 0.923D+00 Coeff: 0.415D-05-0.809D-03-0.185D-03 0.625D-03 0.502D-02 0.102D-01 Coeff: 0.138D-01-0.585D-01-0.111D+00-0.678D-01 0.285D+00 0.923D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=2.49D-06 DE=-1.71D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26377917634 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26377917634 IErMin=13 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 4.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-06 0.120D-03 0.187D-03-0.814D-03-0.177D-02-0.145D-02 Coeff-Com: 0.319D-02 0.258D-01 0.102D-01-0.137D+00-0.121D+00 0.307D+00 Coeff-Com: 0.916D+00 Coeff: 0.405D-06 0.120D-03 0.187D-03-0.814D-03-0.177D-02-0.145D-02 Coeff: 0.319D-02 0.258D-01 0.102D-01-0.137D+00-0.121D+00 0.307D+00 Coeff: 0.916D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.54D-08 MaxDP=9.70D-07 DE=-2.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26377917636 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26377917636 IErMin=14 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 9.75D-14 BMatP= 1.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-06 0.123D-03 0.789D-04-0.315D-03-0.115D-02-0.139D-02 Coeff-Com: -0.189D-03 0.152D-01 0.157D-01-0.427D-01-0.780D-01 0.290D-01 Coeff-Com: 0.336D+00 0.727D+00 Coeff: -0.253D-06 0.123D-03 0.789D-04-0.315D-03-0.115D-02-0.139D-02 Coeff: -0.189D-03 0.152D-01 0.157D-01-0.427D-01-0.780D-01 0.290D-01 Coeff: 0.336D+00 0.727D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.59D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26377917634 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 6.70D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26377917636 IErMin=15 ErrMin= 6.70D-09 ErrMax= 6.70D-09 EMaxC= 1.00D-01 BMatC= 2.07D-14 BMatP= 9.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-06 0.521D-04 0.117D-04-0.265D-04-0.361D-03-0.560D-03 Coeff-Com: -0.718D-03 0.378D-02 0.745D-02 0.188D-02-0.219D-01-0.406D-01 Coeff-Com: 0.104D-01 0.368D+00 0.672D+00 Coeff: -0.254D-06 0.521D-04 0.117D-04-0.265D-04-0.361D-03-0.560D-03 Coeff: -0.718D-03 0.378D-02 0.745D-02 0.188D-02-0.219D-01-0.406D-01 Coeff: 0.104D-01 0.368D+00 0.672D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.14D-09 MaxDP=6.52D-08 DE= 2.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26377918 A.U. after 15 cycles Convg = 0.4136D-08 -V/T = 2.0037 KE= 3.854178990408D+03 PE=-1.167269119038D+04 EE= 2.725523855609D+03 Leave Link 502 at Sat Feb 6 19:48:56 2010, MaxMem= 33554432 cpu: 23.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:48:56 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:48:56 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:49:02 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.21174207D-01 6.75045807D-01 5.38991898D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004131106 -0.007357359 -0.006801367 2 17 -0.000068016 0.002441017 0.001984994 3 17 -0.002235561 0.000068956 0.000324397 4 17 -0.003086439 0.001056970 -0.000133741 5 6 0.008110380 0.005534672 0.008576086 6 6 -0.001026236 0.004442565 -0.003700155 7 17 -0.001722184 -0.000941095 0.001146992 8 1 -0.003331237 -0.001698757 -0.001504217 9 1 -0.000093274 -0.001866269 -0.000668242 10 17 -0.000678539 -0.001680699 0.000775253 ------------------------------------------------------------------- Cartesian Forces: Max 0.008576086 RMS 0.003544035 Leave Link 716 at Sat Feb 6 19:49:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005602935 RMS 0.001946592 Search for a local minimum. Step number 34 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19466D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 34 DE= -5.77D-04 DEPred=-3.90D-04 R= 1.48D+00 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 2.1734D+00 8.9534D-01 Trust test= 1.48D+00 RLast= 2.98D-01 DXMaxT set to 1.29D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.01648 0.02857 0.03459 0.04188 Eigenvalues --- 0.04736 0.05022 0.06942 0.07837 0.09309 Eigenvalues --- 0.09772 0.12171 0.12373 0.13887 0.16519 Eigenvalues --- 0.17752 0.19767 0.21060 0.25805 0.28634 Eigenvalues --- 0.31143 0.37265 0.38133 0.462701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33171263D-03 EMin= 1.08382751D-03 Quartic linear search produced a step of 1.61113. Iteration 1 RMS(Cart)= 0.05396178 RMS(Int)= 0.06330055 Iteration 2 RMS(Cart)= 0.02122010 RMS(Int)= 0.02397182 Iteration 3 RMS(Cart)= 0.01113135 RMS(Int)= 0.00867362 Iteration 4 RMS(Cart)= 0.00207050 RMS(Int)= 0.00862293 Iteration 5 RMS(Cart)= 0.00003687 RMS(Int)= 0.00862283 Iteration 6 RMS(Cart)= 0.00000416 RMS(Int)= 0.00862283 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.00862283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37974 -0.00137 0.02511 -0.00728 0.01783 4.39757 R2 4.28072 0.00212 -0.03245 0.02671 -0.00574 4.27498 R3 4.25366 -0.00310 0.01299 -0.01333 -0.00034 4.25332 R4 3.49416 0.00364 -0.01616 0.01728 0.00221 3.49637 R5 3.63998 0.00026 -0.01017 -0.00407 -0.01437 3.62561 R6 2.66388 0.00560 0.00915 0.00283 0.01074 2.67462 R7 3.49164 -0.00098 -0.00773 -0.00742 -0.01515 3.47649 R8 2.03667 0.00170 0.00035 0.00333 0.00368 2.04035 R9 2.03827 -0.00005 0.00085 -0.00102 -0.00017 2.03810 R10 3.47808 -0.00167 -0.00977 -0.00523 -0.01500 3.46308 A1 1.58115 -0.00027 0.01855 -0.00529 0.03389 1.61504 A2 1.59727 0.00253 -0.01067 0.02672 0.00076 1.59802 A3 2.25048 -0.00504 -0.04708 -0.05137 -0.10130 2.14917 A4 2.99435 -0.00427 -0.01920 -0.04977 -0.07774 2.91661 A5 1.64996 -0.00058 0.03720 -0.01141 0.03283 1.68279 A6 1.50473 -0.00135 0.01692 -0.00037 0.03413 1.53886 A7 1.84539 0.00046 0.00827 0.00432 0.00695 1.85234 A8 1.65771 0.00074 0.00158 0.00142 -0.01233 1.64539 A9 2.07385 0.00177 -0.00265 0.00946 0.00683 2.08068 A10 1.96824 -0.00194 -0.00276 -0.01420 -0.01726 1.95098 A11 2.09788 0.00330 0.03236 0.01830 0.03295 2.13084 A12 2.12640 -0.00201 -0.03095 -0.02079 -0.03381 2.09259 A13 1.88535 0.00003 0.00138 0.00771 0.00949 1.89484 A14 1.94631 -0.00200 0.00167 -0.00089 -0.00118 1.94514 A15 2.21081 0.00016 -0.00035 -0.00194 -0.00075 2.21006 A16 2.05591 0.00017 -0.00728 -0.00372 -0.01352 2.04239 A17 2.13055 -0.00037 0.00549 -0.00179 0.00565 2.13620 A18 1.89064 0.00098 0.00208 0.00171 0.00397 1.89461 D1 1.24157 -0.00014 -0.07323 -0.00470 -0.09897 1.14260 D2 -0.99032 0.00010 -0.06991 -0.01074 -0.10194 -1.09227 D3 2.88990 -0.00168 -0.02342 -0.02817 -0.04960 2.84030 D4 0.65801 -0.00144 -0.02010 -0.03421 -0.05257 0.60544 D5 -0.59537 -0.00148 -0.04130 -0.01931 -0.05738 -0.65275 D6 -2.82726 -0.00124 -0.03799 -0.02535 -0.06035 -2.88761 D7 -1.38038 -0.00087 -0.31638 -0.11203 -0.41920 -1.79957 D8 2.53556 0.00006 -0.32215 -0.11128 -0.42371 2.11185 D9 -0.19440 -0.00077 0.04493 -0.01422 0.02438 -0.17002 D10 -2.56165 0.00016 0.03916 -0.01347 0.01987 -2.54178 D11 2.45538 -0.00060 0.00078 -0.00284 -0.00811 2.44727 D12 0.08813 0.00033 -0.00499 -0.00209 -0.01262 0.07551 D13 -2.52658 -0.00145 -0.00526 0.00875 0.00465 -2.52193 D14 -0.10812 0.00014 -0.00423 0.00358 -0.00010 -0.10822 D15 -0.05680 0.00087 0.00076 0.02075 0.02302 -0.03378 D16 2.36166 0.00246 0.00180 0.01558 0.01827 2.37994 Item Value Threshold Converged? Maximum Force 0.005603 0.000450 NO RMS Force 0.001947 0.000300 NO Maximum Displacement 0.248471 0.001800 NO RMS Displacement 0.067140 0.001200 NO Predicted change in Energy=-9.245934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:49:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.977701 0.355556 -0.110355 2 17 0 -1.080008 -1.667666 1.034842 3 17 0 -3.186043 0.305918 -0.598632 4 17 0 1.158416 -0.021833 -0.710766 5 6 0 -0.990422 1.999744 0.738009 6 6 0 -0.959381 2.192495 -0.663811 7 17 0 0.423704 2.462951 1.819722 8 1 0 -1.908012 2.162116 1.283379 9 1 0 -1.886006 2.469893 -1.140896 10 17 0 0.414012 3.067459 -1.504393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.327095 0.000000 3 Cl 2.262224 3.316422 0.000000 4 Cl 2.250758 3.281228 4.358248 0.000000 5 C 1.850200 3.680494 3.078378 3.286826 0.000000 6 C 1.918592 4.219101 2.919151 3.064395 1.415350 7 Cl 3.182805 4.465332 4.850928 3.621785 1.839678 8 H 2.464069 3.926142 2.936120 4.260191 1.079706 9 H 2.521400 4.743719 2.582041 3.957552 2.133869 10 Cl 3.351810 5.576847 4.626760 3.275318 2.853211 6 7 8 9 10 6 C 0.000000 7 Cl 2.855523 0.000000 8 H 2.166188 2.411444 0.000000 9 H 1.078515 3.755006 2.443833 0.000000 10 Cl 1.832580 3.378649 3.739400 2.404017 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8500950 0.5348757 0.4828578 Leave Link 202 at Sat Feb 6 19:49:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.3542984335 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:49:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:49:02 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:49:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47752769050 Leave Link 401 at Sat Feb 6 19:49:04 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26173630809 DIIS: error= 5.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26173630809 IErMin= 1 ErrMin= 5.62D-03 ErrMax= 5.62D-03 EMaxC= 1.00D-01 BMatC= 7.16D-03 BMatP= 7.16D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 GapD= 0.102 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.36D-03 MaxDP=1.95D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26498519720 Delta-E= -0.003248889103 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26498519720 IErMin= 2 ErrMin= 4.03D-04 ErrMax= 4.03D-04 EMaxC= 1.00D-01 BMatC= 4.60D-05 BMatP= 7.16D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: -0.216D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.215D-02 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.57D-04 MaxDP=3.50D-03 DE=-3.25D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26498532837 Delta-E= -0.000000131177 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.26498532837 IErMin= 2 ErrMin= 4.03D-04 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 4.60D-05 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 Coeff-Com: -0.586D-02 0.646D+00 0.360D+00 Coeff-En: 0.000D+00 0.500D+00 0.500D+00 Coeff: -0.135D-02 0.533D+00 0.468D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=3.28D-03 DE=-1.31D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26497044749 Delta-E= 0.000014880881 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -3868.26498532837 IErMin= 2 ErrMin= 4.03D-04 ErrMax= 2.58D-03 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 4.60D-05 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: -0.534D-02 0.472D+00 0.391D+00 0.143D+00 Coeff-En: 0.000D+00 0.000D+00 0.523D+00 0.477D+00 Coeff: -0.878D-03 0.775D-01 0.501D+00 0.422D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.31D-04 MaxDP=3.78D-03 DE= 1.49D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26485565726 Delta-E= 0.000114790234 Rises=F Damp=F DIIS: error= 3.22D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -3868.26498532837 IErMin= 2 ErrMin= 4.03D-04 ErrMax= 3.22D-03 EMaxC= 1.00D-01 BMatC= 4.51D-04 BMatP= 4.60D-05 IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.259D-03-0.570D-01 0.246D+00 0.504D+00 0.307D+00 Coeff-En: 0.000D+00 0.000D+00 0.195D+00 0.509D+00 0.296D+00 Coeff: -0.387D-04-0.853D-02 0.203D+00 0.508D+00 0.298D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=2.33D-03 DE= 1.15D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26511019649 Delta-E= -0.000254539228 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26511019649 IErMin= 2 ErrMin= 4.03D-04 ErrMax= 5.44D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 4.60D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Coeff-Com: 0.399D-03-0.758D-01 0.110D-01 0.304D+00 0.118D+00 0.643D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.119D+00 0.000D+00 0.881D+00 Coeff: 0.396D-03-0.753D-01 0.109D-01 0.303D+00 0.117D+00 0.644D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=5.97D-04 DE=-2.55D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26511942284 Delta-E= -0.000009226351 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26511942284 IErMin= 7 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.229D-01-0.556D-01 0.111D-01-0.237D-01 0.296D+00 Coeff-Com: 0.795D+00 Coeff: 0.285D-03-0.229D-01-0.556D-01 0.111D-01-0.237D-01 0.296D+00 Coeff: 0.795D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.92D-04 DE=-9.23D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26511981324 Delta-E= -0.000000390404 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26511981324 IErMin= 8 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-04 0.186D-02-0.362D-01-0.616D-01-0.390D-01 0.380D-01 Coeff-Com: 0.475D+00 0.622D+00 Coeff: 0.996D-04 0.186D-02-0.362D-01-0.616D-01-0.390D-01 0.380D-01 Coeff: 0.475D+00 0.622D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.12D-04 DE=-3.90D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26511995341 Delta-E= -0.000000140170 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26511995341 IErMin= 9 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-04 0.106D-01 0.145D-02-0.381D-01-0.126D-01-0.904D-01 Coeff-Com: -0.561D-01 0.291D+00 0.894D+00 Coeff: -0.657D-04 0.106D-01 0.145D-02-0.381D-01-0.126D-01-0.904D-01 Coeff: -0.561D-01 0.291D+00 0.894D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=1.08D-04 DE=-1.40D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26512001347 Delta-E= -0.000000060057 Rises=F Damp=F DIIS: error= 6.93D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26512001347 IErMin=10 ErrMin= 6.93D-06 ErrMax= 6.93D-06 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 6.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-04 0.145D-02 0.687D-02 0.639D-02 0.394D-02-0.192D-01 Coeff-Com: -0.105D+00-0.625D-01 0.145D+00 0.102D+01 Coeff: -0.334D-04 0.145D-02 0.687D-02 0.639D-02 0.394D-02-0.192D-01 Coeff: -0.105D+00-0.625D-01 0.145D+00 0.102D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=5.63D-05 DE=-6.01D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26512002862 Delta-E= -0.000000015155 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26512002862 IErMin=11 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 8.79D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-05-0.321D-02 0.350D-02 0.189D-01 0.682D-02 0.248D-01 Coeff-Com: -0.408D-01-0.166D+00-0.298D+00 0.715D+00 0.739D+00 Coeff: 0.438D-05-0.321D-02 0.350D-02 0.189D-01 0.682D-02 0.248D-01 Coeff: -0.408D-01-0.166D+00-0.298D+00 0.715D+00 0.739D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=3.72D-05 DE=-1.52D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26512003315 Delta-E= -0.000000004527 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26512003315 IErMin=12 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 8.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-05-0.118D-02 0.270D-03 0.447D-02 0.183D-02 0.904D-02 Coeff-Com: 0.474D-02-0.442D-01-0.106D+00 0.585D-01 0.244D+00 0.828D+00 Coeff: 0.484D-05-0.118D-02 0.270D-03 0.447D-02 0.183D-02 0.904D-02 Coeff: 0.474D-02-0.442D-01-0.106D+00 0.585D-01 0.244D+00 0.828D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=8.48D-06 DE=-4.53D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26512003354 Delta-E= -0.000000000392 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26512003354 IErMin=13 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-06 0.875D-04-0.583D-03-0.138D-02-0.496D-03-0.204D-03 Coeff-Com: 0.944D-02 0.973D-02 0.565D-02-0.951D-01-0.220D-01 0.343D+00 Coeff-Com: 0.752D+00 Coeff: 0.867D-06 0.875D-04-0.583D-03-0.138D-02-0.496D-03-0.204D-03 Coeff: 0.944D-02 0.973D-02 0.565D-02-0.951D-01-0.220D-01 0.343D+00 Coeff: 0.752D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.88D-06 DE=-3.92D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26512003359 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 9.70D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26512003359 IErMin=14 ErrMin= 9.70D-08 ErrMax= 9.70D-08 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 1.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-06 0.221D-03-0.360D-03-0.133D-02-0.532D-03-0.126D-02 Coeff-Com: 0.378D-02 0.113D-01 0.180D-01-0.539D-01-0.456D-01 0.631D-01 Coeff-Com: 0.320D+00 0.687D+00 Coeff: -0.455D-06 0.221D-03-0.360D-03-0.133D-02-0.532D-03-0.126D-02 Coeff: 0.378D-02 0.113D-01 0.180D-01-0.539D-01-0.456D-01 0.631D-01 Coeff: 0.320D+00 0.687D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=5.32D-07 DE=-4.91D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26512003358 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 5.45D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26512003359 IErMin=15 ErrMin= 5.45D-08 ErrMax= 5.45D-08 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-06 0.665D-04-0.103D-04-0.172D-03-0.798D-04-0.303D-03 Coeff-Com: -0.699D-03 0.201D-02 0.527D-02 0.244D-03-0.136D-01-0.479D-01 Coeff-Com: -0.580D-01 0.243D+00 0.870D+00 Coeff: -0.353D-06 0.665D-04-0.103D-04-0.172D-03-0.798D-04-0.303D-03 Coeff: -0.699D-03 0.201D-02 0.527D-02 0.244D-03-0.136D-01-0.479D-01 Coeff: -0.580D-01 0.243D+00 0.870D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=2.59D-07 DE= 1.64D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26512003357 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.48D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -3868.26512003359 IErMin=16 ErrMin= 3.48D-08 ErrMax= 3.48D-08 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 2.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-07-0.279D-04 0.421D-04 0.146D-03 0.632D-04 0.114D-03 Coeff-Com: -0.214D-03-0.158D-02-0.229D-02 0.559D-02 0.641D-02-0.112D-02 Coeff-Com: -0.280D-01-0.106D+00-0.622D-01 0.119D+01 Coeff: 0.584D-07-0.279D-04 0.421D-04 0.146D-03 0.632D-04 0.114D-03 Coeff: -0.214D-03-0.158D-02-0.229D-02 0.559D-02 0.641D-02-0.112D-02 Coeff: -0.280D-01-0.106D+00-0.622D-01 0.119D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.04D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26512003358 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -3868.26512003359 IErMin=17 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 8.14D-15 BMatP= 2.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.23D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.25D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.557D-05-0.505D-05 0.406D-05 0.240D-04 0.136D-03-0.153D-03 Coeff-Com: -0.592D-03-0.311D-03 0.155D-02 0.681D-02 0.940D-02-0.392D-01 Coeff-Com: -0.137D+00 0.150D+00 0.101D+01 Coeff: -0.557D-05-0.505D-05 0.406D-05 0.240D-04 0.136D-03-0.153D-03 Coeff: -0.592D-03-0.311D-03 0.155D-02 0.681D-02 0.940D-02-0.392D-01 Coeff: -0.137D+00 0.150D+00 0.101D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=1.04D-07 DE=-5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26512003 A.U. after 17 cycles Convg = 0.4702D-08 -V/T = 2.0037 KE= 3.854161460657D+03 PE=-1.167187723003D+04 EE= 2.725096350907D+03 Leave Link 502 at Sat Feb 6 19:49:30 2010, MaxMem= 33554432 cpu: 26.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:49:30 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:49:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:49:36 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.43080389D-01 6.96858871D-01 6.02520913D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.006730572 -0.008515491 -0.004628678 2 17 -0.001098012 0.003472839 0.000957148 3 17 -0.000462043 0.001062298 0.000351419 4 17 -0.003347599 0.000318086 0.000043242 5 6 0.002093622 0.004499033 0.005219552 6 6 -0.001772447 0.002751062 0.000005648 7 17 -0.000642064 -0.000573455 -0.000813959 8 1 -0.001704408 -0.001924561 -0.000433099 9 1 -0.000781911 -0.001251517 -0.000926815 10 17 0.000984291 0.000161705 0.000225541 ------------------------------------------------------------------- Cartesian Forces: Max 0.008515491 RMS 0.002834649 Leave Link 716 at Sat Feb 6 19:49:36 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005459620 RMS 0.001660458 Search for a local minimum. Step number 35 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16605D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 34 35 DE= -1.34D-03 DEPred=-9.25D-04 R= 1.45D+00 SS= 1.41D+00 RLast= 6.43D-01 DXNew= 2.1734D+00 1.9295D+00 Trust test= 1.45D+00 RLast= 6.43D-01 DXMaxT set to 1.93D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.01579 0.02363 0.03483 0.03868 Eigenvalues --- 0.04665 0.05075 0.06641 0.07612 0.09100 Eigenvalues --- 0.09640 0.11480 0.12375 0.13640 0.16094 Eigenvalues --- 0.17466 0.19030 0.20984 0.25486 0.28752 Eigenvalues --- 0.32132 0.37370 0.37696 0.425231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19427750D-03 EMin= 9.72735751D-04 Quartic linear search produced a step of 0.27608. Iteration 1 RMS(Cart)= 0.04453214 RMS(Int)= 0.00268445 Iteration 2 RMS(Cart)= 0.00125421 RMS(Int)= 0.00225844 Iteration 3 RMS(Cart)= 0.00001798 RMS(Int)= 0.00225843 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00225843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39757 -0.00250 0.00492 -0.01746 -0.01254 4.38503 R2 4.27498 0.00035 -0.00158 0.02558 0.02400 4.29898 R3 4.25332 -0.00324 -0.00010 -0.02695 -0.02704 4.22628 R4 3.49637 0.00265 0.00061 0.02126 0.02229 3.51866 R5 3.62561 0.00159 -0.00397 0.00622 0.00185 3.62746 R6 2.67462 0.00150 0.00297 0.00590 0.00885 2.68348 R7 3.47649 -0.00111 -0.00418 -0.01452 -0.01870 3.45779 R8 2.04035 0.00094 0.00102 0.00410 0.00512 2.04547 R9 2.03810 0.00076 -0.00005 0.00014 0.00009 2.03819 R10 3.46308 0.00071 -0.00414 -0.00619 -0.01033 3.45274 A1 1.61504 0.00133 0.00936 -0.01300 0.00076 1.61580 A2 1.59802 0.00174 0.00021 0.03269 0.02919 1.62722 A3 2.14917 -0.00540 -0.02797 -0.03746 -0.06562 2.08355 A4 2.91661 -0.00546 -0.02146 -0.04120 -0.06516 2.85145 A5 1.68279 -0.00171 0.00906 -0.02744 -0.01685 1.66593 A6 1.53886 -0.00140 0.00942 -0.01197 0.00181 1.54067 A7 1.85234 0.00139 0.00192 0.01767 0.01818 1.87053 A8 1.64539 0.00102 -0.00340 0.00811 0.00074 1.64612 A9 2.08068 0.00068 0.00189 0.00925 0.01108 2.09176 A10 1.95098 -0.00185 -0.00476 -0.03266 -0.03795 1.91303 A11 2.13084 0.00045 0.00910 0.02535 0.02966 2.16050 A12 2.09259 -0.00052 -0.00933 -0.02920 -0.03437 2.05822 A13 1.89484 0.00086 0.00262 0.01708 0.02005 1.91489 A14 1.94514 -0.00158 -0.00032 -0.00887 -0.00958 1.93556 A15 2.21006 0.00051 -0.00021 -0.00553 -0.00553 2.20453 A16 2.04239 -0.00036 -0.00373 0.00209 -0.00216 2.04023 A17 2.13620 -0.00008 0.00156 -0.00557 -0.00364 2.13257 A18 1.89461 0.00075 0.00110 0.00879 0.00993 1.90453 D1 1.14260 0.00057 -0.02732 0.00419 -0.02918 1.11342 D2 -1.09227 0.00054 -0.02814 0.00348 -0.03044 -1.12270 D3 2.84030 -0.00003 -0.01369 -0.03737 -0.05031 2.78999 D4 0.60544 -0.00006 -0.01451 -0.03808 -0.05156 0.55387 D5 -0.65275 -0.00027 -0.01584 -0.03378 -0.04877 -0.70152 D6 -2.88761 -0.00030 -0.01666 -0.03449 -0.05002 -2.93764 D7 -1.79957 0.00016 -0.11573 0.08613 -0.02662 -1.82620 D8 2.11185 0.00044 -0.11698 0.09053 -0.02335 2.08850 D9 -0.17002 -0.00123 0.00673 -0.03385 -0.02898 -0.19900 D10 -2.54178 -0.00094 0.00549 -0.02945 -0.02571 -2.56749 D11 2.44727 -0.00118 -0.00224 -0.02434 -0.02834 2.41893 D12 0.07551 -0.00090 -0.00348 -0.01994 -0.02507 0.05044 D13 -2.52193 -0.00102 0.00128 -0.00327 -0.00161 -2.52354 D14 -0.10822 -0.00027 -0.00003 0.00835 0.00853 -0.09969 D15 -0.03378 0.00068 0.00636 0.02568 0.03219 -0.00159 D16 2.37994 0.00143 0.00504 0.03729 0.04232 2.42226 Item Value Threshold Converged? Maximum Force 0.005460 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.146629 0.001800 NO RMS Displacement 0.044606 0.001200 NO Predicted change in Energy=-7.269853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:49:36 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.961889 0.350746 -0.139537 2 17 0 -1.068974 -1.605882 1.103310 3 17 0 -3.193677 0.315121 -0.578990 4 17 0 1.144757 -0.027116 -0.788359 5 6 0 -0.980662 1.992708 0.738323 6 6 0 -0.946514 2.196474 -0.666601 7 17 0 0.390458 2.438841 1.864868 8 1 0 -1.927576 2.122130 1.246481 9 1 0 -1.875230 2.468342 -1.142916 10 17 0 0.427867 3.075268 -1.489482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.320459 0.000000 3 Cl 2.274922 3.321859 0.000000 4 Cl 2.236449 3.312329 4.356945 0.000000 5 C 1.861997 3.618131 3.073605 3.305730 0.000000 6 C 1.919569 4.195890 2.932048 3.054929 1.420035 7 Cl 3.194781 4.366887 4.829975 3.699935 1.829784 8 H 2.447734 3.828286 2.863675 4.266035 1.082414 9 H 2.514990 4.721746 2.587021 3.933617 2.136712 10 Cl 3.343171 5.556642 4.643597 3.260413 2.849387 6 7 8 9 10 6 C 0.000000 7 Cl 2.873078 0.000000 8 H 2.151253 2.419916 0.000000 9 H 1.078565 3.765764 2.414916 0.000000 10 Cl 1.827111 3.414397 3.733909 2.406808 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8366488 0.5339516 0.4899530 Leave Link 202 at Sat Feb 6 19:49:36 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.0908921696 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:49:36 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:49:36 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:49:36 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47242629918 Leave Link 401 at Sat Feb 6 19:49:38 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26414055475 DIIS: error= 4.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26414055475 IErMin= 1 ErrMin= 4.69D-03 ErrMax= 4.69D-03 EMaxC= 1.00D-01 BMatC= 4.11D-03 BMatP= 4.11D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 GapD= 0.102 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.20D-04 MaxDP=9.93D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26585060265 Delta-E= -0.001710047894 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26585060265 IErMin= 2 ErrMin= 4.42D-04 ErrMax= 4.42D-04 EMaxC= 1.00D-01 BMatC= 4.90D-05 BMatP= 4.11D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 Coeff-Com: 0.653D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.650D-02 0.994D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=4.39D-03 DE=-1.71D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26576583350 Delta-E= 0.000084769143 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26585060265 IErMin= 2 ErrMin= 4.42D-04 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 4.90D-05 IDIUse=3 WtCom= 2.05D-01 WtEn= 7.95D-01 Coeff-Com: -0.483D-02 0.682D+00 0.322D+00 Coeff-En: 0.000D+00 0.671D+00 0.329D+00 Coeff: -0.990D-03 0.673D+00 0.328D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=2.62D-03 DE= 8.48D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26585553184 Delta-E= -0.000089698340 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26585553184 IErMin= 2 ErrMin= 4.42D-04 ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 4.90D-05 IDIUse=3 WtCom= 1.83D-01 WtEn= 8.17D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.524D-02 0.514D+00 0.319D+00 0.171D+00 Coeff-En: 0.000D+00 0.255D+00 0.290D+00 0.455D+00 Coeff: -0.958D-03 0.302D+00 0.296D+00 0.403D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=3.91D-03 DE=-8.97D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26578819202 Delta-E= 0.000067339828 Rises=F Damp=F DIIS: error= 2.61D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3868.26585553184 IErMin= 2 ErrMin= 4.42D-04 ErrMax= 2.61D-03 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 4.90D-05 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: -0.922D-03 0.113D-01 0.562D-01 0.549D+00 0.384D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.584D+00 0.416D+00 Coeff: -0.151D-03 0.185D-02 0.919D-02 0.578D+00 0.411D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.86D-05 MaxDP=2.60D-03 DE= 6.73D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26594127812 Delta-E= -0.000153086101 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26594127812 IErMin= 6 ErrMin= 3.59D-04 ErrMax= 3.59D-04 EMaxC= 1.00D-01 BMatC= 6.89D-06 BMatP= 4.90D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 Coeff-Com: 0.218D-03-0.767D-01-0.671D-01 0.374D+00 0.236D+00 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.870D-01 0.000D+00 0.913D+00 Coeff: 0.217D-03-0.764D-01-0.668D-01 0.373D+00 0.236D+00 0.535D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=2.95D-04 DE=-1.53D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26594687749 Delta-E= -0.000005599378 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26594687749 IErMin= 7 ErrMin= 4.26D-05 ErrMax= 4.26D-05 EMaxC= 1.00D-01 BMatC= 9.31D-08 BMatP= 6.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.341D-01-0.386D-01 0.428D-01 0.141D-01 0.199D+00 Coeff-Com: 0.816D+00 Coeff: 0.283D-03-0.341D-01-0.386D-01 0.428D-01 0.141D-01 0.199D+00 Coeff: 0.816D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.21D-04 DE=-5.60D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26594729400 Delta-E= -0.000000416506 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26594729400 IErMin= 8 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 9.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03 0.404D-02-0.126D-02-0.993D-01-0.684D-01-0.533D-01 Coeff-Com: 0.492D+00 0.726D+00 Coeff: 0.107D-03 0.404D-02-0.126D-02-0.993D-01-0.684D-01-0.533D-01 Coeff: 0.492D+00 0.726D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=8.44D-06 MaxDP=1.72D-04 DE=-4.17D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26594748814 Delta-E= -0.000000194137 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26594748814 IErMin= 9 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 3.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-04 0.139D-01 0.134D-01-0.521D-01-0.271D-01-0.790D-01 Coeff-Com: -0.127D+00 0.184D+00 0.107D+01 Coeff: -0.819D-04 0.139D-01 0.134D-01-0.521D-01-0.271D-01-0.790D-01 Coeff: -0.127D+00 0.184D+00 0.107D+01 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=1.45D-04 DE=-1.94D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26594756486 Delta-E= -0.000000076720 Rises=F Damp=F DIIS: error= 9.59D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26594756486 IErMin=10 ErrMin= 9.59D-06 ErrMax= 9.59D-06 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-04 0.780D-03 0.544D-03 0.166D-01 0.847D-02 0.286D-02 Coeff-Com: -0.923D-01-0.138D+00 0.601D-01 0.114D+01 Coeff: -0.319D-04 0.780D-03 0.544D-03 0.166D-01 0.847D-02 0.286D-02 Coeff: -0.923D-01-0.138D+00 0.601D-01 0.114D+01 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=6.31D-05 DE=-7.67D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26594757947 Delta-E= -0.000000014610 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26594757947 IErMin=11 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 4.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-06-0.287D-02-0.288D-02 0.209D-01 0.106D-01 0.200D-01 Coeff-Com: -0.165D-01-0.116D+00-0.250D+00 0.645D+00 0.692D+00 Coeff: 0.687D-06-0.287D-02-0.288D-02 0.209D-01 0.106D-01 0.200D-01 Coeff: -0.165D-01-0.116D+00-0.250D+00 0.645D+00 0.692D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.32D-05 DE=-1.46D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26594758116 Delta-E= -0.000000001698 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26594758116 IErMin=11 ErrMin= 1.87D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 4.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-05-0.109D-02-0.826D-03 0.333D-02 0.229D-02 0.595D-02 Coeff-Com: 0.985D-02-0.761D-02-0.896D-01 0.100D-01 0.229D+00 0.839D+00 Coeff: 0.534D-05-0.109D-02-0.826D-03 0.333D-02 0.229D-02 0.595D-02 Coeff: 0.985D-02-0.761D-02-0.896D-01 0.100D-01 0.229D+00 0.839D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=4.00D-06 DE=-1.70D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26594758144 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26594758144 IErMin=13 ErrMin= 4.34D-07 ErrMax= 4.34D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-05-0.229D-04 0.487D-05-0.147D-02-0.666D-03-0.210D-03 Coeff-Com: 0.659D-02 0.128D-01-0.456D-02-0.794D-01 0.907D-02 0.319D+00 Coeff-Com: 0.739D+00 Coeff: 0.173D-05-0.229D-04 0.487D-05-0.147D-02-0.666D-03-0.210D-03 Coeff: 0.659D-02 0.128D-01-0.456D-02-0.794D-01 0.907D-02 0.319D+00 Coeff: 0.739D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=8.23D-08 MaxDP=8.35D-07 DE=-2.71D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26594758145 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26594758145 IErMin=14 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-06 0.183D-03 0.129D-03-0.122D-02-0.695D-03-0.105D-02 Coeff-Com: 0.107D-02 0.729D-02 0.152D-01-0.417D-01-0.352D-01 0.817D-02 Coeff-Com: 0.383D+00 0.665D+00 Coeff: -0.158D-06 0.183D-03 0.129D-03-0.122D-02-0.695D-03-0.105D-02 Coeff: 0.107D-02 0.729D-02 0.152D-01-0.417D-01-0.352D-01 0.817D-02 Coeff: 0.383D+00 0.665D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=4.75D-07 DE=-1.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26594758145 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26594758145 IErMin=15 ErrMin= 4.19D-08 ErrMax= 4.19D-08 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 2.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-06 0.860D-04 0.568D-04-0.280D-03-0.170D-03-0.389D-03 Coeff-Com: -0.548D-03 0.852D-03 0.645D-02-0.479D-02-0.146D-01-0.449D-01 Coeff-Com: 0.973D-02 0.228D+00 0.820D+00 Coeff: -0.404D-06 0.860D-04 0.568D-04-0.280D-03-0.170D-03-0.389D-03 Coeff: -0.548D-03 0.852D-03 0.645D-02-0.479D-02-0.146D-01-0.449D-01 Coeff: 0.973D-02 0.228D+00 0.820D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.84D-07 DE= 2.73D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26594758146 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26594758146 IErMin=16 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-07-0.835D-05-0.530D-05 0.820D-04 0.478D-04 0.697D-04 Coeff-Com: -0.165D-03-0.532D-03-0.113D-02 0.372D-02 0.283D-02-0.177D-02 Coeff-Com: -0.480D-01-0.676D-01 0.648D-01 0.105D+01 Coeff: -0.505D-07-0.835D-05-0.530D-05 0.820D-04 0.478D-04 0.697D-04 Coeff: -0.165D-03-0.532D-03-0.113D-02 0.372D-02 0.283D-02-0.177D-02 Coeff: -0.480D-01-0.676D-01 0.648D-01 0.105D+01 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=7.38D-09 MaxDP=1.45D-07 DE=-6.37D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26594758 A.U. after 16 cycles Convg = 0.7381D-08 -V/T = 2.0037 KE= 3.854159721151D+03 PE=-1.167133857155D+04 EE= 2.724822010650D+03 Leave Link 502 at Sat Feb 6 19:50:02 2010, MaxMem= 33554432 cpu: 24.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:50:02 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:50:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:50:08 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.93822804D-01 6.62624247D-01-3.33147770D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001906611 -0.003349620 -0.001608801 2 17 -0.000148184 0.002347308 0.000708283 3 17 0.001731432 0.000832029 -0.000283984 4 17 -0.001374366 -0.000893005 -0.000024227 5 6 -0.004643627 0.000961482 0.000149678 6 6 -0.000503104 0.000290525 0.003266831 7 17 0.000579056 -0.000190625 -0.002085840 8 1 0.001033653 -0.001363259 0.001099949 9 1 -0.000728435 -0.000229825 -0.000728008 10 17 0.002146964 0.001594989 -0.000493881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643627 RMS 0.001641385 Leave Link 716 at Sat Feb 6 19:50:08 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004155862 RMS 0.001339168 Search for a local minimum. Step number 36 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13392D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 35 36 DE= -8.28D-04 DEPred=-7.27D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 1.89D-01 DXNew= 3.2449D+00 5.6723D-01 Trust test= 1.14D+00 RLast= 1.89D-01 DXMaxT set to 1.93D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.01637 0.02665 0.03520 0.04016 Eigenvalues --- 0.04500 0.05410 0.06154 0.07505 0.09104 Eigenvalues --- 0.09479 0.10634 0.12721 0.13516 0.13768 Eigenvalues --- 0.16973 0.19501 0.20854 0.25262 0.28809 Eigenvalues --- 0.32349 0.37273 0.38435 0.417021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28876755D-03 EMin= 7.15140902D-04 Quartic linear search produced a step of 0.27373. Iteration 1 RMS(Cart)= 0.09398253 RMS(Int)= 0.05271732 Iteration 2 RMS(Cart)= 0.03771728 RMS(Int)= 0.01344378 Iteration 3 RMS(Cart)= 0.00832719 RMS(Int)= 0.01023508 Iteration 4 RMS(Cart)= 0.00075955 RMS(Int)= 0.01022895 Iteration 5 RMS(Cart)= 0.00001936 RMS(Int)= 0.01022894 Iteration 6 RMS(Cart)= 0.00000137 RMS(Int)= 0.01022894 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.01022894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38503 -0.00159 -0.00343 0.00874 0.00530 4.39034 R2 4.29898 -0.00166 0.00657 -0.02442 -0.01785 4.28113 R3 4.22628 -0.00114 -0.00740 -0.00609 -0.01349 4.21278 R4 3.51866 -0.00038 0.00610 -0.00312 0.00157 3.52023 R5 3.62746 0.00174 0.00051 0.00042 -0.00178 3.62568 R6 2.68348 -0.00162 0.00242 -0.00862 -0.00068 2.68280 R7 3.45779 -0.00090 -0.00512 -0.00970 -0.01482 3.44297 R8 2.04547 -0.00055 0.00140 0.00072 0.00212 2.04759 R9 2.03819 0.00089 0.00003 0.00140 0.00143 2.03962 R10 3.45274 0.00260 -0.00283 -0.00310 -0.00593 3.44681 A1 1.61580 0.00091 0.00021 0.06664 0.08958 1.70538 A2 1.62722 0.00052 0.00799 -0.01136 -0.02532 1.60190 A3 2.08355 -0.00349 -0.01796 -0.13499 -0.13778 1.94577 A4 2.85145 -0.00416 -0.01784 -0.12797 -0.14704 2.70441 A5 1.66593 -0.00085 -0.00461 0.03881 0.04270 1.70863 A6 1.54067 -0.00066 0.00050 0.05219 0.07059 1.61126 A7 1.87053 0.00222 0.00498 0.02676 0.02357 1.89410 A8 1.64612 0.00166 0.00020 -0.01528 -0.03233 1.61379 A9 2.09176 -0.00098 0.00303 -0.00970 -0.00505 2.08671 A10 1.91303 -0.00043 -0.01039 -0.01329 -0.02353 1.88951 A11 2.16050 -0.00151 0.00812 -0.02246 -0.03139 2.12911 A12 2.05822 0.00072 -0.00941 0.02540 0.03396 2.09218 A13 1.91489 0.00091 0.00549 0.00998 0.01499 1.92988 A14 1.93556 -0.00007 -0.00262 -0.00255 -0.00751 1.92805 A15 2.20453 0.00027 -0.00151 -0.00290 -0.00168 2.20285 A16 2.04023 -0.00043 -0.00059 -0.00873 -0.00785 2.03238 A17 2.13257 0.00037 -0.00100 0.00298 0.00075 2.13331 A18 1.90453 0.00009 0.00272 0.00686 0.00949 1.91403 D1 1.11342 0.00136 -0.00799 -0.08917 -0.11737 0.99605 D2 -1.12270 0.00135 -0.00833 -0.08162 -0.11134 -1.23404 D3 2.78999 0.00137 -0.01377 -0.01066 -0.02162 2.76838 D4 0.55387 0.00136 -0.01411 -0.00311 -0.01559 0.53828 D5 -0.70152 0.00086 -0.01335 -0.03078 -0.04114 -0.74266 D6 -2.93764 0.00085 -0.01369 -0.02324 -0.03511 -2.97275 D7 -1.82620 -0.00015 -0.00729 -0.37694 -0.36527 -2.19147 D8 2.08850 -0.00055 -0.00639 -0.38180 -0.36930 1.71920 D9 -0.19900 0.00016 -0.00793 0.01089 -0.00602 -0.20502 D10 -2.56749 -0.00025 -0.00704 0.00602 -0.01005 -2.57754 D11 2.41893 -0.00111 -0.00776 -0.04742 -0.06434 2.35459 D12 0.05044 -0.00152 -0.00686 -0.05229 -0.06837 -0.01793 D13 -2.52354 -0.00051 -0.00044 -0.00789 -0.00848 -2.53202 D14 -0.09969 -0.00045 0.00233 -0.00383 -0.00139 -0.10108 D15 -0.00159 0.00006 0.00881 0.02071 0.03139 0.02980 D16 2.42226 0.00012 0.01158 0.02477 0.03848 2.46074 Item Value Threshold Converged? Maximum Force 0.004156 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.315151 0.001800 NO RMS Displacement 0.110001 0.001200 NO Predicted change in Energy=-8.943896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:50:08 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.017529 0.355331 -0.185083 2 17 0 -0.919322 -1.453098 1.270081 3 17 0 -3.234938 0.259872 -0.639367 4 17 0 1.046972 -0.040694 -0.927255 5 6 0 -1.014621 1.973935 0.737000 6 6 0 -0.920974 2.211878 -0.659456 7 17 0 0.355207 2.357375 1.875425 8 1 0 -1.968582 2.079984 1.239757 9 1 0 -1.827624 2.522203 -1.156064 10 17 0 0.509970 3.059847 -1.407941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.323265 0.000000 3 Cl 2.265477 3.455768 0.000000 4 Cl 2.229309 3.269478 4.302089 0.000000 5 C 1.862827 3.469556 3.124452 3.328459 0.000000 6 C 1.918625 4.141880 3.027401 3.003100 1.419675 7 Cl 3.184067 4.063321 4.859304 3.752905 1.821941 8 H 2.430864 3.685721 2.906470 4.276305 1.083537 9 H 2.508863 4.744914 2.713973 3.857991 2.131962 10 Cl 3.338120 5.438874 4.738660 3.183203 2.846815 6 7 8 9 10 6 C 0.000000 7 Cl 2.841730 0.000000 8 H 2.172991 2.425080 0.000000 9 H 1.079321 3.739230 2.440366 0.000000 10 Cl 1.823974 3.361236 3.756815 2.411814 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8226990 0.5459433 0.5014919 Leave Link 202 at Sat Feb 6 19:50:08 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1228.5313650309 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:50:08 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82926 NUsed= 87451 NTot= 87483 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:50:09 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:50:09 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47135246107 Leave Link 401 at Sat Feb 6 19:50:10 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87348 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113867. IEnd= 147274 IEndB= 147274 NGot= 33554432 MDV= 10409052 LenX= 10409052 LenY= 10395155 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. Cycle 1 Pass 1 IDiag 1: E= -3868.25720807751 DIIS: error= 8.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25720807751 IErMin= 1 ErrMin= 8.96D-03 ErrMax= 8.96D-03 EMaxC= 1.00D-01 BMatC= 1.91D-02 BMatP= 1.91D-02 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 GapD= 0.098 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.17D-03 MaxDP=3.27D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26101519084 Delta-E= -0.003807113337 Rises=F Damp=T DIIS: error= 4.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26101519084 IErMin= 2 ErrMin= 4.49D-03 ErrMax= 4.49D-03 EMaxC= 1.00D-01 BMatC= 4.89D-03 BMatP= 1.91D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.49D-02 Coeff-Com: -0.100D+01 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.959D+00 0.196D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=1.81D-02 DE=-3.81D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26490433330 Delta-E= -0.003889142451 Rises=F Damp=F DIIS: error= 2.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.26490433330 IErMin= 3 ErrMin= 2.20D-03 ErrMax= 2.20D-03 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 4.89D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: -0.705D+00 0.140D+01 0.305D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.689D+00 0.137D+01 0.321D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=3.73D-03 DE=-3.89D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26509697813 Delta-E= -0.000192644834 Rises=F Damp=F DIIS: error= 3.11D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26509697813 IErMin= 3 ErrMin= 2.20D-03 ErrMax= 3.11D-03 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 4.27D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02 Coeff-Com: -0.482D+00 0.953D+00 0.311D+00 0.218D+00 Coeff-En: 0.000D+00 0.000D+00 0.366D+00 0.634D+00 Coeff: -0.467D+00 0.923D+00 0.313D+00 0.231D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=2.61D-03 DE=-1.93D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26531063039 Delta-E= -0.000213652256 Rises=F Damp=F DIIS: error= 7.82D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26531063039 IErMin= 5 ErrMin= 7.82D-04 ErrMax= 7.82D-04 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 4.24D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.82D-03 Coeff-Com: 0.235D-01-0.477D-01 0.211D-01 0.215D+00 0.788D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.154D+00 0.846D+00 Coeff: 0.233D-01-0.473D-01 0.209D-01 0.215D+00 0.788D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=1.19D-03 DE=-2.14D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26533137680 Delta-E= -0.000020746418 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26533137680 IErMin= 6 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 2.95D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.692D-01-0.138D+00-0.177D-01 0.908D-01 0.493D+00 0.502D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.208D-02 0.998D+00 Coeff: 0.691D-01-0.137D+00-0.177D-01 0.906D-01 0.492D+00 0.503D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=5.04D-04 DE=-2.07D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26533435505 Delta-E= -0.000002978250 Rises=F Damp=F DIIS: error= 8.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26533435505 IErMin= 7 ErrMin= 8.02D-05 ErrMax= 8.02D-05 EMaxC= 1.00D-01 BMatC= 4.22D-07 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-01-0.510D-01-0.626D-02-0.182D-01 0.613D-01 0.197D+00 Coeff-Com: 0.791D+00 Coeff: 0.257D-01-0.510D-01-0.626D-02-0.182D-01 0.613D-01 0.197D+00 Coeff: 0.791D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=2.80D-04 DE=-2.98D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26533523501 Delta-E= -0.000000879962 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26533523501 IErMin= 8 ErrMin= 3.75D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 4.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-02 0.180D-01 0.104D-02-0.344D-01-0.146D+00-0.654D-01 Coeff-Com: 0.412D+00 0.823D+00 Coeff: -0.899D-02 0.180D-01 0.104D-02-0.344D-01-0.146D+00-0.654D-01 Coeff: 0.412D+00 0.823D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.57D-04 DE=-8.80D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26533563466 Delta-E= -0.000000399648 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26533563466 IErMin= 9 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 4.92D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.219D-01 0.987D-03-0.412D-02-0.831D-01-0.758D-01 Coeff-Com: -0.335D-01 0.311D+00 0.874D+00 Coeff: -0.110D-01 0.219D-01 0.987D-03-0.412D-02-0.831D-01-0.758D-01 Coeff: -0.335D-01 0.311D+00 0.874D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=1.65D-04 DE=-4.00D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26533578744 Delta-E= -0.000000152775 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26533578744 IErMin=10 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 4.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-03 0.134D-02 0.148D-02 0.380D-02 0.174D-01-0.362D-02 Coeff-Com: -0.119D+00-0.149D+00 0.192D+00 0.106D+01 Coeff: -0.693D-03 0.134D-02 0.148D-02 0.380D-02 0.174D-01-0.362D-02 Coeff: -0.119D+00-0.149D+00 0.192D+00 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=1.17D-04 DE=-1.53D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26533583805 Delta-E= -0.000000050610 Rises=F Damp=F DIIS: error= 7.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26533583805 IErMin=11 ErrMin= 7.12D-06 ErrMax= 7.12D-06 EMaxC= 1.00D-01 BMatC= 3.96D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-02-0.708D-02 0.124D-02 0.293D-02 0.431D-01 0.251D-01 Coeff-Com: -0.680D-01-0.222D+00-0.205D+00 0.738D+00 0.688D+00 Coeff: 0.355D-02-0.708D-02 0.124D-02 0.293D-02 0.431D-01 0.251D-01 Coeff: -0.680D-01-0.222D+00-0.205D+00 0.738D+00 0.688D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=6.33D-05 DE=-5.06D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26533585023 Delta-E= -0.000000012178 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26533585023 IErMin=12 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 3.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-03-0.184D-02-0.104D-04 0.430D-03 0.566D-02 0.525D-02 Coeff-Com: 0.910D-02-0.230D-01-0.808D-01-0.332D-01 0.165D+00 0.953D+00 Coeff: 0.926D-03-0.184D-02-0.104D-04 0.430D-03 0.566D-02 0.525D-02 Coeff: 0.910D-02-0.230D-01-0.808D-01-0.332D-01 0.165D+00 0.953D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.91D-07 MaxDP=1.74D-05 DE=-1.22D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26533585119 Delta-E= -0.000000000960 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26533585119 IErMin=13 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 3.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.279D-03-0.195D-03-0.176D-03-0.373D-02-0.146D-02 Coeff-Com: 0.129D-01 0.211D-01-0.536D-03-0.115D+00-0.214D-01 0.390D+00 Coeff-Com: 0.719D+00 Coeff: -0.139D-03 0.279D-03-0.195D-03-0.176D-03-0.373D-02-0.146D-02 Coeff: 0.129D-01 0.211D-01-0.536D-03-0.115D+00-0.214D-01 0.390D+00 Coeff: 0.719D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=1.87D-06 DE=-9.60D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26533585122 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26533585122 IErMin=14 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 5.27D-12 BMatP= 2.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.398D-03-0.900D-04-0.131D-03-0.227D-02-0.126D-02 Coeff-Com: 0.376D-02 0.124D-01 0.132D-01-0.451D-01-0.345D-01 0.185D-01 Coeff-Com: 0.309D+00 0.726D+00 Coeff: -0.199D-03 0.398D-03-0.900D-04-0.131D-03-0.227D-02-0.126D-02 Coeff: 0.376D-02 0.124D-01 0.132D-01-0.451D-01-0.345D-01 0.185D-01 Coeff: 0.309D+00 0.726D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.32D-08 MaxDP=9.79D-07 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26533585127 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 8.91D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26533585127 IErMin=15 ErrMin= 8.91D-08 ErrMax= 8.91D-08 EMaxC= 1.00D-01 BMatC= 5.85D-13 BMatP= 5.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-04 0.161D-03-0.544D-05-0.530D-04-0.491D-03-0.389D-03 Coeff-Com: -0.150D-03 0.252D-02 0.600D-02-0.288D-02-0.118D-01-0.529D-01 Coeff-Com: 0.116D-01 0.265D+00 0.783D+00 Coeff: -0.809D-04 0.161D-03-0.544D-05-0.530D-04-0.491D-03-0.389D-03 Coeff: -0.150D-03 0.252D-02 0.600D-02-0.288D-02-0.118D-01-0.529D-01 Coeff: 0.116D-01 0.265D+00 0.783D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=4.48D-07 DE=-5.55D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26533585125 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.26533585127 IErMin=16 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D-01 BMatC= 3.20D-14 BMatP= 5.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-04-0.434D-04 0.102D-04 0.198D-04 0.245D-03 0.116D-03 Coeff-Com: -0.282D-03-0.136D-02-0.164D-02 0.404D-02 0.451D-02 0.142D-02 Coeff-Com: -0.354D-01-0.969D-01 0.127D-01 0.111D+01 Coeff: 0.217D-04-0.434D-04 0.102D-04 0.198D-04 0.245D-03 0.116D-03 Coeff: -0.282D-03-0.136D-02-0.164D-02 0.404D-02 0.451D-02 0.142D-02 Coeff: -0.354D-01-0.969D-01 0.127D-01 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.38D-07 DE= 1.82D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26533585125 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.67D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -3868.26533585127 IErMin=17 ErrMin= 2.67D-09 ErrMax= 2.67D-09 EMaxC= 1.00D-01 BMatC= 3.08D-15 BMatP= 3.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.92D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: -0.295D-07 0.140D-05 0.917D-06 0.260D-05-0.279D-05 0.124D-04 Coeff-Com: -0.104D-03-0.225D-03 0.362D-04 0.986D-03 0.269D-02-0.370D-02 Coeff-Com: -0.278D-01-0.318D-01 0.221D+00 0.839D+00 Coeff: -0.295D-07 0.140D-05 0.917D-06 0.260D-05-0.279D-05 0.124D-04 Coeff: -0.104D-03-0.225D-03 0.362D-04 0.986D-03 0.269D-02-0.370D-02 Coeff: -0.278D-01-0.318D-01 0.221D+00 0.839D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.79D-09 MaxDP=2.38D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26533585 A.U. after 17 cycles Convg = 0.1788D-08 -V/T = 2.0037 KE= 3.854161803036D+03 PE=-1.168027151849D+04 EE= 2.729313014569D+03 Leave Link 502 at Sat Feb 6 19:50:36 2010, MaxMem= 33554432 cpu: 25.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:50:36 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:50:36 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:50:42 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.96788774D-01 6.49990161D-01-1.00781912D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.010275885 -0.003382974 -0.000375424 2 17 -0.004121077 0.001704220 -0.000019132 3 17 0.002911647 0.002503312 0.000596245 4 17 0.000154109 -0.003322951 -0.000946032 5 6 -0.002901648 -0.000057945 0.000328165 6 6 -0.009359257 -0.002460864 0.002164772 7 17 0.001581052 -0.000040879 0.000980903 8 1 0.001350666 0.000816116 -0.000534350 9 1 -0.000883304 0.000799343 -0.001607453 10 17 0.000991928 0.003442623 -0.000587695 ------------------------------------------------------------------- Cartesian Forces: Max 0.010275885 RMS 0.003132729 Leave Link 716 at Sat Feb 6 19:50:42 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005714400 RMS 0.002258281 Search for a local minimum. Step number 37 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22583D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 35 37 36 DE= 6.12D-04 DEPred=-8.94D-04 R=-6.84D-01 Trust test=-6.84D-01 RLast= 6.11D-01 DXMaxT set to 9.65D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.57281. Iteration 1 RMS(Cart)= 0.05721815 RMS(Int)= 0.00528492 Iteration 2 RMS(Cart)= 0.00965470 RMS(Int)= 0.00233488 Iteration 3 RMS(Cart)= 0.00009070 RMS(Int)= 0.00233332 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00233332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39034 -0.00152 -0.00304 0.00000 -0.00304 4.38730 R2 4.28113 -0.00307 0.01022 0.00000 0.01022 4.29135 R3 4.21278 0.00105 0.00773 0.00000 0.00773 4.22051 R4 3.52023 0.00018 -0.00090 0.00000 -0.00074 3.51949 R5 3.62568 0.00198 0.00102 0.00000 0.00142 3.62710 R6 2.68280 0.00012 0.00039 0.00000 -0.00036 2.68244 R7 3.44297 0.00180 0.00849 0.00000 0.00849 3.45146 R8 2.04759 -0.00136 -0.00122 0.00000 -0.00122 2.04637 R9 2.03962 0.00171 -0.00082 0.00000 -0.00082 2.03880 R10 3.44681 0.00262 0.00340 0.00000 0.00340 3.45021 A1 1.70538 0.00187 -0.05131 0.00000 -0.05697 1.64840 A2 1.60190 -0.00212 0.01450 0.00000 0.01946 1.62136 A3 1.94577 -0.00042 0.07892 0.00000 0.07662 2.02239 A4 2.70441 -0.00011 0.08423 0.00000 0.08662 2.79103 A5 1.70863 -0.00280 -0.02446 0.00000 -0.02643 1.68220 A6 1.61126 -0.00454 -0.04044 0.00000 -0.04485 1.56641 A7 1.89410 0.00459 -0.01350 0.00000 -0.01158 1.88251 A8 1.61379 0.00571 0.01852 0.00000 0.02258 1.63637 A9 2.08671 0.00050 0.00289 0.00000 0.00264 2.08935 A10 1.88951 -0.00101 0.01348 0.00000 0.01336 1.90287 A11 2.12911 0.00211 0.01798 0.00000 0.02216 2.15127 A12 2.09218 -0.00263 -0.01945 0.00000 -0.02386 2.06832 A13 1.92988 0.00020 -0.00859 0.00000 -0.00849 1.92139 A14 1.92805 0.00012 0.00430 0.00000 0.00490 1.93295 A15 2.20285 0.00227 0.00096 0.00000 0.00033 2.20318 A16 2.03238 0.00187 0.00450 0.00000 0.00452 2.03690 A17 2.13331 -0.00142 -0.00043 0.00000 -0.00044 2.13287 A18 1.91403 -0.00143 -0.00544 0.00000 -0.00544 1.90859 D1 0.99605 0.00025 0.06723 0.00000 0.07197 1.06802 D2 -1.23404 0.00051 0.06378 0.00000 0.06880 -1.16525 D3 2.76838 0.00100 0.01238 0.00000 0.01188 2.78025 D4 0.53828 0.00126 0.00893 0.00000 0.00870 0.54698 D5 -0.74266 0.00077 0.02357 0.00000 0.02288 -0.71977 D6 -2.97275 0.00103 0.02011 0.00000 0.01970 -2.95304 D7 -2.19147 0.00478 0.20923 0.00000 0.20562 -1.98585 D8 1.71920 0.00424 0.21154 0.00000 0.20789 1.92708 D9 -0.20502 -0.00123 0.00345 0.00000 0.00537 -0.19965 D10 -2.57754 -0.00177 0.00576 0.00000 0.00764 -2.56990 D11 2.35459 -0.00253 0.03686 0.00000 0.03875 2.39334 D12 -0.01793 -0.00308 0.03916 0.00000 0.04102 0.02309 D13 -2.53202 -0.00002 0.00486 0.00000 0.00482 -2.52721 D14 -0.10108 -0.00199 0.00080 0.00000 0.00077 -0.10031 D15 0.02980 -0.00062 -0.01798 0.00000 -0.01851 0.01129 D16 2.46074 -0.00259 -0.02204 0.00000 -0.02256 2.43818 Item Value Threshold Converged? Maximum Force 0.005714 0.000450 NO RMS Force 0.002258 0.000300 NO Maximum Displacement 0.180741 0.001800 NO RMS Displacement 0.065127 0.001200 NO Predicted change in Energy=-6.776978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:50:42 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.980018 0.352353 -0.160564 2 17 0 -1.014966 -1.542381 1.180651 3 17 0 -3.205623 0.292540 -0.607816 4 17 0 1.109420 -0.034521 -0.848059 5 6 0 -0.993034 1.984034 0.737277 6 6 0 -0.937225 2.204052 -0.663942 7 17 0 0.374965 2.403603 1.872353 8 1 0 -1.944109 2.101965 1.241467 9 1 0 -1.858555 2.490273 -1.146879 10 17 0 0.457703 3.074716 -1.457391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.321658 0.000000 3 Cl 2.270887 3.371131 0.000000 4 Cl 2.233399 3.301865 4.334083 0.000000 5 C 1.862436 3.554246 3.092891 3.317855 0.000000 6 C 1.919377 4.176640 2.966927 3.038728 1.419484 7 Cl 3.190040 4.240419 4.840294 3.726193 1.826433 8 H 2.440553 3.761418 2.878417 4.272555 1.082894 9 H 2.513035 4.731948 2.633479 3.908036 2.134349 10 Cl 3.340667 5.517753 4.677845 3.234714 2.847945 6 7 8 9 10 6 C 0.000000 7 Cl 2.862596 0.000000 8 H 2.157502 2.422212 0.000000 9 H 1.078888 3.756579 2.421218 0.000000 10 Cl 1.825771 3.397710 3.741494 2.408950 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8301250 0.5382306 0.4949240 Leave Link 202 at Sat Feb 6 19:50:42 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1225.6206319429 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:50:42 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:50:42 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:50:43 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47230195012 Leave Link 401 at Sat Feb 6 19:50:44 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26329931518 DIIS: error= 5.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26329931518 IErMin= 1 ErrMin= 5.80D-03 ErrMax= 5.80D-03 EMaxC= 1.00D-01 BMatC= 7.44D-03 BMatP= 7.44D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 GapD= 0.099 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.31D-03 MaxDP=2.04D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26468687661 Delta-E= -0.001387561431 Rises=F Damp=T DIIS: error= 2.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26468687661 IErMin= 2 ErrMin= 2.88D-03 ErrMax= 2.88D-03 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 7.44D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 Coeff-Com: -0.997D+00 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.968D+00 0.197D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.88D-04 MaxDP=1.12D-02 DE=-1.39D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26584363108 Delta-E= -0.001156754466 Rises=F Damp=F DIIS: error= 3.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.26584363108 IErMin= 2 ErrMin= 2.88D-03 ErrMax= 3.53D-03 EMaxC= 1.00D-01 BMatC= 6.03D-04 BMatP= 1.90D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: -0.799D+00 0.159D+01 0.210D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.771D+00 0.153D+01 0.237D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=3.83D-03 DE=-1.16D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26611106291 Delta-E= -0.000267431831 Rises=F Damp=F DIIS: error= 2.35D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26611106291 IErMin= 4 ErrMin= 2.35D-03 ErrMax= 2.35D-03 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 6.03D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02 Coeff-Com: -0.501D+00 0.993D+00 0.249D+00 0.260D+00 Coeff-En: 0.000D+00 0.000D+00 0.308D+00 0.692D+00 Coeff: -0.490D+00 0.969D+00 0.250D+00 0.270D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.86D-03 DE=-2.67D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26625546262 Delta-E= -0.000144399711 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26625546262 IErMin= 5 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 2.47D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 EnCoef did 6 forward-backward iterations Coeff-Com: 0.339D-01-0.681D-01 0.533D-02 0.106D+00 0.922D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.311D-02 0.997D+00 Coeff: 0.338D-01-0.680D-01 0.531D-02 0.106D+00 0.923D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=5.16D-04 DE=-1.44D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26625930676 Delta-E= -0.000003844139 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26625930676 IErMin= 6 ErrMin= 4.95D-05 ErrMax= 4.95D-05 EMaxC= 1.00D-01 BMatC= 4.98D-07 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-01-0.147D+00-0.235D-01 0.391D-01 0.550D+00 0.508D+00 Coeff: 0.741D-01-0.147D+00-0.235D-01 0.391D-01 0.550D+00 0.508D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=2.11D-04 DE=-3.84D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26626030773 Delta-E= -0.000001000972 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26626030773 IErMin= 7 ErrMin= 3.91D-05 ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 4.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-01-0.452D-01-0.813D-02-0.581D-02 0.259D-01 0.179D+00 Coeff-Com: 0.832D+00 Coeff: 0.228D-01-0.452D-01-0.813D-02-0.581D-02 0.259D-01 0.179D+00 Coeff: 0.832D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.06D-04 DE=-1.00D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26626064809 Delta-E= -0.000000340361 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26626064809 IErMin= 8 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 5.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.355D-01 0.506D-02-0.220D-01-0.246D+00-0.110D+00 Coeff-Com: 0.563D+00 0.793D+00 Coeff: -0.178D-01 0.355D-01 0.506D-02-0.220D-01-0.246D+00-0.110D+00 Coeff: 0.563D+00 0.793D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=2.06D-04 DE=-3.40D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26626085800 Delta-E= -0.000000209908 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26626085800 IErMin= 9 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-02 0.175D-01 0.243D-02-0.219D-02-0.544D-01-0.523D-01 Coeff-Com: -0.851D-01 0.123D+00 0.106D+01 Coeff: -0.880D-02 0.175D-01 0.243D-02-0.219D-02-0.544D-01-0.523D-01 Coeff: -0.851D-01 0.123D+00 0.106D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=1.18D-04 DE=-2.10D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26626091054 Delta-E= -0.000000052541 Rises=F Damp=F DIIS: error= 6.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26626091054 IErMin=10 ErrMin= 6.19D-06 ErrMax= 6.19D-06 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03-0.980D-03 0.434D-03 0.412D-02 0.398D-01 0.260D-02 Coeff-Com: -0.202D+00-0.149D+00 0.541D+00 0.763D+00 Coeff: 0.471D-03-0.980D-03 0.434D-03 0.412D-02 0.398D-01 0.260D-02 Coeff: -0.202D+00-0.149D+00 0.541D+00 0.763D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=5.57D-05 DE=-5.25D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26626092266 Delta-E= -0.000000012112 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26626092266 IErMin=11 ErrMin= 4.36D-06 ErrMax= 4.36D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.596D-02 0.818D-04 0.223D-02 0.378D-01 0.161D-01 Coeff-Com: -0.736D-01-0.116D+00-0.960D-01 0.428D+00 0.804D+00 Coeff: 0.299D-02-0.596D-02 0.818D-04 0.223D-02 0.378D-01 0.161D-01 Coeff: -0.736D-01-0.116D+00-0.960D-01 0.428D+00 0.804D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.98D-05 DE=-1.21D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26626092564 Delta-E= -0.000000002990 Rises=F Damp=F DIIS: error= 7.57D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26626092564 IErMin=12 ErrMin= 7.57D-07 ErrMax= 7.57D-07 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-03-0.153D-02-0.487D-04 0.154D-03 0.421D-02 0.317D-02 Coeff-Com: 0.112D-01-0.116D-01-0.101D+00 0.449D-03 0.235D+00 0.859D+00 Coeff: 0.767D-03-0.153D-02-0.487D-04 0.154D-03 0.421D-02 0.317D-02 Coeff: 0.112D-01-0.116D-01-0.101D+00 0.449D-03 0.235D+00 0.859D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=6.00D-06 DE=-2.99D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26626092579 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26626092579 IErMin=13 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 4.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.389D-03-0.986D-04-0.118D-03-0.373D-02-0.877D-03 Coeff-Com: 0.128D-01 0.107D-01-0.137D-01-0.596D-01-0.322D-01 0.227D+00 Coeff-Com: 0.860D+00 Coeff: -0.194D-03 0.389D-03-0.986D-04-0.118D-03-0.373D-02-0.877D-03 Coeff: 0.128D-01 0.107D-01-0.137D-01-0.596D-01-0.322D-01 0.227D+00 Coeff: 0.860D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.12D-06 DE=-1.47D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26626092580 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26626092580 IErMin=14 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.359D-03-0.204D-04-0.126D-03-0.215D-02-0.708D-03 Coeff-Com: 0.468D-02 0.627D-02 0.425D-02-0.263D-01-0.366D-01 0.122D-01 Coeff-Com: 0.340D+00 0.698D+00 Coeff: -0.180D-03 0.359D-03-0.204D-04-0.126D-03-0.215D-02-0.708D-03 Coeff: 0.468D-02 0.627D-02 0.425D-02-0.263D-01-0.366D-01 0.122D-01 Coeff: 0.340D+00 0.698D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=3.66D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26626092580 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 6.22D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26626092580 IErMin=15 ErrMin= 6.22D-08 ErrMax= 6.22D-08 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-04 0.995D-04 0.135D-04-0.483D-04-0.303D-03-0.133D-03 Coeff-Com: -0.273D-04 0.105D-02 0.380D-02-0.163D-02-0.107D-01-0.353D-01 Coeff-Com: -0.345D-02 0.302D+00 0.744D+00 Coeff: -0.500D-04 0.995D-04 0.135D-04-0.483D-04-0.303D-03-0.133D-03 Coeff: -0.273D-04 0.105D-02 0.380D-02-0.163D-02-0.107D-01-0.353D-01 Coeff: -0.345D-02 0.302D+00 0.744D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.64D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26626092583 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26626092583 IErMin=16 ErrMin= 3.70D-08 ErrMax= 3.70D-08 EMaxC= 1.00D-01 BMatC= 7.32D-14 BMatP= 2.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04-0.390D-04 0.139D-05 0.208D-04 0.247D-03 0.774D-04 Coeff-Com: -0.512D-03-0.788D-03-0.620D-03 0.320D-02 0.535D-02-0.415D-02 Coeff-Com: -0.493D-01-0.829D-01 0.111D+00 0.102D+01 Coeff: 0.195D-04-0.390D-04 0.139D-05 0.208D-04 0.247D-03 0.774D-04 Coeff: -0.512D-03-0.788D-03-0.620D-03 0.320D-02 0.535D-02-0.415D-02 Coeff: -0.493D-01-0.829D-01 0.111D+00 0.102D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=8.41D-08 DE=-2.64D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26626093 A.U. after 16 cycles Convg = 0.6069D-08 -V/T = 2.0037 KE= 3.854159115261D+03 PE=-1.167440662465D+04 EE= 2.726360616518D+03 Leave Link 502 at Sat Feb 6 19:51:08 2010, MaxMem= 33554432 cpu: 24.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:51:09 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:51:09 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:51:14 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.94275596D-01 6.57808463D-01-6.27691523D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004657832 -0.003188481 -0.001061761 2 17 -0.001475755 0.002333875 0.000311840 3 17 0.002309570 0.001462470 -0.000032827 4 17 -0.000816394 -0.001650079 -0.000285037 5 6 -0.004458713 0.000440467 0.000480748 6 6 -0.003463530 -0.001095955 0.002626443 7 17 0.001008577 -0.000134408 -0.001096362 8 1 0.001238980 -0.000573900 0.000640449 9 1 -0.000795518 0.000154651 -0.001045308 10 17 0.001794950 0.002251359 -0.000538185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004657832 RMS 0.001887660 Leave Link 716 at Sat Feb 6 19:51:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003551914 RMS 0.001419676 Search for a local minimum. Step number 38 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14197D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 37 36 38 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.01935 0.02516 0.03036 0.03966 Eigenvalues --- 0.04093 0.05096 0.05272 0.07469 0.08237 Eigenvalues --- 0.09321 0.10352 0.12390 0.12577 0.13819 Eigenvalues --- 0.16936 0.19584 0.20864 0.25304 0.29238 Eigenvalues --- 0.30596 0.37243 0.37938 0.389401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35088023D-03 EMin= 5.16502392D-03 Quartic linear search produced a step of 0.00457. Iteration 1 RMS(Cart)= 0.06170120 RMS(Int)= 0.00215838 Iteration 2 RMS(Cart)= 0.00197728 RMS(Int)= 0.00064378 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00064376 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38730 -0.00170 0.00001 -0.02761 -0.02760 4.35970 R2 4.29135 -0.00230 -0.00003 -0.00322 -0.00325 4.28810 R3 4.22051 -0.00039 -0.00003 -0.03636 -0.03638 4.18413 R4 3.51949 -0.00024 0.00000 0.00534 0.00526 3.52476 R5 3.62710 0.00159 0.00000 0.00978 0.00984 3.63693 R6 2.68244 -0.00084 0.00000 0.01295 0.01297 2.69541 R7 3.45146 0.00004 -0.00003 -0.00638 -0.00641 3.44505 R8 2.04637 -0.00085 0.00000 0.00058 0.00058 2.04696 R9 2.03880 0.00119 0.00000 0.00213 0.00213 2.04093 R10 3.45021 0.00268 -0.00001 0.01149 0.01148 3.46168 A1 1.64840 0.00174 0.00015 0.00945 0.00811 1.65651 A2 1.62136 -0.00041 -0.00003 0.02759 0.03048 1.65184 A3 2.02239 -0.00315 -0.00028 -0.06928 -0.06906 1.95332 A4 2.79103 -0.00355 -0.00028 -0.06694 -0.06675 2.72428 A5 1.68220 -0.00146 0.00007 -0.01973 -0.02007 1.66213 A6 1.56641 -0.00174 0.00012 -0.00897 -0.00968 1.55672 A7 1.88251 0.00287 0.00005 0.06879 0.06961 1.95213 A8 1.63637 0.00271 -0.00004 0.02526 0.02683 1.66320 A9 2.08935 -0.00059 -0.00001 -0.01087 -0.01097 2.07837 A10 1.90287 -0.00042 -0.00005 -0.01938 -0.01946 1.88341 A11 2.15127 -0.00062 -0.00004 -0.01847 -0.01810 2.13317 A12 2.06832 -0.00001 0.00005 0.02482 0.02426 2.09258 A13 1.92139 0.00063 0.00003 0.01187 0.01165 1.93303 A14 1.93295 0.00006 -0.00001 -0.00194 -0.00194 1.93101 A15 2.20318 0.00089 -0.00001 -0.00566 -0.00576 2.19742 A16 2.03690 0.00023 -0.00002 0.02169 0.02167 2.05858 A17 2.13287 -0.00014 0.00000 -0.01969 -0.01973 2.11314 A18 1.90859 -0.00043 0.00002 0.00606 0.00612 1.91471 D1 1.06802 0.00070 -0.00021 0.02376 0.02352 1.09154 D2 -1.16525 0.00073 -0.00019 0.03537 0.03508 -1.13016 D3 2.78025 0.00136 -0.00004 0.01181 0.01197 2.79222 D4 0.54698 0.00138 -0.00003 0.02342 0.02354 0.57052 D5 -0.71977 0.00094 -0.00008 -0.01798 -0.01768 -0.73745 D6 -2.95304 0.00096 -0.00007 -0.00637 -0.00611 -2.95915 D7 -1.98585 0.00144 -0.00073 -0.00717 -0.00872 -1.99457 D8 1.92708 0.00099 -0.00074 -0.00792 -0.00945 1.91764 D9 -0.19965 -0.00035 0.00000 -0.04395 -0.04365 -0.24330 D10 -2.56990 -0.00080 -0.00001 -0.04469 -0.04437 -2.61427 D11 2.39334 -0.00159 -0.00012 -0.09791 -0.09753 2.29580 D12 0.02309 -0.00203 -0.00013 -0.09866 -0.09826 -0.07517 D13 -2.52721 -0.00036 -0.00002 -0.02172 -0.02174 -2.54895 D14 -0.10031 -0.00103 0.00000 -0.00617 -0.00625 -0.10656 D15 0.01129 -0.00012 0.00006 0.01803 0.01813 0.02941 D16 2.43818 -0.00080 0.00007 0.03358 0.03362 2.47180 Item Value Threshold Converged? Maximum Force 0.003552 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.202155 0.001800 NO RMS Displacement 0.061112 0.001200 NO Predicted change in Energy=-7.024952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:51:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.958566 0.351214 -0.173676 2 17 0 -1.000576 -1.450990 1.266044 3 17 0 -3.182687 0.295146 -0.620062 4 17 0 1.065444 -0.090720 -0.955034 5 6 0 -1.009756 1.975302 0.742169 6 6 0 -0.935055 2.212582 -0.662319 7 17 0 0.355903 2.398103 1.873407 8 1 0 -1.963844 2.040989 1.250823 9 1 0 -1.844275 2.481978 -1.179210 10 17 0 0.481971 3.113029 -1.395044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307054 0.000000 3 Cl 2.269166 3.371645 0.000000 4 Cl 2.214146 3.324448 4.278751 0.000000 5 C 1.865222 3.466122 3.065978 3.384582 0.000000 6 C 1.924582 4.140608 2.954690 3.064780 1.426348 7 Cl 3.179328 4.126068 4.812632 3.833766 1.823042 8 H 2.427987 3.622435 2.834388 4.311215 1.083202 9 H 2.517089 4.707370 2.624162 3.890436 2.155190 10 Cl 3.345820 5.487222 4.687300 3.286040 2.843827 6 7 8 9 10 6 C 0.000000 7 Cl 2.851472 0.000000 8 H 2.178982 2.428243 0.000000 9 H 1.080015 3.763813 2.472616 0.000000 10 Cl 1.831844 3.348101 3.759241 2.419965 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8254450 0.5381243 0.5038594 Leave Link 202 at Sat Feb 6 19:51:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1227.8517164857 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:51:14 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82926 NUsed= 87451 NTot= 87483 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:51:15 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:51:15 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46910027172 Leave Link 401 at Sat Feb 6 19:51:16 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87348 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113867. IEnd= 147274 IEndB= 147274 NGot= 33554432 MDV= 10409052 LenX= 10409052 LenY= 10395155 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26403644704 DIIS: error= 4.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26403644704 IErMin= 1 ErrMin= 4.72D-03 ErrMax= 4.72D-03 EMaxC= 1.00D-01 BMatC= 6.27D-03 BMatP= 6.27D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 GapD= 0.099 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.23D-03 MaxDP=1.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26540833474 Delta-E= -0.001371887698 Rises=F Damp=T DIIS: error= 2.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26540833474 IErMin= 2 ErrMin= 2.35D-03 ErrMax= 2.35D-03 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 6.27D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02 Coeff-Com: -0.977D+00 0.198D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.954D+00 0.195D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.81D-04 MaxDP=7.15D-03 DE=-1.37D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26608552366 Delta-E= -0.000677188928 Rises=F Damp=F DIIS: error= 5.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.26608552366 IErMin= 2 ErrMin= 2.35D-03 ErrMax= 5.84D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.84D-02 Coeff-Com: -0.821D+00 0.164D+01 0.183D+00 Coeff-En: 0.000D+00 0.390D-01 0.961D+00 Coeff: -0.774D+00 0.154D+01 0.229D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.65D-04 MaxDP=6.46D-03 DE=-6.77D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26671899004 Delta-E= -0.000633466374 Rises=F Damp=F DIIS: error= 3.51D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26671899004 IErMin= 2 ErrMin= 2.35D-03 ErrMax= 3.51D-03 EMaxC= 1.00D-01 BMatC= 4.78D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 Coeff-Com: -0.525D+00 0.104D+01 0.230D+00 0.256D+00 Coeff-En: 0.000D+00 0.000D+00 0.299D+00 0.701D+00 Coeff: -0.507D+00 0.100D+01 0.232D+00 0.272D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=2.80D-03 DE=-6.33D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26699054861 Delta-E= -0.000271558576 Rises=F Damp=F DIIS: error= 5.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26699054861 IErMin= 5 ErrMin= 5.03D-04 ErrMax= 5.03D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 4.78D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 Coeff-Com: -0.235D-01 0.447D-01 0.319D-01 0.159D+00 0.787D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.622D-01 0.938D+00 Coeff: -0.233D-01 0.445D-01 0.317D-01 0.159D+00 0.788D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=4.54D-04 DE=-2.72D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26699954928 Delta-E= -0.000009000664 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26699954928 IErMin= 6 ErrMin= 7.24D-05 ErrMax= 7.24D-05 EMaxC= 1.00D-01 BMatC= 7.43D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-01-0.910D-01-0.486D-02 0.549D-01 0.448D+00 0.547D+00 Coeff: 0.455D-01-0.910D-01-0.486D-02 0.549D-01 0.448D+00 0.547D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=2.29D-04 DE=-9.00D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26700068329 Delta-E= -0.000001134010 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26700068329 IErMin= 7 ErrMin= 3.14D-05 ErrMax= 3.14D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 7.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-01-0.489D-01-0.542D-02-0.452D-02 0.776D-01 0.222D+00 Coeff-Com: 0.734D+00 Coeff: 0.246D-01-0.489D-01-0.542D-02-0.452D-02 0.776D-01 0.222D+00 Coeff: 0.734D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=8.73D-06 MaxDP=1.04D-04 DE=-1.13D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26700099318 Delta-E= -0.000000309887 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26700099318 IErMin= 8 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.119D-01-0.785D-03-0.117D-01-0.908D-01-0.855D-01 Coeff-Com: 0.185D+00 0.998D+00 Coeff: -0.592D-02 0.119D-01-0.785D-03-0.117D-01-0.908D-01-0.855D-01 Coeff: 0.185D+00 0.998D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=1.14D-04 DE=-3.10D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26700115180 Delta-E= -0.000000158627 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26700115180 IErMin= 9 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.273D-01 0.150D-02-0.377D-03-0.717D-01-0.135D+00 Coeff-Com: -0.227D+00 0.449D+00 0.970D+00 Coeff: -0.137D-01 0.273D-01 0.150D-02-0.377D-03-0.717D-01-0.135D+00 Coeff: -0.227D+00 0.449D+00 0.970D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.00D-04 DE=-1.59D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26700122168 Delta-E= -0.000000069880 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26700122168 IErMin=10 ErrMin= 5.93D-06 ErrMax= 5.93D-06 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.670D-02 0.139D-02 0.215D-02-0.126D-02-0.255D-01 Coeff-Com: -0.105D+00-0.106D+00 0.313D+00 0.918D+00 Coeff: -0.339D-02 0.670D-02 0.139D-02 0.215D-02-0.126D-02-0.255D-01 Coeff: -0.105D+00-0.106D+00 0.313D+00 0.918D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=4.49D-05 DE=-6.99D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26700123279 Delta-E= -0.000000011105 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26700123279 IErMin=11 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 7.27D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-02-0.318D-02 0.594D-03 0.124D-02 0.185D-01 0.190D-01 Coeff-Com: -0.206D-02-0.177D+00-0.673D-01 0.531D+00 0.678D+00 Coeff: 0.159D-02-0.318D-02 0.594D-03 0.124D-02 0.185D-01 0.190D-01 Coeff: -0.206D-02-0.177D+00-0.673D-01 0.531D+00 0.678D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=9.97D-07 MaxDP=1.76D-05 DE=-1.11D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26700123463 Delta-E= -0.000000001843 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26700123463 IErMin=12 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 8.01D-11 BMatP= 7.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.245D-02 0.256D-04 0.405D-03 0.896D-02 0.124D-01 Coeff-Com: 0.134D-01-0.667D-01-0.763D-01 0.115D+00 0.308D+00 0.686D+00 Coeff: 0.123D-02-0.245D-02 0.256D-04 0.405D-03 0.896D-02 0.124D-01 Coeff: 0.134D-01-0.667D-01-0.763D-01 0.115D+00 0.308D+00 0.686D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=5.04D-06 DE=-1.84D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26700123483 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26700123483 IErMin=13 ErrMin= 5.62D-07 ErrMax= 5.62D-07 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 8.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.285D-03-0.137D-03-0.137D-04-0.238D-03 0.945D-03 Coeff-Com: 0.522D-02 0.920D-02-0.168D-01-0.576D-01-0.207D-01 0.250D+00 Coeff-Com: 0.830D+00 Coeff: 0.144D-03-0.285D-03-0.137D-03-0.137D-04-0.238D-03 0.945D-03 Coeff: 0.522D-02 0.920D-02-0.168D-01-0.576D-01-0.207D-01 0.250D+00 Coeff: 0.830D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.80D-06 DE=-2.04D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26700123488 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26700123488 IErMin=14 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 3.63D-12 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03 0.487D-03-0.420D-04-0.106D-03-0.216D-02-0.259D-02 Coeff-Com: -0.910D-03 0.194D-01 0.122D-01-0.514D-01-0.853D-01-0.636D-01 Coeff-Com: 0.331D+00 0.843D+00 Coeff: -0.244D-03 0.487D-03-0.420D-04-0.106D-03-0.216D-02-0.259D-02 Coeff: -0.910D-03 0.194D-01 0.122D-01-0.514D-01-0.853D-01-0.636D-01 Coeff: 0.331D+00 0.843D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=8.83D-08 MaxDP=1.55D-06 DE=-4.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26700123489 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26700123489 IErMin=15 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 3.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.238D-03 0.450D-04-0.332D-04-0.558D-03-0.112D-02 Coeff-Com: -0.173D-02 0.257D-02 0.939D-02 0.784D-03-0.208D-01-0.940D-01 Coeff-Com: -0.140D+00 0.265D+00 0.981D+00 Coeff: -0.120D-03 0.238D-03 0.450D-04-0.332D-04-0.558D-03-0.112D-02 Coeff: -0.173D-02 0.257D-02 0.939D-02 0.784D-03-0.208D-01-0.940D-01 Coeff: -0.140D+00 0.265D+00 0.981D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=1.09D-06 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26700123488 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.82D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.26700123489 IErMin=16 ErrMin= 9.82D-08 ErrMax= 9.82D-08 EMaxC= 1.00D-01 BMatC= 5.34D-13 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-04-0.109D-03 0.961D-05 0.483D-04 0.539D-03 0.591D-03 Coeff-Com: 0.256D-03-0.523D-02-0.225D-02 0.138D-01 0.219D-01 0.692D-02 Coeff-Com: -0.106D+00-0.200D+00 0.102D+00 0.117D+01 Coeff: 0.544D-04-0.109D-03 0.961D-05 0.483D-04 0.539D-03 0.591D-03 Coeff: 0.256D-03-0.523D-02-0.225D-02 0.138D-01 0.219D-01 0.692D-02 Coeff: -0.106D+00-0.200D+00 0.102D+00 0.117D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=5.97D-07 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26700123491 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.26700123491 IErMin=17 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 3.11D-14 BMatP= 5.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-04-0.969D-04-0.551D-05 0.241D-04 0.349D-03 0.480D-03 Coeff-Com: 0.442D-03-0.273D-02-0.296D-02 0.571D-02 0.136D-01 0.228D-01 Coeff-Com: -0.150D-01-0.131D+00-0.165D+00 0.432D+00 0.842D+00 Coeff: 0.486D-04-0.969D-04-0.551D-05 0.241D-04 0.349D-03 0.480D-03 Coeff: 0.442D-03-0.273D-02-0.296D-02 0.571D-02 0.136D-01 0.228D-01 Coeff: -0.150D-01-0.131D+00-0.165D+00 0.432D+00 0.842D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.11D-07 DE=-2.91D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.26700123489 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -3868.26700123491 IErMin=18 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 1.96D-14 BMatP= 3.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-05-0.648D-05-0.378D-05-0.718D-05-0.166D-04 0.812D-05 Coeff-Com: 0.676D-04 0.391D-03-0.448D-03-0.148D-02-0.523D-03 0.686D-02 Coeff-Com: 0.212D-01 0.404D-02-0.895D-01-0.139D+00 0.303D+00 0.895D+00 Coeff: 0.328D-05-0.648D-05-0.378D-05-0.718D-05-0.166D-04 0.812D-05 Coeff: 0.676D-04 0.391D-03-0.448D-03-0.148D-02-0.523D-03 0.686D-02 Coeff: 0.212D-01 0.404D-02-0.895D-01-0.139D+00 0.303D+00 0.895D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=7.86D-08 DE= 2.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26700123 A.U. after 18 cycles Convg = 0.5628D-08 -V/T = 2.0037 KE= 3.854157787361D+03 PE=-1.167885199553D+04 EE= 2.728575490445D+03 Leave Link 502 at Sat Feb 6 19:51:44 2010, MaxMem= 33554432 cpu: 27.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:51:44 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:51:44 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:51:50 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.90308812D-01 5.85643669D-01-6.58982798D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000231477 0.001039198 -0.002574061 2 17 -0.000762246 0.000274967 0.001303146 3 17 0.001245180 0.000645433 -0.000018116 4 17 0.003011915 -0.001138681 -0.000658910 5 6 -0.004215281 -0.000405892 -0.004017840 6 6 -0.002443465 -0.003574571 0.005995436 7 17 0.001438196 -0.000053823 0.000086667 8 1 0.001541169 0.001489330 -0.000156570 9 1 -0.000057435 0.000819389 0.000542205 10 17 0.000473444 0.000904649 -0.000501958 ------------------------------------------------------------------- Cartesian Forces: Max 0.005995436 RMS 0.002005105 Leave Link 716 at Sat Feb 6 19:51:50 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004972817 RMS 0.001293590 Search for a local minimum. Step number 39 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12936D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 37 36 38 39 DE= -7.40D-04 DEPred=-7.02D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.6225D+00 6.6639D-01 Trust test= 1.05D+00 RLast= 2.22D-01 DXMaxT set to 9.65D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00681 0.01875 0.02498 0.03034 0.03667 Eigenvalues --- 0.04108 0.05140 0.05260 0.07538 0.08288 Eigenvalues --- 0.09316 0.10337 0.12319 0.13169 0.14539 Eigenvalues --- 0.16812 0.19707 0.21102 0.24777 0.28131 Eigenvalues --- 0.30692 0.37222 0.38128 0.404351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.92466002D-04 EMin= 6.81014251D-03 Quartic linear search produced a step of 0.06182. Iteration 1 RMS(Cart)= 0.02668071 RMS(Int)= 0.00156042 Iteration 2 RMS(Cart)= 0.00130683 RMS(Int)= 0.00058308 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00058307 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35970 0.00061 -0.00171 0.00323 0.00152 4.36122 R2 4.28810 -0.00123 -0.00020 0.00957 0.00936 4.29747 R3 4.18413 0.00322 -0.00225 0.01036 0.00811 4.19224 R4 3.52476 0.00028 0.00033 0.01437 0.01463 3.53939 R5 3.63693 -0.00097 0.00061 -0.01091 -0.01032 3.62661 R6 2.69541 -0.00497 0.00080 -0.01262 -0.01171 2.68370 R7 3.44505 0.00112 -0.00040 0.00138 0.00099 3.44604 R8 2.04696 -0.00134 0.00004 -0.00182 -0.00179 2.04517 R9 2.04093 0.00000 0.00013 -0.00124 -0.00111 2.03982 R10 3.46168 0.00101 0.00071 0.00496 0.00567 3.46736 A1 1.65651 0.00093 0.00050 -0.00832 -0.00984 1.64667 A2 1.65184 0.00011 0.00188 0.01969 0.02281 1.67464 A3 1.95332 -0.00177 -0.00427 -0.05060 -0.05451 1.89882 A4 2.72428 -0.00317 -0.00413 -0.05403 -0.05813 2.66614 A5 1.66213 -0.00081 -0.00124 -0.01409 -0.01587 1.64626 A6 1.55672 -0.00081 -0.00060 -0.00779 -0.00964 1.54708 A7 1.95213 0.00046 0.00430 0.01040 0.01512 1.96725 A8 1.66320 0.00144 0.00166 0.02005 0.02264 1.68584 A9 2.07837 -0.00150 -0.00068 -0.00784 -0.00861 2.06977 A10 1.88341 0.00159 -0.00120 0.01028 0.00908 1.89249 A11 2.13317 -0.00029 -0.00112 -0.00460 -0.00487 2.12830 A12 2.09258 -0.00010 0.00150 0.00017 0.00075 2.09333 A13 1.93303 0.00012 0.00072 0.00530 0.00603 1.93906 A14 1.93101 0.00119 -0.00012 0.00902 0.00903 1.94004 A15 2.19742 -0.00100 -0.00036 -0.01028 -0.01078 2.18664 A16 2.05858 0.00001 0.00134 -0.00137 -0.00017 2.05840 A17 2.11314 -0.00064 -0.00122 -0.00135 -0.00248 2.11067 A18 1.91471 -0.00016 0.00038 -0.00225 -0.00187 1.91284 D1 1.09154 0.00020 0.00145 0.02683 0.02904 1.12058 D2 -1.13016 -0.00022 0.00217 0.01613 0.01911 -1.11106 D3 2.79222 0.00062 0.00074 0.00456 0.00539 2.79761 D4 0.57052 0.00020 0.00146 -0.00614 -0.00454 0.56597 D5 -0.73745 0.00075 -0.00109 0.02419 0.02300 -0.71445 D6 -2.95915 0.00033 -0.00038 0.01349 0.01307 -2.94609 D7 -1.99457 0.00086 -0.00054 0.05073 0.04909 -1.94548 D8 1.91764 0.00074 -0.00058 0.05509 0.05343 1.97107 D9 -0.24330 0.00007 -0.00270 -0.00936 -0.01151 -0.25480 D10 -2.61427 -0.00006 -0.00274 -0.00500 -0.00717 -2.62144 D11 2.29580 0.00049 -0.00603 0.00723 0.00164 2.29744 D12 -0.07517 0.00036 -0.00607 0.01159 0.00597 -0.06920 D13 -2.54895 0.00032 -0.00134 0.00370 0.00236 -2.54659 D14 -0.10656 -0.00096 -0.00039 -0.00489 -0.00529 -0.11185 D15 0.02941 -0.00022 0.00112 0.00716 0.00820 0.03762 D16 2.47180 -0.00149 0.00208 -0.00142 0.00055 2.47236 Item Value Threshold Converged? Maximum Force 0.004973 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.100327 0.001800 NO RMS Displacement 0.026826 0.001200 NO Predicted change in Energy=-2.974751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:51:50 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.943290 0.346234 -0.202451 2 17 0 -1.016991 -1.397899 1.307109 3 17 0 -3.176401 0.298856 -0.629774 4 17 0 1.085802 -0.105660 -0.977076 5 6 0 -1.014124 1.963303 0.739923 6 6 0 -0.942276 2.210831 -0.656644 7 17 0 0.359468 2.378381 1.865242 8 1 0 -1.966768 2.020481 1.250297 9 1 0 -1.851368 2.487576 -1.168630 10 17 0 0.474508 3.124529 -1.380898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307857 0.000000 3 Cl 2.274122 3.360587 0.000000 4 Cl 2.218438 3.362904 4.295418 0.000000 5 C 1.872965 3.408723 3.053178 3.411507 0.000000 6 C 1.919118 4.109118 2.940695 3.095465 1.420152 7 Cl 3.178388 4.057887 4.801239 3.844059 1.823564 8 H 2.441533 3.548328 2.821678 4.335879 1.082258 9 H 2.518621 4.682135 2.614684 3.922822 2.149050 10 Cl 3.334338 5.468301 4.677365 3.312231 2.839428 6 7 8 9 10 6 C 0.000000 7 Cl 2.842977 0.000000 8 H 2.173072 2.432617 0.000000 9 H 1.079429 3.755542 2.466313 0.000000 10 Cl 1.834847 3.332776 3.755254 2.420840 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8205689 0.5406687 0.5069816 Leave Link 202 at Sat Feb 6 19:51:50 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1227.9956065960 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:51:50 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:51:50 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:51:50 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47154883904 Leave Link 401 at Sat Feb 6 19:51:52 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26650550771 DIIS: error= 3.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26650550771 IErMin= 1 ErrMin= 3.56D-03 ErrMax= 3.56D-03 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.64D-04 MaxDP=8.75D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26687036899 Delta-E= -0.000364861286 Rises=F Damp=T DIIS: error= 1.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26687036899 IErMin= 2 ErrMin= 1.78D-03 ErrMax= 1.78D-03 EMaxC= 1.00D-01 BMatC= 6.84D-04 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: -0.940D+00 0.194D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.923D+00 0.192D+01 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.37D-04 MaxDP=5.84D-03 DE=-3.65D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26628334010 Delta-E= 0.000587028891 Rises=F Damp=F DIIS: error= 7.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26687036899 IErMin= 2 ErrMin= 1.78D-03 ErrMax= 7.14D-03 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 6.84D-04 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: -0.837D+00 0.168D+01 0.162D+00 Coeff-En: 0.000D+00 0.806D+00 0.194D+00 Coeff: -0.886D-01 0.898D+00 0.191D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.63D-04 MaxDP=7.66D-03 DE= 5.87D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26676707601 Delta-E= -0.000483735906 Rises=F Damp=F DIIS: error= 5.25D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26687036899 IErMin= 2 ErrMin= 1.78D-03 ErrMax= 5.25D-03 EMaxC= 1.00D-01 BMatC= 9.93D-04 BMatP= 6.84D-04 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: -0.399D+00 0.791D+00 0.299D+00 0.309D+00 Coeff-En: 0.000D+00 0.000D+00 0.406D+00 0.594D+00 Coeff: -0.484D-01 0.959D-01 0.393D+00 0.560D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=4.36D-03 DE=-4.84D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26725006332 Delta-E= -0.000482987312 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26725006332 IErMin= 5 ErrMin= 1.51D-03 ErrMax= 1.51D-03 EMaxC= 1.00D-01 BMatC= 9.59D-05 BMatP= 6.84D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: 0.192D+00-0.386D+00 0.194D+00 0.459D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.186D+00 0.814D+00 Coeff: 0.189D+00-0.380D+00 0.191D+00 0.454D+00 0.545D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=7.28D-05 MaxDP=1.20D-03 DE=-4.83D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26731419527 Delta-E= -0.000064131949 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26731419527 IErMin= 6 ErrMin= 4.33D-05 ErrMax= 4.33D-05 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 9.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D+00-0.319D+00 0.379D-01 0.165D+00 0.261D+00 0.695D+00 Coeff: 0.160D+00-0.319D+00 0.379D-01 0.165D+00 0.261D+00 0.695D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.13D-04 DE=-6.41D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26731509289 Delta-E= -0.000000897624 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26731509289 IErMin= 7 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-01-0.434D-01-0.254D-01-0.311D-01-0.168D-01 0.270D+00 Coeff-Com: 0.824D+00 Coeff: 0.219D-01-0.434D-01-0.254D-01-0.311D-01-0.168D-01 0.270D+00 Coeff: 0.824D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.80D-04 DE=-8.98D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26731546047 Delta-E= -0.000000367580 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26731546047 IErMin= 8 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 4.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-01 0.793D-01-0.232D-01-0.660D-01-0.896D-01-0.108D+00 Coeff-Com: 0.380D+00 0.867D+00 Coeff: -0.396D-01 0.793D-01-0.232D-01-0.660D-01-0.896D-01-0.108D+00 Coeff: 0.380D+00 0.867D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=1.51D-04 DE=-3.68D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26731563294 Delta-E= -0.000000172465 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26731563294 IErMin= 9 ErrMin= 9.30D-06 ErrMax= 9.30D-06 EMaxC= 1.00D-01 BMatC= 6.32D-09 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-01 0.587D-01-0.624D-03-0.199D-01-0.382D-01-0.187D+00 Coeff-Com: -0.160D+00 0.483D+00 0.895D+00 Coeff: -0.295D-01 0.587D-01-0.624D-03-0.199D-01-0.382D-01-0.187D+00 Coeff: -0.160D+00 0.483D+00 0.895D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.65D-06 MaxDP=1.23D-04 DE=-1.72D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26731569731 Delta-E= -0.000000064375 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26731569731 IErMin=10 ErrMin= 3.55D-06 ErrMax= 3.55D-06 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 6.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-02 0.159D-01 0.420D-02 0.246D-02-0.373D-02-0.765D-01 Coeff-Com: -0.150D+00 0.782D-01 0.470D+00 0.668D+00 Coeff: -0.803D-02 0.159D-01 0.420D-02 0.246D-02-0.373D-02-0.765D-01 Coeff: -0.150D+00 0.782D-01 0.470D+00 0.668D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=3.81D-05 DE=-6.44D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26731570577 Delta-E= -0.000000008457 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26731570577 IErMin=11 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-02-0.116D-01 0.338D-02 0.941D-02 0.118D-01 0.163D-01 Coeff-Com: -0.401D-01-0.123D+00-0.171D-01 0.379D+00 0.766D+00 Coeff: 0.580D-02-0.116D-01 0.338D-02 0.941D-02 0.118D-01 0.163D-01 Coeff: -0.401D-01-0.123D+00-0.171D-01 0.379D+00 0.766D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.31D-05 DE=-8.46D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26731570796 Delta-E= -0.000000002192 Rises=F Damp=F DIIS: error= 8.30D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26731570796 IErMin=12 ErrMin= 8.30D-07 ErrMax= 8.30D-07 EMaxC= 1.00D-01 BMatC= 7.47D-11 BMatP= 4.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-02-0.719D-02 0.967D-03 0.378D-02 0.569D-02 0.193D-01 Coeff-Com: 0.731D-02-0.688D-01-0.860D-01 0.622D-01 0.339D+00 0.720D+00 Coeff: 0.360D-02-0.719D-02 0.967D-03 0.378D-02 0.569D-02 0.193D-01 Coeff: 0.731D-02-0.688D-01-0.860D-01 0.622D-01 0.339D+00 0.720D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=6.82D-06 DE=-2.19D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26731570824 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26731570824 IErMin=13 ErrMin= 4.64D-07 ErrMax= 4.64D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 7.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-03 0.118D-02-0.444D-03-0.107D-02-0.130D-02 0.410D-04 Coeff-Com: 0.901D-02 0.901D-02-0.122D-01-0.483D-01-0.818D-01 0.136D+00 Coeff-Com: 0.990D+00 Coeff: -0.589D-03 0.118D-02-0.444D-03-0.107D-02-0.130D-02 0.410D-04 Coeff: 0.901D-02 0.901D-02-0.122D-01-0.483D-01-0.818D-01 0.136D+00 Coeff: 0.990D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=3.11D-06 DE=-2.76D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26731570832 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26731570832 IErMin=14 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.203D-02-0.403D-03-0.125D-02-0.176D-02-0.417D-02 Coeff-Com: 0.230D-02 0.175D-01 0.153D-01-0.337D-01-0.105D+00-0.974D-01 Coeff-Com: 0.402D+00 0.806D+00 Coeff: -0.102D-02 0.203D-02-0.403D-03-0.125D-02-0.176D-02-0.417D-02 Coeff: 0.230D-02 0.175D-01 0.153D-01-0.337D-01-0.105D+00-0.974D-01 Coeff: 0.402D+00 0.806D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=1.50D-06 DE=-8.00D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26731570836 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26731570836 IErMin=15 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 8.32D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.465D-04 0.114D-03 0.183D-03 0.159D-03-0.112D-02 Coeff-Com: -0.356D-02-0.268D-03 0.111D-01 0.123D-01 0.115D-01-0.965D-01 Coeff-Com: -0.374D+00 0.222D+00 0.122D+01 Coeff: 0.227D-04-0.465D-04 0.114D-03 0.183D-03 0.159D-03-0.112D-02 Coeff: -0.356D-02-0.268D-03 0.111D-01 0.123D-01 0.115D-01-0.965D-01 Coeff: -0.374D+00 0.222D+00 0.122D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.43D-08 MaxDP=1.55D-06 DE=-4.00D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26731570837 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.46D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26731570837 IErMin=16 ErrMin= 4.46D-08 ErrMax= 4.46D-08 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 8.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.238D-03 0.834D-04 0.194D-03 0.236D-03 0.359D-04 Coeff-Com: -0.141D-02-0.180D-02 0.160D-02 0.818D-02 0.143D-01-0.173D-01 Coeff-Com: -0.160D+00-0.170D-01 0.370D+00 0.803D+00 Coeff: 0.119D-03-0.238D-03 0.834D-04 0.194D-03 0.236D-03 0.359D-04 Coeff: -0.141D-02-0.180D-02 0.160D-02 0.818D-02 0.143D-01-0.173D-01 Coeff: -0.160D+00-0.170D-01 0.370D+00 0.803D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=3.26D-07 DE=-1.18D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26731570836 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3868.26731570837 IErMin=17 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 3.99D-14 BMatP= 1.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-04-0.120D-03 0.302D-05 0.370D-04 0.687D-04 0.447D-03 Coeff-Com: 0.580D-03-0.747D-03-0.350D-02-0.108D-03 0.286D-02 0.291D-01 Coeff-Com: 0.591D-01-0.919D-01-0.278D+00 0.329D+00 0.953D+00 Coeff: 0.600D-04-0.120D-03 0.302D-05 0.370D-04 0.687D-04 0.447D-03 Coeff: 0.580D-03-0.747D-03-0.350D-02-0.108D-03 0.286D-02 0.291D-01 Coeff: 0.591D-01-0.919D-01-0.278D+00 0.329D+00 0.953D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=2.42D-07 DE= 8.19D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.26731570838 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.22D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3868.26731570838 IErMin=18 ErrMin= 6.22D-09 ErrMax= 6.22D-09 EMaxC= 1.00D-01 BMatC= 3.32D-15 BMatP= 3.99D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.21D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.21D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: 0.175D-07 0.524D-06 0.234D-05 0.174D-04-0.193D-04 0.492D-04 Coeff-Com: 0.123D-03-0.426D-03-0.341D-03-0.270D-03 0.531D-02 0.497D-02 Coeff-Com: -0.101D-01-0.129D+00-0.223D-01 0.115D+01 Coeff: 0.175D-07 0.524D-06 0.234D-05 0.174D-04-0.193D-04 0.492D-04 Coeff: 0.123D-03-0.426D-03-0.341D-03-0.270D-03 0.531D-02 0.497D-02 Coeff: -0.101D-01-0.129D+00-0.223D-01 0.115D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=7.97D-08 DE=-2.00D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26731571 A.U. after 18 cycles Convg = 0.4747D-08 -V/T = 2.0037 KE= 3.854150325792D+03 PE=-1.167913407827D+04 EE= 2.728720830177D+03 Leave Link 502 at Sat Feb 6 19:52:19 2010, MaxMem= 33554432 cpu: 27.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:52:20 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:52:20 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:52:25 2010, MaxMem= 33554432 cpu: 5.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.69862232D-01 5.52726411D-01-8.72656223D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002957928 0.003338890 0.001123504 2 17 0.000227536 -0.000359015 0.000544626 3 17 0.001886437 -0.000059652 -0.000819502 4 17 0.001389070 -0.000778601 -0.000480749 5 6 -0.002650936 -0.002085192 -0.001037499 6 6 -0.000131615 -0.002538935 0.000348686 7 17 0.000826028 -0.000134043 0.000294773 8 1 0.001358307 0.000903040 0.000475688 9 1 -0.000200494 0.000681903 0.000189984 10 17 0.000253595 0.001031603 -0.000639511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003338890 RMS 0.001334509 Leave Link 716 at Sat Feb 6 19:52:25 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001698491 RMS 0.000741357 Search for a local minimum. Step number 40 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .74136D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 35 37 36 38 39 40 DE= -3.14D-04 DEPred=-2.97D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.6225D+00 3.8739D-01 Trust test= 1.06D+00 RLast= 1.29D-01 DXMaxT set to 9.65D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00705 0.02049 0.02566 0.03049 0.03622 Eigenvalues --- 0.04064 0.04943 0.06133 0.07694 0.08198 Eigenvalues --- 0.09630 0.10476 0.12050 0.13177 0.14746 Eigenvalues --- 0.17026 0.19719 0.20628 0.24540 0.27360 Eigenvalues --- 0.30774 0.37238 0.37599 0.407191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12668206D-04 EMin= 7.04905202D-03 Quartic linear search produced a step of 0.03008. Iteration 1 RMS(Cart)= 0.01606485 RMS(Int)= 0.00011628 Iteration 2 RMS(Cart)= 0.00011631 RMS(Int)= 0.00003154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36122 0.00062 0.00005 0.00432 0.00437 4.36558 R2 4.29747 -0.00170 0.00028 -0.01026 -0.00998 4.28749 R3 4.19224 0.00160 0.00024 0.00634 0.00659 4.19883 R4 3.53939 -0.00149 0.00044 -0.00474 -0.00428 3.53511 R5 3.62661 -0.00072 -0.00031 -0.00842 -0.00876 3.61785 R6 2.68370 0.00024 -0.00035 0.00113 0.00079 2.68449 R7 3.44604 0.00078 0.00003 0.00325 0.00328 3.44931 R8 2.04517 -0.00092 -0.00005 -0.00146 -0.00151 2.04366 R9 2.03982 0.00026 -0.00003 0.00024 0.00020 2.04003 R10 3.46736 0.00096 0.00017 0.00459 0.00476 3.47211 A1 1.64667 0.00058 -0.00030 0.00707 0.00685 1.65352 A2 1.67464 -0.00038 0.00069 0.00217 0.00297 1.67761 A3 1.89882 -0.00054 -0.00164 -0.01440 -0.01600 1.88281 A4 2.66614 -0.00023 -0.00175 -0.01255 -0.01428 2.65187 A5 1.64626 0.00112 -0.00048 0.01220 0.01174 1.65800 A6 1.54708 0.00007 -0.00029 0.00085 0.00055 1.54764 A7 1.96725 0.00062 0.00045 0.00896 0.00943 1.97668 A8 1.68584 0.00064 0.00068 0.00697 0.00770 1.69354 A9 2.06977 -0.00074 -0.00026 -0.00885 -0.00914 2.06063 A10 1.89249 0.00094 0.00027 0.01071 0.01097 1.90346 A11 2.12830 0.00013 -0.00015 -0.00653 -0.00669 2.12161 A12 2.09333 0.00005 0.00002 0.00748 0.00746 2.10079 A13 1.93906 -0.00028 0.00018 -0.00037 -0.00015 1.93891 A14 1.94004 0.00095 0.00027 0.00500 0.00526 1.94530 A15 2.18664 0.00007 -0.00032 0.00114 0.00081 2.18745 A16 2.05840 0.00036 -0.00001 0.00028 0.00026 2.05866 A17 2.11067 -0.00003 -0.00007 -0.00194 -0.00202 2.10865 A18 1.91284 -0.00064 -0.00006 -0.00277 -0.00284 1.91001 D1 1.12058 -0.00022 0.00087 0.00824 0.00913 1.12970 D2 -1.11106 -0.00008 0.00057 0.00608 0.00672 -1.10434 D3 2.79761 0.00073 0.00016 0.01841 0.01850 2.81611 D4 0.56597 0.00086 -0.00014 0.01625 0.01609 0.58207 D5 -0.71445 0.00023 0.00069 0.00908 0.00977 -0.70468 D6 -2.94609 0.00036 0.00039 0.00692 0.00736 -2.93872 D7 -1.94548 0.00016 0.00148 0.00311 0.00456 -1.94092 D8 1.97107 -0.00013 0.00161 -0.00046 0.00112 1.97219 D9 -0.25480 0.00151 -0.00035 0.01766 0.01733 -0.23748 D10 -2.62144 0.00122 -0.00022 0.01409 0.01389 -2.60756 D11 2.29744 -0.00010 0.00005 -0.00381 -0.00375 2.29369 D12 -0.06920 -0.00039 0.00018 -0.00738 -0.00719 -0.07639 D13 -2.54659 -0.00003 0.00007 -0.00475 -0.00465 -2.55124 D14 -0.11185 -0.00074 -0.00016 -0.01256 -0.01269 -0.12454 D15 0.03762 -0.00034 0.00025 -0.00354 -0.00331 0.03431 D16 2.47236 -0.00105 0.00002 -0.01135 -0.01136 2.46100 Item Value Threshold Converged? Maximum Force 0.001698 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.062121 0.001800 NO RMS Displacement 0.016053 0.001200 NO Predicted change in Energy=-1.070238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:52:26 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.944083 0.349252 -0.203472 2 17 0 -1.018556 -1.377630 1.329240 3 17 0 -3.165138 0.288292 -0.662647 4 17 0 1.082400 -0.116416 -0.986709 5 6 0 -1.017627 1.960990 0.743315 6 6 0 -0.947416 2.210093 -0.653479 7 17 0 0.370396 2.366817 1.857051 8 1 0 -1.964181 2.022587 1.262728 9 1 0 -1.856269 2.491379 -1.163638 10 17 0 0.469033 3.131269 -1.375290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.310167 0.000000 3 Cl 2.268842 3.369083 0.000000 4 Cl 2.221923 3.371690 4.279064 0.000000 5 C 1.870699 3.389645 3.063732 3.423261 0.000000 6 C 1.914484 4.099755 2.934570 3.105453 1.420569 7 Cl 3.169256 4.028481 4.813434 3.841922 1.825298 8 H 2.447528 3.529888 2.856072 4.349363 1.081456 9 H 2.518473 4.678187 2.611077 3.932896 2.149675 10 Cl 3.333118 5.464209 4.668788 3.327864 2.840457 6 7 8 9 10 6 C 0.000000 7 Cl 2.839710 0.000000 8 H 2.177342 2.433508 0.000000 9 H 1.079536 3.754746 2.473593 0.000000 10 Cl 1.837363 3.322972 3.756174 2.421009 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8193059 0.5431791 0.5070530 Leave Link 202 at Sat Feb 6 19:52:26 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1228.3900380391 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:52:26 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:52:26 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:52:26 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47390548431 Leave Link 401 at Sat Feb 6 19:52:28 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26727794267 DIIS: error= 1.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26727794267 IErMin= 1 ErrMin= 1.81D-03 ErrMax= 1.81D-03 EMaxC= 1.00D-01 BMatC= 4.17D-04 BMatP= 4.17D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.096 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.24D-04 MaxDP=3.16D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26736564341 Delta-E= -0.000087700743 Rises=F Damp=T DIIS: error= 9.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26736564341 IErMin= 2 ErrMin= 9.08D-04 ErrMax= 9.08D-04 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 4.17D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.08D-03 Coeff-Com: -0.902D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.894D+00 0.189D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=2.79D-03 DE=-8.77D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26714727869 Delta-E= 0.000218364718 Rises=F Damp=F DIIS: error= 4.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26736564341 IErMin= 2 ErrMin= 9.08D-04 ErrMax= 4.11D-03 EMaxC= 1.00D-01 BMatC= 5.98D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 1.35D-01 WtEn= 8.65D-01 Coeff-Com: -0.858D+00 0.170D+01 0.154D+00 Coeff-En: 0.000D+00 0.851D+00 0.149D+00 Coeff: -0.116D+00 0.967D+00 0.149D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=3.70D-03 DE= 2.18D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26740270504 Delta-E= -0.000255426354 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26740270504 IErMin= 2 ErrMin= 9.08D-04 ErrMax= 1.86D-03 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01 Coeff-Com: -0.207D+00 0.405D+00 0.277D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.284D+00 0.716D+00 Coeff: -0.389D-01 0.762D-01 0.282D+00 0.680D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.72D-03 DE=-2.55D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26745605420 Delta-E= -0.000053349153 Rises=F Damp=F DIIS: error= 9.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26745605420 IErMin= 2 ErrMin= 9.08D-04 ErrMax= 9.14D-04 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.14D-03 Coeff-Com: 0.243D+00-0.488D+00 0.721D-01 0.554D+00 0.618D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.292D+00 0.708D+00 Coeff: 0.241D+00-0.484D+00 0.714D-01 0.552D+00 0.619D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=5.72D-04 DE=-5.33D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26747304946 Delta-E= -0.000016995264 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26747304946 IErMin= 6 ErrMin= 3.05D-05 ErrMax= 3.05D-05 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D+00-0.231D+00-0.172D-01 0.103D+00 0.178D+00 0.851D+00 Coeff: 0.116D+00-0.231D+00-0.172D-01 0.103D+00 0.178D+00 0.851D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.96D-06 MaxDP=2.01D-04 DE=-1.70D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26747336741 Delta-E= -0.000000317949 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26747336741 IErMin= 7 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 4.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-01 0.854D-01-0.329D-01-0.173D+00-0.185D+00 0.435D+00 Coeff-Com: 0.913D+00 Coeff: -0.422D-01 0.854D-01-0.329D-01-0.173D+00-0.185D+00 0.435D+00 Coeff: 0.913D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.57D-06 MaxDP=1.98D-04 DE=-3.18D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26747354995 Delta-E= -0.000000182542 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26747354995 IErMin= 8 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 7.09D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.825D-01 0.165D+00-0.141D-01-0.165D+00-0.206D+00-0.622D-01 Coeff-Com: 0.558D+00 0.807D+00 Coeff: -0.825D-01 0.165D+00-0.141D-01-0.165D+00-0.206D+00-0.622D-01 Coeff: 0.558D+00 0.807D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=1.41D-04 DE=-1.83D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26747361184 Delta-E= -0.000000061889 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26747361184 IErMin= 9 ErrMin= 3.81D-06 ErrMax= 3.81D-06 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 7.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-01 0.706D-01 0.130D-02-0.447D-01-0.618D-01-0.162D+00 Coeff-Com: 0.359D-01 0.477D+00 0.719D+00 Coeff: -0.354D-01 0.706D-01 0.130D-02-0.447D-01-0.618D-01-0.162D+00 Coeff: 0.359D-01 0.477D+00 0.719D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=5.97D-05 DE=-6.19D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26747362182 Delta-E= -0.000000009974 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26747362182 IErMin=10 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-03 0.143D-02 0.210D-02 0.699D-02 0.670D-02-0.425D-01 Coeff-Com: -0.566D-01 0.388D-01 0.218D+00 0.826D+00 Coeff: -0.752D-03 0.143D-02 0.210D-02 0.699D-02 0.670D-02-0.425D-01 Coeff: -0.566D-01 0.388D-01 0.218D+00 0.826D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.61D-07 MaxDP=1.28D-05 DE=-9.97D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26747362245 Delta-E= -0.000000000630 Rises=F Damp=F DIIS: error= 7.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26747362245 IErMin=11 ErrMin= 7.13D-07 ErrMax= 7.13D-07 EMaxC= 1.00D-01 BMatC= 4.76D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-02-0.120D-01 0.789D-03 0.107D-01 0.133D-01 0.124D-01 Coeff-Com: -0.281D-01-0.729D-01-0.477D-01 0.349D+00 0.768D+00 Coeff: 0.601D-02-0.120D-01 0.789D-03 0.107D-01 0.133D-01 0.124D-01 Coeff: -0.281D-01-0.729D-01-0.477D-01 0.349D+00 0.768D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=4.19D-06 DE=-6.30D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26747362261 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26747362261 IErMin=12 ErrMin= 3.66D-07 ErrMax= 3.66D-07 EMaxC= 1.00D-01 BMatC= 9.11D-12 BMatP= 4.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-02-0.648D-02 0.192D-03 0.460D-02 0.588D-02 0.113D-01 Coeff-Com: -0.745D-02-0.386D-01-0.524D-01 0.740D-01 0.376D+00 0.629D+00 Coeff: 0.325D-02-0.648D-02 0.192D-03 0.460D-02 0.588D-02 0.113D-01 Coeff: -0.745D-02-0.386D-01-0.524D-01 0.740D-01 0.376D+00 0.629D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.09D-08 MaxDP=1.43D-06 DE=-1.62D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26747362264 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26747362264 IErMin=13 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 9.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.230D-02-0.258D-03-0.254D-02-0.322D-02-0.884D-04 Coeff-Com: 0.929D-02 0.147D-01-0.447D-02-0.111D+00-0.192D+00 0.223D+00 Coeff-Com: 0.107D+01 Coeff: -0.115D-02 0.230D-02-0.258D-03-0.254D-02-0.322D-02-0.884D-04 Coeff: 0.929D-02 0.147D-01-0.447D-02-0.111D+00-0.192D+00 0.223D+00 Coeff: 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.25D-08 MaxDP=2.09D-06 DE=-2.91D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26747362266 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26747362266 IErMin=14 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 5.67D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.263D-02-0.150D-03-0.216D-02-0.272D-02-0.367D-02 Coeff-Com: 0.516D-02 0.157D-01 0.165D-01-0.557D-01-0.165D+00-0.953D-01 Coeff-Com: 0.374D+00 0.912D+00 Coeff: -0.132D-02 0.263D-02-0.150D-03-0.216D-02-0.272D-02-0.367D-02 Coeff: 0.516D-02 0.157D-01 0.165D-01-0.557D-01-0.165D+00-0.953D-01 Coeff: 0.374D+00 0.912D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=1.10D-06 DE=-2.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26747362267 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.65D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26747362267 IErMin=15 ErrMin= 5.65D-08 ErrMax= 5.65D-08 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 5.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.245D-03 0.288D-04 0.408D-04 0.683D-04-0.141D-02 Coeff-Com: -0.119D-02 0.532D-03 0.879D-02 0.125D-01-0.454D-02-0.130D+00 Coeff-Com: -0.222D+00 0.458D+00 0.879D+00 Coeff: -0.124D-03 0.245D-03 0.288D-04 0.408D-04 0.683D-04-0.141D-02 Coeff: -0.119D-02 0.532D-03 0.879D-02 0.125D-01-0.454D-02-0.130D+00 Coeff: -0.222D+00 0.458D+00 0.879D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=6.64D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26747362266 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.26747362267 IErMin=16 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.27D-14 BMatP= 1.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.324D-03 0.327D-04 0.307D-03 0.358D-03 0.280D-03 Coeff-Com: -0.100D-02-0.190D-02-0.708D-03 0.944D-02 0.221D-01-0.131D-01 Coeff-Com: -0.840D-01-0.570D-01 0.168D+00 0.957D+00 Coeff: 0.162D-03-0.324D-03 0.327D-04 0.307D-03 0.358D-03 0.280D-03 Coeff: -0.100D-02-0.190D-02-0.708D-03 0.944D-02 0.221D-01-0.131D-01 Coeff: -0.840D-01-0.570D-01 0.168D+00 0.957D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.04D-09 MaxDP=1.56D-07 DE= 7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26747362 A.U. after 16 cycles Convg = 0.8042D-08 -V/T = 2.0037 KE= 3.854142462204D+03 PE=-1.167989356588D+04 EE= 2.729093592015D+03 Leave Link 502 at Sat Feb 6 19:52:53 2010, MaxMem= 33554432 cpu: 24.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:52:53 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:52:53 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:52:58 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.50012223D-01 5.52785619D-01-7.17719269D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002031006 0.001927151 0.000382084 2 17 0.000115780 -0.000175782 0.000300884 3 17 0.001138892 -0.000054729 -0.000318597 4 17 0.000894286 -0.000352229 -0.000074799 5 6 -0.001219502 -0.001679685 -0.000680366 6 6 0.000192424 -0.001382392 -0.000190444 7 17 0.000349287 -0.000068347 0.000514550 8 1 0.000735735 0.000699668 0.000419284 9 1 -0.000086144 0.000508980 0.000234627 10 17 -0.000089753 0.000577364 -0.000587222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031006 RMS 0.000812655 Leave Link 716 at Sat Feb 6 19:52:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001050651 RMS 0.000450694 Search for a local minimum. Step number 41 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45069D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 37 36 38 39 40 41 DE= -1.58D-04 DEPred=-1.07D-04 R= 1.48D+00 SS= 1.41D+00 RLast= 5.68D-02 DXNew= 1.6225D+00 1.7032D-01 Trust test= 1.48D+00 RLast= 5.68D-02 DXMaxT set to 9.65D-01 Eigenvalues --- 0.00671 0.02381 0.02677 0.02817 0.03278 Eigenvalues --- 0.04065 0.04431 0.06068 0.07685 0.08032 Eigenvalues --- 0.08692 0.10457 0.11498 0.12890 0.13576 Eigenvalues --- 0.16363 0.19262 0.20730 0.24455 0.27500 Eigenvalues --- 0.30743 0.37255 0.37539 0.418241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-3.55010734D-05. DIIS coeffs: 1.92497 -0.92497 Iteration 1 RMS(Cart)= 0.01931291 RMS(Int)= 0.00015868 Iteration 2 RMS(Cart)= 0.00016671 RMS(Int)= 0.00004906 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004906 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36558 0.00032 0.00404 0.00333 0.00737 4.37295 R2 4.28749 -0.00105 -0.00923 -0.00348 -0.01271 4.27478 R3 4.19883 0.00092 0.00609 0.00463 0.01072 4.20955 R4 3.53511 -0.00103 -0.00396 -0.00488 -0.00882 3.52629 R5 3.61785 -0.00040 -0.00810 -0.00467 -0.01282 3.60503 R6 2.68449 0.00067 0.00073 0.00109 0.00185 2.68633 R7 3.44931 0.00057 0.00303 0.00142 0.00445 3.45376 R8 2.04366 -0.00040 -0.00140 -0.00003 -0.00144 2.04222 R9 2.04003 0.00010 0.00019 -0.00013 0.00006 2.04008 R10 3.47211 0.00045 0.00440 -0.00053 0.00387 3.47598 A1 1.65352 0.00030 0.00633 -0.00435 0.00215 1.65567 A2 1.67761 -0.00024 0.00275 -0.00250 0.00032 1.67793 A3 1.88281 -0.00042 -0.01480 0.00233 -0.01241 1.87040 A4 2.65187 -0.00006 -0.01320 0.00364 -0.00957 2.64230 A5 1.65800 0.00055 0.01086 0.00466 0.01555 1.67355 A6 1.54764 0.00001 0.00051 -0.00108 -0.00057 1.54707 A7 1.97668 0.00012 0.00873 -0.01289 -0.00418 1.97250 A8 1.69354 0.00023 0.00712 0.00013 0.00734 1.70088 A9 2.06063 -0.00027 -0.00846 0.00237 -0.00611 2.05451 A10 1.90346 0.00058 0.01015 0.00739 0.01751 1.92098 A11 2.12161 0.00030 -0.00618 0.00332 -0.00290 2.11872 A12 2.10079 0.00000 0.00690 -0.00259 0.00425 2.10504 A13 1.93891 -0.00041 -0.00014 -0.00524 -0.00534 1.93357 A14 1.94530 0.00057 0.00487 0.00257 0.00743 1.95273 A15 2.18745 0.00020 0.00075 0.00312 0.00385 2.19130 A16 2.05866 0.00018 0.00024 -0.00633 -0.00611 2.05255 A17 2.10865 0.00020 -0.00187 0.00679 0.00492 2.11357 A18 1.91001 -0.00055 -0.00262 -0.00393 -0.00659 1.90342 D1 1.12970 -0.00036 0.00844 0.00575 0.01427 1.14397 D2 -1.10434 -0.00011 0.00621 0.00417 0.01052 -1.09382 D3 2.81611 0.00009 0.01711 0.00301 0.02001 2.83612 D4 0.58207 0.00035 0.01489 0.00142 0.01625 0.59832 D5 -0.70468 0.00009 0.00904 0.01325 0.02226 -0.68242 D6 -2.93872 0.00035 0.00681 0.01167 0.01851 -2.92021 D7 -1.94092 0.00013 0.00422 0.02621 0.03040 -1.91051 D8 1.97219 0.00004 0.00103 0.02553 0.02653 1.99872 D9 -0.23748 0.00079 0.01603 0.01570 0.03174 -0.20574 D10 -2.60756 0.00070 0.01284 0.01502 0.02787 -2.57969 D11 2.29369 0.00028 -0.00347 0.02789 0.02443 2.31813 D12 -0.07639 0.00019 -0.00665 0.02721 0.02057 -0.05582 D13 -2.55124 0.00009 -0.00430 0.00672 0.00244 -2.54880 D14 -0.12454 -0.00038 -0.01174 -0.00020 -0.01191 -0.13645 D15 0.03431 -0.00026 -0.00306 -0.00437 -0.00747 0.02684 D16 2.46100 -0.00073 -0.01051 -0.01128 -0.02181 2.43919 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.069879 0.001800 NO RMS Displacement 0.019313 0.001200 NO Predicted change in Energy=-8.833771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:52:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.945953 0.352453 -0.206631 2 17 0 -1.033565 -1.366026 1.340642 3 17 0 -3.152480 0.279291 -0.699625 4 17 0 1.092821 -0.118614 -0.970625 5 6 0 -1.015730 1.955434 0.746080 6 6 0 -0.954449 2.207515 -0.651594 7 17 0 0.388062 2.351480 1.847364 8 1 0 -1.953443 2.030015 1.278093 9 1 0 -1.868036 2.498046 -1.147995 10 17 0 0.451333 3.137039 -1.388612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314065 0.000000 3 Cl 2.262114 3.370394 0.000000 4 Cl 2.227597 3.379276 4.272511 0.000000 5 C 1.866033 3.374303 3.076560 3.419757 0.000000 6 C 1.907700 4.092121 2.924328 3.115120 1.421546 7 Cl 3.161424 4.012186 4.828722 3.813019 1.827651 8 H 2.456350 3.518974 2.900706 4.353511 1.080697 9 H 2.517930 4.671264 2.602634 3.955382 2.146712 10 Cl 3.332178 5.470955 4.650688 3.344473 2.846994 6 7 8 9 10 6 C 0.000000 7 Cl 2.840397 0.000000 8 H 2.180181 2.431060 0.000000 9 H 1.079566 3.752817 2.472297 0.000000 10 Cl 1.839411 3.330563 3.757628 2.417785 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8187047 0.5467738 0.5053288 Leave Link 202 at Sat Feb 6 19:52:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1228.6716239276 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:52:59 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:52:59 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:52:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47676205201 Leave Link 401 at Sat Feb 6 19:53:01 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26723714278 DIIS: error= 1.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26723714278 IErMin= 1 ErrMin= 1.84D-03 ErrMax= 1.84D-03 EMaxC= 1.00D-01 BMatC= 5.67D-04 BMatP= 5.67D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 GapD= 0.095 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.78D-04 MaxDP=5.03D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26738667933 Delta-E= -0.000149536550 Rises=F Damp=T DIIS: error= 9.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26738667933 IErMin= 2 ErrMin= 9.21D-04 ErrMax= 9.21D-04 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 5.67D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.21D-03 Coeff-Com: -0.845D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.837D+00 0.184D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=4.00D-03 DE=-1.50D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26688105460 Delta-E= 0.000505624735 Rises=F Damp=F DIIS: error= 5.93D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26738667933 IErMin= 2 ErrMin= 9.21D-04 ErrMax= 5.93D-03 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 1.52D-04 IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 Coeff-Com: -0.860D+00 0.170D+01 0.159D+00 Coeff-En: 0.000D+00 0.878D+00 0.122D+00 Coeff: -0.988D-01 0.973D+00 0.126D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=4.81D-03 DE= 5.06D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26750486313 Delta-E= -0.000623808536 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26750486313 IErMin= 2 ErrMin= 9.21D-04 ErrMax= 1.78D-03 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: -0.120D+00 0.228D+00 0.223D+00 0.668D+00 Coeff-En: 0.000D+00 0.000D+00 0.188D+00 0.812D+00 Coeff: -0.118D+00 0.224D+00 0.223D+00 0.671D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.37D-05 MaxDP=1.19D-03 DE=-6.24D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26756976954 Delta-E= -0.000064906407 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26756976954 IErMin= 5 ErrMin= 5.69D-05 ErrMax= 5.69D-05 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 1.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D+00-0.398D+00 0.711D-01 0.363D+00 0.765D+00 Coeff: 0.199D+00-0.398D+00 0.711D-01 0.363D+00 0.765D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.79D-04 DE=-6.49D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26757058330 Delta-E= -0.000000813763 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26757058330 IErMin= 6 ErrMin= 4.64D-05 ErrMax= 4.64D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D+00-0.254D+00 0.921D-02 0.128D+00 0.387D+00 0.603D+00 Coeff: 0.127D+00-0.254D+00 0.921D-02 0.128D+00 0.387D+00 0.603D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=1.52D-04 DE=-8.14D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26757090077 Delta-E= -0.000000317467 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26757090077 IErMin= 7 ErrMin= 2.61D-05 ErrMax= 2.61D-05 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-01 0.537D-01-0.259D-01-0.884D-01-0.194D+00 0.223D+00 Coeff-Com: 0.106D+01 Coeff: -0.265D-01 0.537D-01-0.259D-01-0.884D-01-0.194D+00 0.223D+00 Coeff: 0.106D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.23D-04 DE=-3.17D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26757111855 Delta-E= -0.000000217779 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26757111855 IErMin= 8 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-01 0.135D+00-0.180D-01-0.107D+00-0.267D+00-0.874D-01 Coeff-Com: 0.612D+00 0.801D+00 Coeff: -0.676D-01 0.135D+00-0.180D-01-0.107D+00-0.267D+00-0.874D-01 Coeff: 0.612D+00 0.801D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=1.50D-04 DE=-2.18D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26757120196 Delta-E= -0.000000083406 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26757120196 IErMin= 9 ErrMin= 8.17D-06 ErrMax= 8.17D-06 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-01 0.566D-01-0.373D-03-0.306D-01-0.731D-01-0.113D+00 Coeff-Com: -0.632D-01 0.390D+00 0.862D+00 Coeff: -0.284D-01 0.566D-01-0.373D-03-0.306D-01-0.731D-01-0.113D+00 Coeff: -0.632D-01 0.390D+00 0.862D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=8.65D-05 DE=-8.34D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26757122151 Delta-E= -0.000000019558 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26757122151 IErMin=10 ErrMin= 4.76D-06 ErrMax= 4.76D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-02-0.123D-01 0.242D-02 0.137D-01 0.288D-01-0.630D-02 Coeff-Com: -0.114D+00-0.721D-01 0.146D+00 0.101D+01 Coeff: 0.611D-02-0.123D-01 0.242D-02 0.137D-01 0.288D-01-0.630D-02 Coeff: -0.114D+00-0.721D-01 0.146D+00 0.101D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.61D-05 DE=-1.96D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26757122358 Delta-E= -0.000000002070 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26757122358 IErMin=11 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 6.92D-11 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-02-0.112D-01 0.122D-02 0.890D-02 0.178D-01 0.903D-02 Coeff-Com: -0.379D-01-0.659D-01-0.249D-01 0.383D+00 0.715D+00 Coeff: 0.558D-02-0.112D-01 0.122D-02 0.890D-02 0.178D-01 0.903D-02 Coeff: -0.379D-01-0.659D-01-0.249D-01 0.383D+00 0.715D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=3.04D-06 DE=-2.07D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26757122366 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26757122366 IErMin=12 ErrMin= 5.40D-07 ErrMax= 5.40D-07 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 6.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02-0.349D-02 0.264D-03 0.214D-02 0.357D-02 0.555D-02 Coeff-Com: 0.725D-03-0.199D-01-0.349D-01 0.306D-01 0.351D+00 0.662D+00 Coeff: 0.175D-02-0.349D-02 0.264D-03 0.214D-02 0.357D-02 0.555D-02 Coeff: 0.725D-03-0.199D-01-0.349D-01 0.306D-01 0.351D+00 0.662D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=7.42D-07 DE=-7.64D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26757122369 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26757122369 IErMin=13 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 8.28D-13 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.216D-03-0.237D-04-0.138D-03-0.471D-03 0.122D-02 Coeff-Com: 0.435D-02 0.239D-03-0.105D-01-0.352D-01 0.635D-01 0.301D+00 Coeff-Com: 0.676D+00 Coeff: 0.111D-03-0.216D-03-0.237D-04-0.138D-03-0.471D-03 0.122D-02 Coeff: 0.435D-02 0.239D-03-0.105D-01-0.352D-01 0.635D-01 0.301D+00 Coeff: 0.676D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=5.21D-07 DE=-3.27D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26757122369 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 8.84D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26757122369 IErMin=14 ErrMin= 8.84D-08 ErrMax= 8.84D-08 EMaxC= 1.00D-01 BMatC= 4.38D-13 BMatP= 8.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-03 0.869D-03-0.990D-04-0.642D-03-0.107D-02-0.100D-02 Coeff-Com: 0.142D-02 0.564D-02 0.541D-02-0.216D-01-0.802D-01-0.985D-01 Coeff-Com: 0.297D+00 0.893D+00 Coeff: -0.435D-03 0.869D-03-0.990D-04-0.642D-03-0.107D-02-0.100D-02 Coeff: 0.142D-02 0.564D-02 0.541D-02-0.216D-01-0.802D-01-0.985D-01 Coeff: 0.297D+00 0.893D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=5.60D-07 DE= 2.73D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26757122369 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.44D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.26757122369 IErMin=15 ErrMin= 5.44D-08 ErrMax= 5.44D-08 EMaxC= 1.00D-01 BMatC= 6.77D-14 BMatP= 4.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-04 0.115D-03 0.495D-05 0.262D-05 0.876D-04-0.483D-03 Coeff-Com: -0.133D-02 0.344D-03 0.385D-02 0.827D-02-0.286D-01-0.105D+00 Coeff-Com: -0.126D+00 0.138D+00 0.111D+01 Coeff: -0.582D-04 0.115D-03 0.495D-05 0.262D-05 0.876D-04-0.483D-03 Coeff: -0.133D-02 0.344D-03 0.385D-02 0.827D-02-0.286D-01-0.105D+00 Coeff: -0.126D+00 0.138D+00 0.111D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=4.33D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26757122370 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26757122370 IErMin=16 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 6.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.295D-03 0.390D-04 0.241D-03 0.401D-03 0.216D-03 Coeff-Com: -0.814D-03-0.192D-02-0.817D-03 0.945D-02 0.178D-01 0.812D-02 Coeff-Com: -0.135D+00-0.250D+00 0.303D+00 0.105D+01 Coeff: 0.148D-03-0.295D-03 0.390D-04 0.241D-03 0.401D-03 0.216D-03 Coeff: -0.814D-03-0.192D-02-0.817D-03 0.945D-02 0.178D-01 0.812D-02 Coeff: -0.135D+00-0.250D+00 0.303D+00 0.105D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.55D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26757122369 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 5.68D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3868.26757122370 IErMin=17 ErrMin= 5.68D-09 ErrMax= 5.68D-09 EMaxC= 1.00D-01 BMatC= 4.35D-15 BMatP= 1.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.66D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.58D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.334D-07-0.618D-05-0.512D-04 0.136D-04 0.203D-03-0.539D-04 Coeff-Com: -0.313D-03-0.290D-03 0.489D-02 0.185D-01-0.224D-01-0.831D-01 Coeff-Com: -0.922D-01 0.384D+00 0.791D+00 Coeff: 0.334D-07-0.618D-05-0.512D-04 0.136D-04 0.203D-03-0.539D-04 Coeff: -0.313D-03-0.290D-03 0.489D-02 0.185D-01-0.224D-01-0.831D-01 Coeff: -0.922D-01 0.384D+00 0.791D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=5.77D-08 DE= 1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26757122 A.U. after 17 cycles Convg = 0.2616D-08 -V/T = 2.0037 KE= 3.854134705616D+03 PE=-1.168042541285D+04 EE= 2.729351512085D+03 Leave Link 502 at Sat Feb 6 19:53:27 2010, MaxMem= 33554432 cpu: 25.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:53:27 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:53:27 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:53:32 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.28618157D-01 5.51300893D-01-5.84837369D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000547094 -0.000253569 0.000170896 2 17 0.000093654 0.000133764 -0.000033143 3 17 0.000059200 -0.000140300 -0.000116276 4 17 -0.000142861 0.000109326 0.000157231 5 6 0.000454266 -0.000430996 -0.000039347 6 6 0.000166817 0.000307093 -0.000700953 7 17 0.000012233 0.000032079 0.000416148 8 1 0.000000088 0.000073270 0.000225810 9 1 -0.000001480 0.000064353 0.000000576 10 17 -0.000094822 0.000104979 -0.000080941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700953 RMS 0.000243784 Leave Link 716 at Sat Feb 6 19:53:32 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000706344 RMS 0.000197182 Search for a local minimum. Step number 42 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19718D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 37 36 38 39 40 41 42 DE= -9.76D-05 DEPred=-8.83D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 9.32D-02 DXNew= 1.6225D+00 2.7950D-01 Trust test= 1.10D+00 RLast= 9.32D-02 DXMaxT set to 9.65D-01 Eigenvalues --- 0.00673 0.02189 0.02396 0.02802 0.03164 Eigenvalues --- 0.04074 0.04381 0.06081 0.07740 0.08276 Eigenvalues --- 0.08505 0.10519 0.11795 0.12986 0.13550 Eigenvalues --- 0.16311 0.19511 0.20889 0.24512 0.27224 Eigenvalues --- 0.30773 0.37238 0.37623 0.422371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 RFO step: Lambda=-4.33348705D-06. DIIS coeffs: 1.14985 -0.19977 0.04992 Iteration 1 RMS(Cart)= 0.00461309 RMS(Int)= 0.00001360 Iteration 2 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37295 -0.00013 0.00089 -0.00054 0.00035 4.37330 R2 4.27478 -0.00003 -0.00141 -0.00024 -0.00164 4.27313 R3 4.20955 -0.00021 0.00128 -0.00119 0.00008 4.20963 R4 3.52629 -0.00020 -0.00111 -0.00174 -0.00285 3.52344 R5 3.60503 0.00032 -0.00148 0.00219 0.00071 3.60574 R6 2.68633 0.00071 0.00024 0.00098 0.00122 2.68755 R7 3.45376 0.00027 0.00050 0.00005 0.00055 3.45431 R8 2.04222 0.00012 -0.00014 0.00044 0.00030 2.04252 R9 2.04008 0.00002 0.00000 0.00008 0.00008 2.04016 R10 3.47598 0.00001 0.00034 -0.00104 -0.00070 3.47529 A1 1.65567 -0.00001 -0.00002 0.00291 0.00290 1.65856 A2 1.67793 0.00003 -0.00010 -0.00076 -0.00088 1.67705 A3 1.87040 -0.00021 -0.00106 -0.00255 -0.00361 1.86679 A4 2.64230 -0.00002 -0.00072 -0.00225 -0.00298 2.63932 A5 1.67355 0.00041 0.00174 0.00464 0.00639 1.67994 A6 1.54707 0.00015 -0.00011 0.00271 0.00260 1.54967 A7 1.97250 -0.00023 -0.00110 -0.00337 -0.00448 1.96802 A8 1.70088 -0.00010 0.00071 -0.00234 -0.00163 1.69925 A9 2.05451 0.00020 -0.00046 0.00157 0.00111 2.05562 A10 1.92098 -0.00011 0.00208 -0.00116 0.00091 1.92189 A11 2.11872 0.00029 -0.00010 0.00152 0.00141 2.12013 A12 2.10504 -0.00010 0.00026 -0.00078 -0.00051 2.10452 A13 1.93357 -0.00023 -0.00079 -0.00136 -0.00215 1.93142 A14 1.95273 0.00000 0.00085 -0.00095 -0.00010 1.95263 A15 2.19130 0.00027 0.00054 0.00207 0.00261 2.19391 A16 2.05255 0.00021 -0.00093 -0.00068 -0.00161 2.05094 A17 2.11357 -0.00001 0.00084 0.00019 0.00103 2.11459 A18 1.90342 -0.00017 -0.00085 0.00027 -0.00058 1.90283 D1 1.14397 -0.00025 0.00168 -0.00531 -0.00361 1.14036 D2 -1.09382 0.00000 0.00124 -0.00363 -0.00238 -1.09621 D3 2.83612 -0.00016 0.00207 -0.00110 0.00098 2.83710 D4 0.59832 0.00010 0.00163 0.00058 0.00221 0.60053 D5 -0.68242 -0.00008 0.00285 -0.00165 0.00119 -0.68123 D6 -2.92021 0.00018 0.00241 0.00003 0.00242 -2.91779 D7 -1.91051 -0.00003 0.00433 -0.00593 -0.00160 -1.91211 D8 1.99872 -0.00008 0.00392 -0.00778 -0.00385 1.99487 D9 -0.20574 0.00023 0.00389 0.00468 0.00857 -0.19717 D10 -2.57969 0.00018 0.00348 0.00284 0.00632 -2.57337 D11 2.31813 0.00014 0.00385 0.00337 0.00721 2.32534 D12 -0.05582 0.00008 0.00344 0.00152 0.00496 -0.05086 D13 -2.54880 0.00004 0.00060 0.00071 0.00131 -2.54749 D14 -0.13645 0.00002 -0.00115 0.00047 -0.00068 -0.13713 D15 0.02684 -0.00011 -0.00095 -0.00099 -0.00194 0.02490 D16 2.43919 -0.00013 -0.00270 -0.00123 -0.00393 2.43525 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.016523 0.001800 NO RMS Displacement 0.004611 0.001200 NO Predicted change in Energy=-7.418062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:53:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.949067 0.352414 -0.207528 2 17 0 -1.033528 -1.361620 1.345117 3 17 0 -3.152787 0.274942 -0.708369 4 17 0 1.091974 -0.116864 -0.966684 5 6 0 -1.013616 1.953485 0.745814 6 6 0 -0.954598 2.207947 -0.652183 7 17 0 0.391154 2.346221 1.847522 8 1 0 -1.950215 2.030713 1.279729 9 1 0 -1.869526 2.500845 -1.144801 10 17 0 0.448767 3.138551 -1.391520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314250 0.000000 3 Cl 2.261244 3.374374 0.000000 4 Cl 2.227642 3.378106 4.270625 0.000000 5 C 1.864526 3.368900 3.083538 3.413577 0.000000 6 C 1.908075 4.091118 2.927746 3.113216 1.422192 7 Cl 3.161438 4.003776 4.835524 3.804957 1.827944 8 H 2.455793 3.514614 2.912292 4.348951 1.080855 9 H 2.518230 4.670891 2.606123 3.956591 2.146301 10 Cl 3.334417 5.471556 4.651682 3.345435 2.848007 6 7 8 9 10 6 C 0.000000 7 Cl 2.842304 0.000000 8 H 2.180584 2.429802 0.000000 9 H 1.079608 3.753475 2.471008 0.000000 10 Cl 1.839043 3.335041 3.757391 2.417027 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8183283 0.5477485 0.5046256 Leave Link 202 at Sat Feb 6 19:53:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1228.6685456657 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:53:33 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:53:33 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:53:33 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:53:33 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26755699162 DIIS: error= 5.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26755699162 IErMin= 1 ErrMin= 5.39D-04 ErrMax= 5.39D-04 EMaxC= 1.00D-01 BMatC= 5.75D-05 BMatP= 5.75D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.08D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26757798034 Delta-E= -0.000020988720 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26757798034 IErMin= 2 ErrMin= 2.77D-04 ErrMax= 2.77D-04 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 5.75D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 Coeff-Com: 0.551D-01 0.945D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.550D-01 0.945D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.09D-05 MaxDP=1.10D-03 DE=-2.10D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26753146029 Delta-E= 0.000046520046 Rises=F Damp=F DIIS: error= 1.56D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26757798034 IErMin= 2 ErrMin= 2.77D-04 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 9.01D-05 BMatP= 3.16D-06 IDIUse=3 WtCom= 2.02D-01 WtEn= 7.98D-01 Coeff-Com: -0.347D-02 0.849D+00 0.155D+00 Coeff-En: 0.000D+00 0.899D+00 0.101D+00 Coeff: -0.701D-03 0.889D+00 0.112D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=7.13D-04 DE= 4.65D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26757650125 Delta-E= -0.000045040962 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26757798034 IErMin= 2 ErrMin= 2.77D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 6.75D-06 BMatP= 3.16D-06 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: -0.477D-02 0.492D+00-0.677D-01 0.580D+00 Coeff-En: 0.000D+00 0.583D+00 0.000D+00 0.417D+00 Coeff: -0.157D-02 0.553D+00-0.223D-01 0.471D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=3.34D-04 DE=-4.50D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26758033056 Delta-E= -0.000003829308 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26758033056 IErMin= 5 ErrMin= 5.46D-05 ErrMax= 5.46D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 3.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-03-0.316D-01 0.797D-01-0.170D+00 0.112D+01 Coeff: -0.537D-03-0.316D-01 0.797D-01-0.170D+00 0.112D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=4.96D-05 DE=-3.83D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26758043383 Delta-E= -0.000000103271 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26758043383 IErMin= 6 ErrMin= 6.17D-06 ErrMax= 6.17D-06 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03-0.539D-01 0.340D-01-0.108D+00 0.482D+00 0.646D+00 Coeff: 0.165D-03-0.539D-01 0.340D-01-0.108D+00 0.482D+00 0.646D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.28D-05 DE=-1.03D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26758044556 Delta-E= -0.000000011731 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26758044556 IErMin= 7 ErrMin= 4.74D-06 ErrMax= 4.74D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 3.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.235D-01-0.804D-02-0.403D-02-0.762D-01 0.383D+00 Coeff-Com: 0.728D+00 Coeff: 0.300D-03-0.235D-01-0.804D-02-0.403D-02-0.762D-01 0.383D+00 Coeff: 0.728D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=2.36D-05 DE=-1.17D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26758045264 Delta-E= -0.000000007078 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26758045264 IErMin= 8 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 4.72D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-05 0.187D-01-0.151D-01 0.459D-01-0.231D+00-0.149D+00 Coeff-Com: 0.211D+00 0.112D+01 Coeff: -0.753D-05 0.187D-01-0.151D-01 0.459D-01-0.231D+00-0.149D+00 Coeff: 0.211D+00 0.112D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.61D-05 DE=-7.08D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26758045650 Delta-E= -0.000000003856 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26758045650 IErMin= 9 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 4.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.198D-01-0.574D-02 0.287D-01-0.110D+00-0.234D+00 Coeff-Com: -0.121D+00 0.734D+00 0.688D+00 Coeff: -0.106D-03 0.198D-01-0.574D-02 0.287D-01-0.110D+00-0.234D+00 Coeff: -0.121D+00 0.734D+00 0.688D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=1.23D-05 DE=-3.86D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26758045730 Delta-E= -0.000000000801 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26758045730 IErMin=10 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-04 0.299D-02 0.696D-03 0.116D-02 0.139D-01-0.464D-01 Coeff-Com: -0.710D-01-0.143D-01 0.236D+00 0.877D+00 Coeff: -0.391D-04 0.299D-02 0.696D-03 0.116D-02 0.139D-01-0.464D-01 Coeff: -0.710D-01-0.143D-01 0.236D+00 0.877D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=3.72D-06 DE=-8.01D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26758045740 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26758045740 IErMin=11 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 5.74D-12 BMatP= 2.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.796D-06-0.263D-02 0.166D-02-0.553D-02 0.321D-01 0.215D-01 Coeff-Com: -0.143D-01-0.168D+00-0.170D-02 0.496D+00 0.641D+00 Coeff: 0.796D-06-0.263D-02 0.166D-02-0.553D-02 0.321D-01 0.215D-01 Coeff: -0.143D-01-0.168D+00-0.170D-02 0.496D+00 0.641D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.82D-08 MaxDP=1.45D-06 DE=-1.01D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26758045741 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26758045741 IErMin=11 ErrMin= 1.86D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 5.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.698D-05-0.172D-02 0.839D-03-0.300D-02 0.129D-01 0.170D-01 Coeff-Com: 0.467D-02-0.759D-01-0.380D-01 0.803D-01 0.275D+00 0.728D+00 Coeff: 0.698D-05-0.172D-02 0.839D-03-0.300D-02 0.129D-01 0.170D-01 Coeff: 0.467D-02-0.759D-01-0.380D-01 0.803D-01 0.275D+00 0.728D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=6.68D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26758045745 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26758045745 IErMin=13 ErrMin= 6.02D-08 ErrMax= 6.02D-08 EMaxC= 1.00D-01 BMatC= 2.14D-13 BMatP= 2.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-05 0.211D-03-0.154D-03 0.554D-03-0.433D-02-0.104D-02 Coeff-Com: 0.416D-02 0.198D-01-0.833D-02-0.869D-01-0.987D-01 0.143D+00 Coeff-Com: 0.103D+01 Coeff: 0.123D-05 0.211D-03-0.154D-03 0.554D-03-0.433D-02-0.104D-02 Coeff: 0.416D-02 0.198D-01-0.833D-02-0.869D-01-0.987D-01 0.143D+00 Coeff: 0.103D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=5.19D-07 DE=-3.27D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26758045741 Delta-E= 0.000000000037 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26758045745 IErMin=14 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 2.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-05 0.444D-03-0.279D-03 0.884D-03-0.345D-02-0.421D-02 Coeff-Com: -0.868D-04 0.193D-01 0.718D-02-0.299D-01-0.818D-01-0.139D+00 Coeff-Com: 0.166D+00 0.107D+01 Coeff: -0.151D-05 0.444D-03-0.279D-03 0.884D-03-0.345D-02-0.421D-02 Coeff: -0.868D-04 0.193D-01 0.718D-02-0.299D-01-0.818D-01-0.139D+00 Coeff: 0.166D+00 0.107D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=3.14D-07 DE= 3.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26758045744 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.26758045745 IErMin=15 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 1.27D-14 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-06 0.508D-04-0.244D-04 0.852D-04 0.402D-03-0.668D-03 Coeff-Com: -0.940D-03-0.122D-02 0.407D-02 0.158D-01 0.533D-02-0.692D-01 Coeff-Com: -0.220D+00 0.290D+00 0.976D+00 Coeff: -0.736D-06 0.508D-04-0.244D-04 0.852D-04 0.402D-03-0.668D-03 Coeff: -0.940D-03-0.122D-02 0.407D-02 0.158D-01 0.533D-02-0.692D-01 Coeff: -0.220D+00 0.290D+00 0.976D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=1.55D-07 DE=-2.82D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26758046 A.U. after 15 cycles Convg = 0.8107D-08 -V/T = 2.0037 KE= 3.854133124112D+03 PE=-1.168041585345D+04 EE= 2.729346603212D+03 Leave Link 502 at Sat Feb 6 19:53:56 2010, MaxMem= 33554432 cpu: 23.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:53:57 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:53:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:54:02 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.30315846D-01 5.49439204D-01-5.86968398D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000001374 -0.000393864 -0.000062376 2 17 -0.000039920 0.000114177 -0.000077555 3 17 0.000033205 0.000004560 -0.000023395 4 17 -0.000145309 0.000071572 0.000110541 5 6 0.000294276 -0.000026322 -0.000003326 6 6 -0.000155537 0.000154334 -0.000190865 7 17 0.000032651 0.000086189 0.000247585 8 1 -0.000017329 -0.000026714 0.000099678 9 1 -0.000020127 0.000004872 -0.000051901 10 17 0.000019463 0.000011196 -0.000048386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393864 RMS 0.000126260 Leave Link 716 at Sat Feb 6 19:54:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000283274 RMS 0.000097723 Search for a local minimum. Step number 43 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97723D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 37 36 38 39 40 41 42 43 DE= -9.23D-06 DEPred=-7.42D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.6225D+00 5.9672D-02 Trust test= 1.24D+00 RLast= 1.99D-02 DXMaxT set to 9.65D-01 Eigenvalues --- 0.00606 0.02264 0.02307 0.02837 0.03193 Eigenvalues --- 0.04080 0.04585 0.06031 0.07611 0.08149 Eigenvalues --- 0.08448 0.10525 0.11812 0.13208 0.13387 Eigenvalues --- 0.15185 0.19352 0.21476 0.24506 0.27309 Eigenvalues --- 0.30881 0.37237 0.37536 0.394081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 RFO step: Lambda=-1.11454837D-06. DIIS coeffs: 1.23475 -0.14233 -0.22275 0.13033 Iteration 1 RMS(Cart)= 0.00358871 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000995 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37330 -0.00014 0.00019 -0.00121 -0.00101 4.37229 R2 4.27313 -0.00003 -0.00026 0.00011 -0.00015 4.27298 R3 4.20963 -0.00018 0.00015 -0.00114 -0.00098 4.20865 R4 3.52344 0.00011 -0.00093 0.00049 -0.00044 3.52300 R5 3.60574 0.00010 0.00012 0.00064 0.00077 3.60651 R6 2.68755 0.00028 0.00035 0.00031 0.00067 2.68822 R7 3.45431 0.00019 0.00011 0.00043 0.00054 3.45486 R8 2.04252 0.00006 0.00013 0.00008 0.00021 2.04273 R9 2.04016 0.00005 0.00000 0.00012 0.00012 2.04028 R10 3.47529 0.00004 -0.00043 0.00005 -0.00037 3.47492 A1 1.65856 0.00002 -0.00001 -0.00021 -0.00026 1.65830 A2 1.67705 0.00003 -0.00056 0.00107 0.00048 1.67753 A3 1.86679 -0.00007 0.00009 -0.00022 -0.00013 1.86666 A4 2.63932 -0.00001 0.00028 -0.00032 -0.00006 2.63926 A5 1.67994 0.00008 0.00141 0.00121 0.00261 1.68255 A6 1.54967 -0.00005 0.00049 -0.00117 -0.00069 1.54898 A7 1.96802 -0.00014 -0.00267 -0.00136 -0.00403 1.96399 A8 1.69925 -0.00003 -0.00071 0.00047 -0.00024 1.69901 A9 2.05562 0.00019 0.00089 0.00116 0.00205 2.05767 A10 1.92189 -0.00009 0.00040 -0.00114 -0.00074 1.92115 A11 2.12013 0.00020 0.00094 0.00084 0.00177 2.12190 A12 2.10452 -0.00008 -0.00070 -0.00012 -0.00081 2.10371 A13 1.93142 -0.00013 -0.00098 -0.00061 -0.00160 1.92982 A14 1.95263 -0.00007 -0.00002 -0.00069 -0.00072 1.95191 A15 2.19391 0.00009 0.00086 0.00005 0.00091 2.19482 A16 2.05094 0.00013 -0.00098 0.00046 -0.00051 2.05042 A17 2.11459 -0.00008 0.00096 -0.00027 0.00069 2.11528 A18 1.90283 -0.00002 -0.00038 0.00032 -0.00005 1.90278 D1 1.14036 -0.00008 -0.00072 0.00206 0.00134 1.14170 D2 -1.09621 0.00002 -0.00046 0.00300 0.00253 -1.09368 D3 2.83710 -0.00004 -0.00033 0.00219 0.00188 2.83898 D4 0.60053 0.00006 -0.00008 0.00314 0.00307 0.60360 D5 -0.68123 -0.00002 0.00106 0.00149 0.00254 -0.67868 D6 -2.91779 0.00008 0.00132 0.00244 0.00374 -2.91406 D7 -1.91211 0.00003 0.00184 0.00492 0.00676 -1.90535 D8 1.99487 0.00006 0.00140 0.00529 0.00669 2.00156 D9 -0.19717 0.00000 0.00269 0.00225 0.00494 -0.19223 D10 -2.57337 0.00002 0.00225 0.00262 0.00487 -2.56850 D11 2.32534 0.00004 0.00444 0.00176 0.00620 2.33155 D12 -0.05086 0.00006 0.00400 0.00213 0.00613 -0.04473 D13 -2.54749 0.00004 0.00114 0.00029 0.00142 -2.54607 D14 -0.13713 0.00007 0.00039 0.00118 0.00156 -0.13557 D15 0.02490 -0.00003 -0.00071 0.00032 -0.00039 0.02451 D16 2.43525 0.00000 -0.00146 0.00121 -0.00025 2.43501 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.011071 0.001800 NO RMS Displacement 0.003589 0.001200 NO Predicted change in Energy=-2.263894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:54:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.949568 0.351969 -0.207822 2 17 0 -1.037857 -1.361804 1.344101 3 17 0 -3.152238 0.274821 -0.712948 4 17 0 1.093740 -0.114880 -0.960825 5 6 0 -1.010917 1.952651 0.745931 6 6 0 -0.955347 2.207935 -0.652416 7 17 0 0.394051 2.346361 1.847518 8 1 0 -1.946701 2.029791 1.281513 9 1 0 -1.871898 2.500700 -1.142227 10 17 0 0.445294 3.139088 -1.395728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313715 0.000000 3 Cl 2.261163 3.373515 0.000000 4 Cl 2.227121 3.378048 4.271023 0.000000 5 C 1.864293 3.368107 3.086859 3.408413 0.000000 6 C 1.908483 4.090956 2.926930 3.112771 1.422544 7 Cl 3.163437 4.006779 4.839776 3.799219 1.828233 8 H 2.455092 3.511814 2.917382 4.344188 1.080967 9 H 2.518105 4.668661 2.603476 3.958431 2.146343 10 Cl 3.335386 5.473978 4.648920 3.346331 2.848665 6 7 8 9 10 6 C 0.000000 7 Cl 2.844241 0.000000 8 H 2.180504 2.428929 0.000000 9 H 1.079672 3.754586 2.470195 0.000000 10 Cl 1.838847 3.339115 3.757632 2.416854 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8183666 0.5480651 0.5040095 Leave Link 202 at Sat Feb 6 19:54:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1228.5996438285 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:54:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:54:03 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:54:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:54:03 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26757120575 DIIS: error= 3.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26757120575 IErMin= 1 ErrMin= 3.04D-04 ErrMax= 3.04D-04 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.16D-05 MaxDP=8.33D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26758234410 Delta-E= -0.000011138344 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26758234410 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.245D-01 0.975D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.245D-01 0.975D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=6.89D-04 DE=-1.11D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26757477812 Delta-E= 0.000007565981 Rises=F Damp=F DIIS: error= 6.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26758234410 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 6.24D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 6.10D-07 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01 Coeff-Com: -0.634D-02 0.847D+00 0.159D+00 Coeff-En: 0.000D+00 0.887D+00 0.113D+00 Coeff: -0.181D-02 0.876D+00 0.126D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=3.34D-04 DE= 7.57D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26758268820 Delta-E= -0.000007910082 Rises=F Damp=F DIIS: error= 8.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26758268820 IErMin= 4 ErrMin= 8.26D-05 ErrMax= 8.26D-05 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 6.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-02 0.502D+00 0.204D-01 0.485D+00 Coeff: -0.755D-02 0.502D+00 0.204D-01 0.485D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=2.06D-04 DE=-7.91D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26758303653 Delta-E= -0.000000348332 Rises=F Damp=F DIIS: error= 8.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26758303653 IErMin= 5 ErrMin= 8.98D-06 ErrMax= 8.98D-06 EMaxC= 1.00D-01 BMatC= 8.84D-09 BMatP= 4.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-03-0.234D-01-0.342D-01 0.190D+00 0.868D+00 Coeff: -0.817D-03-0.234D-01-0.342D-01 0.190D+00 0.868D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=4.67D-05 DE=-3.48D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26758307315 Delta-E= -0.000000036616 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26758307315 IErMin= 6 ErrMin= 6.87D-06 ErrMax= 6.87D-06 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 8.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-03-0.667D-01-0.174D-01 0.292D-01 0.385D+00 0.669D+00 Coeff: 0.494D-03-0.667D-01-0.174D-01 0.292D-01 0.385D+00 0.669D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.73D-05 DE=-3.66D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26758308476 Delta-E= -0.000000011614 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26758308476 IErMin= 7 ErrMin= 5.00D-06 ErrMax= 5.00D-06 EMaxC= 1.00D-01 BMatC= 6.89D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-03-0.218D-01 0.502D-02-0.572D-01-0.155D+00 0.291D+00 Coeff-Com: 0.937D+00 Coeff: 0.584D-03-0.218D-01 0.502D-02-0.572D-01-0.155D+00 0.291D+00 Coeff: 0.937D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=3.22D-05 DE=-1.16D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26758309280 Delta-E= -0.000000008034 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26758309280 IErMin= 8 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 6.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-04 0.251D-01 0.123D-01-0.370D-01-0.250D+00-0.186D+00 Coeff-Com: 0.371D+00 0.106D+01 Coeff: -0.337D-04 0.251D-01 0.123D-01-0.370D-01-0.250D+00-0.186D+00 Coeff: 0.371D+00 0.106D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.84D-05 DE=-8.03D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26758309594 Delta-E= -0.000000003139 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26758309594 IErMin= 9 ErrMin= 6.81D-07 ErrMax= 6.81D-07 EMaxC= 1.00D-01 BMatC= 5.75D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-03 0.176D-01 0.502D-02-0.293D-02-0.767D-01-0.151D+00 Coeff-Com: -0.516D-01 0.506D+00 0.753D+00 Coeff: -0.168D-03 0.176D-01 0.502D-02-0.293D-02-0.767D-01-0.151D+00 Coeff: -0.516D-01 0.506D+00 0.753D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=8.21D-06 DE=-3.14D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26758309622 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26758309622 IErMin=10 ErrMin= 2.84D-07 ErrMax= 2.84D-07 EMaxC= 1.00D-01 BMatC= 6.72D-12 BMatP= 5.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-04 0.195D-02-0.565D-03 0.474D-02 0.133D-01-0.193D-01 Coeff-Com: -0.595D-01-0.626D-02 0.225D+00 0.841D+00 Coeff: -0.488D-04 0.195D-02-0.565D-03 0.474D-02 0.133D-01-0.193D-01 Coeff: -0.595D-01-0.626D-02 0.225D+00 0.841D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.85D-06 DE=-2.87D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26758309626 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26758309626 IErMin=11 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 6.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-05-0.204D-02-0.123D-02 0.300D-02 0.201D-01 0.153D-01 Coeff-Com: -0.187D-01-0.929D-01-0.188D-01 0.402D+00 0.693D+00 Coeff: 0.425D-05-0.204D-02-0.123D-02 0.300D-02 0.201D-01 0.153D-01 Coeff: -0.187D-01-0.929D-01-0.188D-01 0.402D+00 0.693D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.17D-08 MaxDP=8.13D-07 DE=-3.64D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26758309627 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26758309627 IErMin=12 ErrMin= 8.07D-08 ErrMax= 8.07D-08 EMaxC= 1.00D-01 BMatC= 3.97D-13 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-05-0.111D-02-0.368D-03 0.684D-03 0.703D-02 0.846D-02 Coeff-Com: -0.877D-03-0.381D-01-0.351D-01 0.513D-01 0.266D+00 0.742D+00 Coeff: 0.776D-05-0.111D-02-0.368D-03 0.684D-03 0.703D-02 0.846D-02 Coeff: -0.877D-03-0.381D-01-0.351D-01 0.513D-01 0.266D+00 0.742D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=4.45D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26758309627 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26758309627 IErMin=13 ErrMin= 5.51D-08 ErrMax= 5.51D-08 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 3.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-06 0.418D-03 0.396D-03-0.932D-03-0.531D-02-0.275D-02 Coeff-Com: 0.833D-02 0.202D-01-0.869D-02-0.148D+00-0.184D+00 0.300D+00 Coeff-Com: 0.102D+01 Coeff: 0.959D-06 0.418D-03 0.396D-03-0.932D-03-0.531D-02-0.275D-02 Coeff: 0.833D-02 0.202D-01-0.869D-02-0.148D+00-0.184D+00 0.300D+00 Coeff: 0.102D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=5.05D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26758309628 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26758309628 IErMin=14 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 6.70D-14 BMatP= 1.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-05 0.553D-03 0.246D-03-0.516D-03-0.442D-02-0.419D-02 Coeff-Com: 0.429D-02 0.204D-01 0.732D-02-0.876D-01-0.172D+00-0.675D-01 Coeff-Com: 0.497D+00 0.807D+00 Coeff: -0.225D-05 0.553D-03 0.246D-03-0.516D-03-0.442D-02-0.419D-02 Coeff: 0.429D-02 0.204D-01 0.732D-02-0.876D-01-0.172D+00-0.675D-01 Coeff: 0.497D+00 0.807D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=2.69D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26758309628 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26758309628 IErMin=15 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 1.34D-14 BMatP= 6.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-05 0.933D-04-0.658D-04 0.177D-03 0.126D-03-0.855D-03 Coeff-Com: -0.915D-03 0.596D-03 0.629D-02 0.171D-01-0.842D-02-0.137D+00 Coeff-Com: -0.183D+00 0.400D+00 0.905D+00 Coeff: -0.148D-05 0.933D-04-0.658D-04 0.177D-03 0.126D-03-0.855D-03 Coeff: -0.915D-03 0.596D-03 0.629D-02 0.171D-01-0.842D-02-0.137D+00 Coeff: -0.183D+00 0.400D+00 0.905D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.44D-09 MaxDP=1.63D-07 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26758310 A.U. after 15 cycles Convg = 0.8443D-08 -V/T = 2.0037 KE= 3.854132984280D+03 PE=-1.168027820847D+04 EE= 2.729277997268D+03 Leave Link 502 at Sat Feb 6 19:54:26 2010, MaxMem= 33554432 cpu: 23.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:54:26 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:54:27 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:54:32 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.33472732D-01 5.46344596D-01-5.73518912D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000018502 -0.000193485 -0.000092989 2 17 -0.000016480 0.000041434 -0.000021096 3 17 -0.000024028 -0.000019521 -0.000012518 4 17 -0.000074926 0.000026655 0.000045715 5 6 0.000131522 0.000087943 -0.000069998 6 6 -0.000153457 0.000070357 0.000107147 7 17 0.000016913 0.000065097 0.000050332 8 1 -0.000014765 -0.000058657 0.000030228 9 1 0.000031461 -0.000007631 -0.000036075 10 17 0.000085258 -0.000012193 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193485 RMS 0.000070639 Leave Link 716 at Sat Feb 6 19:54:32 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000114271 RMS 0.000042833 Search for a local minimum. Step number 44 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42833D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 37 36 38 39 40 41 42 43 44 DE= -2.64D-06 DEPred=-2.26D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.6225D+00 5.2112D-02 Trust test= 1.17D+00 RLast= 1.74D-02 DXMaxT set to 9.65D-01 Eigenvalues --- 0.00650 0.01841 0.02393 0.02747 0.03297 Eigenvalues --- 0.04044 0.04661 0.05917 0.07227 0.07976 Eigenvalues --- 0.08430 0.10279 0.11268 0.12961 0.13527 Eigenvalues --- 0.14425 0.19172 0.21498 0.24401 0.26913 Eigenvalues --- 0.30885 0.37260 0.37478 0.418251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.45603008D-07. DIIS coeffs: 1.35457 -0.33250 -0.09242 0.11686 -0.04652 Iteration 1 RMS(Cart)= 0.00100347 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37229 -0.00004 -0.00067 0.00013 -0.00054 4.37175 R2 4.27298 0.00003 0.00034 -0.00026 0.00008 4.27306 R3 4.20865 -0.00009 -0.00080 -0.00008 -0.00087 4.20778 R4 3.52300 0.00011 0.00020 0.00037 0.00057 3.52358 R5 3.60651 0.00005 0.00078 0.00004 0.00083 3.60733 R6 2.68822 -0.00006 0.00017 -0.00035 -0.00019 2.68803 R7 3.45486 0.00006 0.00005 0.00012 0.00016 3.45502 R8 2.04273 0.00002 0.00011 0.00000 0.00011 2.04284 R9 2.04028 -0.00001 0.00005 -0.00003 0.00002 2.04030 R10 3.47492 0.00006 -0.00020 0.00017 -0.00003 3.47489 A1 1.65830 -0.00003 0.00014 0.00005 0.00019 1.65850 A2 1.67753 0.00002 0.00027 -0.00018 0.00009 1.67762 A3 1.86666 0.00000 0.00000 -0.00063 -0.00063 1.86603 A4 2.63926 -0.00004 -0.00008 -0.00079 -0.00086 2.63839 A5 1.68255 0.00007 0.00052 0.00049 0.00101 1.68356 A6 1.54898 0.00004 -0.00012 0.00028 0.00016 1.54915 A7 1.96399 -0.00006 -0.00079 -0.00043 -0.00122 1.96277 A8 1.69901 -0.00001 -0.00028 0.00023 -0.00005 1.69896 A9 2.05767 0.00007 0.00076 0.00064 0.00140 2.05907 A10 1.92115 -0.00005 -0.00096 -0.00035 -0.00132 1.91984 A11 2.12190 0.00003 0.00055 -0.00021 0.00034 2.12224 A12 2.10371 -0.00001 -0.00025 0.00034 0.00009 2.10380 A13 1.92982 -0.00002 -0.00025 -0.00023 -0.00047 1.92936 A14 1.95191 -0.00004 -0.00053 0.00005 -0.00048 1.95143 A15 2.19482 -0.00001 0.00015 -0.00032 -0.00017 2.19465 A16 2.05042 0.00005 0.00022 0.00024 0.00046 2.05089 A17 2.11528 -0.00007 -0.00017 0.00002 -0.00015 2.11513 A18 1.90278 0.00003 0.00030 -0.00008 0.00022 1.90300 D1 1.14170 0.00002 -0.00019 0.00039 0.00020 1.14190 D2 -1.09368 0.00003 0.00042 0.00049 0.00090 -1.09277 D3 2.83898 0.00001 0.00014 0.00050 0.00064 2.83961 D4 0.60360 0.00002 0.00074 0.00060 0.00134 0.60494 D5 -0.67868 0.00002 -0.00018 0.00110 0.00092 -0.67776 D6 -2.91406 0.00003 0.00042 0.00120 0.00163 -2.91243 D7 -1.90535 -0.00003 0.00044 -0.00027 0.00017 -1.90519 D8 2.00156 0.00000 0.00047 0.00022 0.00069 2.00225 D9 -0.19223 -0.00002 0.00051 0.00015 0.00066 -0.19156 D10 -2.56850 0.00000 0.00055 0.00064 0.00119 -2.56731 D11 2.33155 -0.00001 0.00047 0.00052 0.00099 2.33254 D12 -0.04473 0.00001 0.00050 0.00101 0.00152 -0.04321 D13 -2.54607 0.00004 0.00014 0.00084 0.00099 -2.54508 D14 -0.13557 0.00007 0.00079 0.00108 0.00187 -0.13370 D15 0.02451 0.00001 0.00019 0.00058 0.00077 0.02528 D16 2.43501 0.00004 0.00083 0.00082 0.00165 2.43666 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002819 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-4.529560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:54:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.950020 0.351655 -0.208315 2 17 0 -1.038673 -1.361190 1.344187 3 17 0 -3.152501 0.274413 -0.714440 4 17 0 1.093496 -0.114576 -0.959774 5 6 0 -1.010037 1.952438 0.745943 6 6 0 -0.955543 2.208227 -0.652254 7 17 0 0.394722 2.347475 1.847464 8 1 0 -1.945612 2.028332 1.282185 9 1 0 -1.872308 2.500869 -1.141756 10 17 0 0.445034 3.138990 -1.396143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313430 0.000000 3 Cl 2.261206 3.373635 0.000000 4 Cl 2.226661 3.377637 4.270831 0.000000 5 C 1.864596 3.367321 3.088468 3.406886 0.000000 6 C 1.908919 4.090651 2.927478 3.112643 1.422446 7 Cl 3.165100 4.007756 4.841873 3.798758 1.828319 8 H 2.454393 3.509309 2.918788 4.342190 1.081026 9 H 2.518144 4.668014 2.603574 3.958492 2.146554 10 Cl 3.335618 5.473794 4.648954 3.346134 2.848451 6 7 8 9 10 6 C 0.000000 7 Cl 2.844503 0.000000 8 H 2.180517 2.428695 0.000000 9 H 1.079680 3.754783 2.470659 0.000000 10 Cl 1.838833 3.339164 3.757951 2.417020 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8183818 0.5480695 0.5038487 Leave Link 202 at Sat Feb 6 19:54:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1228.5607593218 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:54:32 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:54:33 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:54:33 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:54:33 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26758221955 DIIS: error= 9.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26758221955 IErMin= 1 ErrMin= 9.67D-05 ErrMax= 9.67D-05 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=3.00D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26758359219 Delta-E= -0.000001372642 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26758359219 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01 0.988D+00 Coeff: 0.115D-01 0.988D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.38D-06 MaxDP=1.86D-04 DE=-1.37D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26758331974 Delta-E= 0.000000272454 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26758359219 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 4.87D-08 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: -0.327D-02 0.807D+00 0.196D+00 Coeff-En: 0.000D+00 0.799D+00 0.201D+00 Coeff: -0.157D-02 0.803D+00 0.199D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=1.26D-04 DE= 2.72D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26758362757 Delta-E= -0.000000307833 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26758362757 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 4.71D-05 EMaxC= 1.00D-01 BMatC= 9.62D-08 BMatP= 4.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-02 0.506D+00 0.198D+00 0.303D+00 Coeff: -0.696D-02 0.506D+00 0.198D+00 0.303D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=4.23D-05 DE=-3.08D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26758369712 Delta-E= -0.000000069545 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26758369712 IErMin= 5 ErrMin= 5.31D-06 ErrMax= 5.31D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 4.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02-0.247D-02 0.120D-01 0.124D+00 0.867D+00 Coeff: -0.120D-02-0.247D-02 0.120D-01 0.124D+00 0.867D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=2.40D-05 DE=-6.95D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26758370812 Delta-E= -0.000000011007 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26758370812 IErMin= 6 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 8.87D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.949D-03-0.127D+00-0.370D-01-0.291D-02 0.511D+00 0.655D+00 Coeff: 0.949D-03-0.127D+00-0.370D-01-0.291D-02 0.511D+00 0.655D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.77D-05 DE=-1.10D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26758371353 Delta-E= -0.000000005402 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26758371353 IErMin= 7 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 8.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-03-0.348D-01-0.695D-02-0.632D-01-0.253D+00 0.163D+00 Coeff-Com: 0.119D+01 Coeff: 0.870D-03-0.348D-01-0.695D-02-0.632D-01-0.253D+00 0.163D+00 Coeff: 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=2.37D-05 DE=-5.40D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26758371697 Delta-E= -0.000000003445 Rises=F Damp=F DIIS: error= 9.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26758371697 IErMin= 8 ErrMin= 9.99D-07 ErrMax= 9.99D-07 EMaxC= 1.00D-01 BMatC= 9.58D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-04 0.305D-01 0.110D-01-0.357D-01-0.343D+00-0.138D+00 Coeff-Com: 0.711D+00 0.765D+00 Coeff: 0.810D-04 0.305D-01 0.110D-01-0.357D-01-0.343D+00-0.138D+00 Coeff: 0.711D+00 0.765D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.30D-07 MaxDP=1.27D-05 DE=-3.45D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26758371766 Delta-E= -0.000000000693 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26758371766 IErMin= 9 ErrMin= 3.69D-07 ErrMax= 3.69D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 9.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03 0.197D-01 0.413D-02 0.205D-02-0.733D-01-0.718D-01 Coeff-Com: -0.186D-02 0.286D+00 0.836D+00 Coeff: -0.181D-03 0.197D-01 0.413D-02 0.205D-02-0.733D-01-0.718D-01 Coeff: -0.186D-02 0.286D+00 0.836D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=4.03D-06 DE=-6.93D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26758371773 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26758371773 IErMin=10 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-04 0.417D-02 0.744D-03 0.345D-02 0.831D-02-0.130D-01 Coeff-Com: -0.639D-01 0.221D-01 0.285D+00 0.753D+00 Coeff: -0.703D-04 0.417D-02 0.744D-03 0.345D-02 0.831D-02-0.130D-01 Coeff: -0.639D-01 0.221D-01 0.285D+00 0.753D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=8.36D-07 DE=-6.46D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26758371772 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 9.25D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3868.26758371773 IErMin=11 ErrMin= 9.25D-08 ErrMax= 9.25D-08 EMaxC= 1.00D-01 BMatC= 5.63D-13 BMatP= 1.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.329D-02-0.551D-03 0.113D-02 0.253D-01 0.123D-01 Coeff-Com: -0.301D-01-0.753D-01-0.933D-01 0.430D+00 0.734D+00 Coeff: 0.105D-04-0.329D-02-0.551D-03 0.113D-02 0.253D-01 0.123D-01 Coeff: -0.301D-01-0.753D-01-0.933D-01 0.430D+00 0.734D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=5.76D-07 DE= 8.19D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26758371774 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 5.03D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26758371774 IErMin=12 ErrMin= 5.03D-08 ErrMax= 5.03D-08 EMaxC= 1.00D-01 BMatC= 9.82D-14 BMatP= 5.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04-0.153D-02-0.266D-03 0.246D-03 0.583D-02 0.526D-02 Coeff-Com: 0.258D-03-0.242D-01-0.688D-01-0.105D-01 0.174D+00 0.920D+00 Coeff: 0.128D-04-0.153D-02-0.266D-03 0.246D-03 0.583D-02 0.526D-02 Coeff: 0.258D-03-0.242D-01-0.688D-01-0.105D-01 0.174D+00 0.920D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=3.37D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26758371773 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26758371774 IErMin=13 ErrMin= 3.06D-08 ErrMax= 3.06D-08 EMaxC= 1.00D-01 BMatC= 5.09D-14 BMatP= 9.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-05 0.101D-02 0.226D-03-0.532D-03-0.115D-01-0.429D-02 Coeff-Com: 0.189D-01 0.288D-01 0.722D-02-0.258D+00-0.337D+00 0.584D+00 Coeff-Com: 0.971D+00 Coeff: 0.194D-05 0.101D-02 0.226D-03-0.532D-03-0.115D-01-0.429D-02 Coeff: 0.189D-01 0.288D-01 0.722D-02-0.258D+00-0.337D+00 0.584D+00 Coeff: 0.971D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=3.67D-07 DE= 1.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26758371773 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.55D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -3868.26758371774 IErMin=14 ErrMin= 9.55D-09 ErrMax= 9.55D-09 EMaxC= 1.00D-01 BMatC= 8.52D-15 BMatP= 5.09D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-05 0.659D-03 0.144D-03-0.254D-03-0.430D-02-0.276D-02 Coeff-Com: 0.540D-02 0.135D-01 0.176D-01-0.787D-01-0.144D+00-0.112D-02 Coeff-Com: 0.317D+00 0.877D+00 Coeff: -0.237D-05 0.659D-03 0.144D-03-0.254D-03-0.430D-02-0.276D-02 Coeff: 0.540D-02 0.135D-01 0.176D-01-0.787D-01-0.144D+00-0.112D-02 Coeff: 0.317D+00 0.877D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.57D-09 MaxDP=1.12D-07 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26758372 A.U. after 14 cycles Convg = 0.6569D-08 -V/T = 2.0037 KE= 3.854133202576D+03 PE=-1.168020222284D+04 EE= 2.729240677221D+03 Leave Link 502 at Sat Feb 6 19:54:55 2010, MaxMem= 33554432 cpu: 22.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:54:55 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:54:55 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:55:01 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.35269714D-01 5.45062268D-01-5.72521151D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000030943 -0.000000121 -0.000025809 2 17 -0.000020937 -0.000001469 0.000000296 3 17 -0.000018999 -0.000004660 -0.000011934 4 17 -0.000004009 -0.000000414 0.000008535 5 6 0.000052493 0.000043211 -0.000031934 6 6 -0.000134184 -0.000027266 0.000095439 7 17 0.000003000 0.000016579 -0.000005955 8 1 -0.000006592 -0.000026281 -0.000009318 9 1 0.000030510 0.000004994 -0.000014977 10 17 0.000067775 -0.000004573 -0.000004345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134184 RMS 0.000037917 Leave Link 716 at Sat Feb 6 19:55:01 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000066355 RMS 0.000020306 Search for a local minimum. Step number 45 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20306D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 37 36 38 39 40 41 42 43 44 45 DE= -6.21D-07 DEPred=-4.53D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.51D-03 DXMaxT set to 9.65D-01 Eigenvalues --- 0.00565 0.01920 0.02349 0.02615 0.03068 Eigenvalues --- 0.03929 0.04093 0.05996 0.07682 0.08047 Eigenvalues --- 0.08331 0.10658 0.11467 0.13213 0.13510 Eigenvalues --- 0.14151 0.18755 0.21427 0.23460 0.26886 Eigenvalues --- 0.30964 0.37250 0.37560 0.434971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-5.00098196D-08. DIIS coeffs: 1.47933 -0.50021 -0.05272 0.08625 -0.01266 Iteration 1 RMS(Cart)= 0.00054701 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37175 0.00000 -0.00017 0.00011 -0.00006 4.37169 R2 4.27306 0.00002 0.00000 0.00034 0.00034 4.27340 R3 4.20778 -0.00001 -0.00027 0.00005 -0.00021 4.20757 R4 3.52358 0.00003 0.00038 -0.00017 0.00021 3.52378 R5 3.60733 -0.00002 0.00017 -0.00009 0.00007 3.60741 R6 2.68803 -0.00007 -0.00017 -0.00001 -0.00018 2.68785 R7 3.45502 0.00000 0.00008 0.00001 0.00009 3.45511 R8 2.04284 0.00000 0.00001 0.00000 0.00001 2.04286 R9 2.04030 -0.00001 0.00000 -0.00006 -0.00006 2.04024 R10 3.47489 0.00005 0.00010 0.00015 0.00025 3.47514 A1 1.65850 -0.00001 -0.00009 -0.00006 -0.00015 1.65835 A2 1.67762 0.00001 0.00010 0.00003 0.00014 1.67776 A3 1.86603 0.00001 -0.00019 0.00005 -0.00014 1.86589 A4 2.63839 -0.00001 -0.00031 0.00007 -0.00024 2.63815 A5 1.68356 0.00003 0.00016 0.00024 0.00039 1.68395 A6 1.54915 0.00001 -0.00011 -0.00002 -0.00012 1.54902 A7 1.96277 -0.00002 -0.00022 -0.00017 -0.00039 1.96238 A8 1.69896 0.00000 0.00019 0.00003 0.00022 1.69919 A9 2.05907 0.00000 0.00047 -0.00003 0.00043 2.05950 A10 1.91984 0.00000 -0.00046 -0.00015 -0.00061 1.91923 A11 2.12224 0.00000 -0.00001 0.00011 0.00010 2.12234 A12 2.10380 -0.00001 0.00015 -0.00012 0.00003 2.10383 A13 1.92936 0.00001 -0.00010 0.00009 -0.00001 1.92935 A14 1.95143 0.00001 -0.00012 0.00020 0.00008 1.95151 A15 2.19465 -0.00004 -0.00024 -0.00024 -0.00048 2.19417 A16 2.05089 0.00003 0.00027 0.00023 0.00050 2.05139 A17 2.11513 -0.00004 -0.00010 -0.00015 -0.00025 2.11488 A18 1.90300 0.00002 0.00007 0.00000 0.00007 1.90308 D1 1.14190 0.00002 0.00052 0.00011 0.00063 1.14252 D2 -1.09277 0.00001 0.00069 0.00015 0.00084 -1.09193 D3 2.83961 0.00001 0.00045 0.00013 0.00057 2.84018 D4 0.60494 0.00000 0.00062 0.00017 0.00079 0.60573 D5 -0.67776 0.00001 0.00058 0.00012 0.00070 -0.67706 D6 -2.91243 0.00000 0.00076 0.00016 0.00092 -2.91151 D7 -1.90519 0.00000 0.00044 0.00032 0.00076 -1.90443 D8 2.00225 0.00000 0.00081 0.00034 0.00115 2.00340 D9 -0.19156 -0.00001 -0.00001 0.00017 0.00016 -0.19141 D10 -2.56731 0.00000 0.00036 0.00019 0.00055 -2.56676 D11 2.33254 -0.00001 0.00012 0.00011 0.00023 2.33277 D12 -0.04321 0.00000 0.00049 0.00013 0.00062 -0.04259 D13 -2.54508 0.00001 0.00038 0.00009 0.00047 -2.54461 D14 -0.13370 0.00003 0.00076 0.00023 0.00099 -0.13271 D15 0.02528 0.00001 0.00043 0.00027 0.00070 0.02598 D16 2.43666 0.00003 0.00081 0.00041 0.00122 2.43788 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001420 0.001800 YES RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-9.959836D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3134 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2612 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2267 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8646 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9089 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4224 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.8283 -DE/DX = 0.0 ! ! R8 R(5,8) 1.081 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0797 -DE/DX = 0.0 ! ! R10 R(6,10) 1.8388 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.025 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.1205 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.9154 -DE/DX = 0.0 ! ! A4 A(2,1,6) 151.1689 -DE/DX = 0.0 ! ! A5 A(3,1,5) 96.4609 -DE/DX = 0.0 ! ! A6 A(3,1,6) 88.7595 -DE/DX = 0.0 ! ! A7 A(4,1,5) 112.4587 -DE/DX = 0.0 ! ! A8 A(4,1,6) 97.3433 -DE/DX = 0.0 ! ! A9 A(1,5,7) 117.9758 -DE/DX = 0.0 ! ! A10 A(1,5,8) 109.9986 -DE/DX = 0.0 ! ! A11 A(6,5,7) 121.5954 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.539 -DE/DX = 0.0 ! ! A13 A(7,5,8) 110.5441 -DE/DX = 0.0 ! ! A14 A(1,6,9) 111.8085 -DE/DX = 0.0 ! ! A15 A(1,6,10) 125.7442 -DE/DX = 0.0 ! ! A16 A(5,6,9) 117.5071 -DE/DX = 0.0 ! ! A17 A(5,6,10) 121.1881 -DE/DX = 0.0 ! ! A18 A(9,6,10) 109.0341 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) 65.4259 -DE/DX = 0.0 ! ! D2 D(2,1,5,8) -62.6114 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 162.6977 -DE/DX = 0.0 ! ! D4 D(3,1,5,8) 34.6605 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) -38.8328 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) -166.87 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -109.1591 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 114.7206 -DE/DX = 0.0 ! ! D9 D(3,1,6,9) -10.9758 -DE/DX = 0.0 ! ! D10 D(3,1,6,10) -147.0961 -DE/DX = 0.0 ! ! D11 D(4,1,6,9) 133.6445 -DE/DX = 0.0 ! ! D12 D(4,1,6,10) -2.4758 -DE/DX = 0.0 ! ! D13 D(7,5,6,9) -145.8224 -DE/DX = 0.0 ! ! D14 D(7,5,6,10) -7.6605 -DE/DX = 0.0 ! ! D15 D(8,5,6,9) 1.4485 -DE/DX = 0.0 ! ! D16 D(8,5,6,10) 139.6104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.709 Angstoms. Leave Link 103 at Sat Feb 6 19:55:01 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.950020 0.351655 -0.208315 2 17 0 -1.038673 -1.361190 1.344187 3 17 0 -3.152501 0.274413 -0.714440 4 17 0 1.093496 -0.114576 -0.959774 5 6 0 -1.010037 1.952438 0.745943 6 6 0 -0.955543 2.208227 -0.652254 7 17 0 0.394722 2.347475 1.847464 8 1 0 -1.945612 2.028332 1.282185 9 1 0 -1.872308 2.500869 -1.141756 10 17 0 0.445034 3.138990 -1.396143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313430 0.000000 3 Cl 2.261206 3.373635 0.000000 4 Cl 2.226661 3.377637 4.270831 0.000000 5 C 1.864596 3.367321 3.088468 3.406886 0.000000 6 C 1.908919 4.090651 2.927478 3.112643 1.422446 7 Cl 3.165100 4.007756 4.841873 3.798758 1.828319 8 H 2.454393 3.509309 2.918788 4.342190 1.081026 9 H 2.518144 4.668014 2.603574 3.958492 2.146554 10 Cl 3.335618 5.473794 4.648954 3.346134 2.848451 6 7 8 9 10 6 C 0.000000 7 Cl 2.844503 0.000000 8 H 2.180517 2.428695 0.000000 9 H 1.079680 3.754783 2.470659 0.000000 10 Cl 1.838833 3.339164 3.757951 2.417020 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8183818 0.5480695 0.5038487 Leave Link 202 at Sat Feb 6 19:55:01 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.01417-100.72176-100.70885-100.65441-100.64312 Alpha occ. eigenvalues -- -100.61591 -35.65359 -31.01227 -31.00483 -30.99077 Alpha occ. eigenvalues -- -10.11630 -10.09819 -9.28942 -9.27664 -9.22032 Alpha occ. eigenvalues -- -9.20926 -9.18108 -7.06287 -7.05105 -7.05040 Alpha occ. eigenvalues -- -7.05021 -7.03827 -7.03799 -6.99030 -6.98369 Alpha occ. eigenvalues -- -6.98267 -6.97914 -6.97282 -6.97113 -6.95035 Alpha occ. eigenvalues -- -6.94505 -6.94386 -3.99498 -2.57454 -2.56419 Alpha occ. eigenvalues -- -2.53552 -0.78584 -0.73057 -0.66392 -0.63969 Alpha occ. eigenvalues -- -0.63381 -0.60185 -0.48558 -0.41813 -0.35863 Alpha occ. eigenvalues -- -0.30677 -0.29642 -0.24829 -0.24271 -0.23278 Alpha occ. eigenvalues -- -0.21980 -0.21858 -0.20420 -0.20077 -0.19216 Alpha occ. eigenvalues -- -0.18952 -0.18431 -0.17135 -0.16486 -0.14924 Alpha occ. eigenvalues -- -0.14168 -0.13020 -0.12283 -0.11715 Alpha virt. eigenvalues -- -0.02164 0.05775 0.08349 0.15783 0.16109 Alpha virt. eigenvalues -- 0.18109 0.20210 0.21423 0.26418 0.31101 Alpha virt. eigenvalues -- 0.32848 0.35682 0.39134 0.40670 0.43914 Alpha virt. eigenvalues -- 0.60994 0.64072 0.65610 0.67835 0.68657 Alpha virt. eigenvalues -- 0.70373 0.71093 0.73684 0.74369 0.75300 Alpha virt. eigenvalues -- 0.77984 0.78829 0.82733 0.84152 0.85766 Alpha virt. eigenvalues -- 0.87881 0.90508 0.92029 0.93262 0.95548 Alpha virt. eigenvalues -- 0.97799 1.00120 1.01802 1.03500 1.12160 Alpha virt. eigenvalues -- 1.14640 1.21649 1.34292 1.83915 1.92509 Alpha virt. eigenvalues -- 2.00180 3.17085 3.21500 3.22798 3.34808 Alpha virt. eigenvalues -- 3.36654 23.53959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.144455 0.253164 0.153521 0.174364 -0.143948 -0.096084 2 Cl 0.253164 17.265808 -0.034632 -0.031224 -0.014605 -0.000625 3 Cl 0.153521 -0.034632 17.313883 -0.002106 -0.023894 -0.025679 4 Cl 0.174364 -0.031224 -0.002106 17.260518 -0.013594 -0.011679 5 C -0.143948 -0.014605 -0.023894 -0.013594 6.538150 -0.112678 6 C -0.096084 -0.000625 -0.025679 -0.011679 -0.112678 6.432840 7 Cl -0.062763 -0.001268 0.000488 0.001528 0.154819 -0.048128 8 H -0.034429 -0.002382 0.007842 -0.000153 0.316138 -0.022923 9 H -0.030812 -0.000062 0.003094 0.000786 -0.026014 0.313322 10 Cl -0.053350 -0.000006 0.001800 -0.011499 -0.052146 0.162621 7 8 9 10 1 Ni -0.062763 -0.034429 -0.030812 -0.053350 2 Cl -0.001268 -0.002382 -0.000062 -0.000006 3 Cl 0.000488 0.007842 0.003094 0.001800 4 Cl 0.001528 -0.000153 0.000786 -0.011499 5 C 0.154819 0.316138 -0.026014 -0.052146 6 C -0.048128 -0.022923 0.313322 0.162621 7 Cl 16.915519 -0.038105 0.001677 0.007387 8 H -0.038105 0.460553 0.000304 0.001384 9 H 0.001677 0.000304 0.477970 -0.044132 10 Cl 0.007387 0.001384 -0.044132 16.959669 Mulliken atomic charges: 1 1 Ni 0.695881 2 Cl -0.434168 3 Cl -0.394317 4 Cl -0.366941 5 C -0.622227 6 C -0.590986 7 Cl 0.068847 8 H 0.311772 9 H 0.303868 10 Cl 0.028271 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.695881 2 Cl -0.434168 3 Cl -0.394317 4 Cl -0.366941 5 C -0.310455 6 C -0.287118 7 Cl 0.068847 8 H 0.000000 9 H 0.000000 10 Cl 0.028271 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3004.9530 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3772 Y= 1.3854 Z= -0.1455 Tot= 2.7553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.9391 YY= -106.0542 ZZ= -103.0788 XY= -7.5239 XZ= 1.0408 YZ= 5.8946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2484 YY= 1.6365 ZZ= 4.6119 XY= -7.5239 XZ= 1.0408 YZ= 5.8946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 235.9081 YYY= -277.1582 ZZZ= -0.3864 XYY= 51.6448 XXY= -76.2265 XXZ= 14.0606 XZZ= 61.6062 YZZ= -86.7504 YYZ= -0.5884 XYZ= -6.0636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1502.6299 YYYY= -1909.4391 ZZZZ= -855.9118 XXXY= -7.9263 XXXZ= -38.6622 YYYX= -37.2369 YYYZ= 105.0704 ZZZX= 5.5919 ZZZY= 94.4832 XXYY= -499.3058 XXZZ= -361.2688 YYZZ= -463.5683 XXYZ= 40.8449 YYXZ= 5.6766 ZZXY= -11.7413 N-N= 1.228560759322D+03 E-N=-1.168020222173D+04 KE= 3.854133202576D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:55:01 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\3-21G\C2H2Cl5Ni1(1-)\CSY07\06-Feb-2010 \0\\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm\\Ini tial opt and freq check\\-1,1\Ni,-0.9500195569,0.3516548376,-0.2083149 837\Cl,-1.0386726433,-1.361190401,1.344186842\Cl,-3.1525009041,0.27441 34046,-0.7144401474\Cl,1.0934963864,-0.1145756551,-0.9597740636\C,-1.0 100372064,1.9524379625,0.7459433284\C,-0.955542969,2.2082272667,-0.652 2539225\Cl,0.3947221638,2.3474749742,1.8474642897\H,-1.9456124471,2.02 83320167,1.2821854284\H,-1.8723077951,2.500868637,-1.1417559789\Cl,0.4 450339818,3.1389901569,-1.3961431126\\Version=EM64L-GDVRevH.01\HF=-386 8.2675837\RMSD=6.569e-09\RMSF=3.792e-05\Dipole=-0.2639863,2.2143666,-0 .102907\Quadrupole=-4.6455308,1.2166884,3.4288424,-5.5938394,0.7738098 ,4.3824723\PG=C01 [X(C2H2Cl5Ni1)]\\@ The archive entry for this job was punched. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Leave Link 9999 at Sat Feb 6 19:55:01 2010, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 26 minutes 18.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:55:01 2010. (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/6=50,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/12=2,15=1,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/6=50,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Sat Feb 6 19:55:01 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/6.chk Charge = -1 Multiplicity = 1 Ni,0,-0.9500195569,0.3516548376,-0.2083149837 Cl,0,-1.0386726433,-1.361190401,1.344186842 Cl,0,-3.1525009041,0.2744134046,-0.7144401474 Cl,0,1.0934963864,-0.1145756551,-0.9597740636 C,0,-1.0100372064,1.9524379625,0.7459433284 C,0,-0.955542969,2.2082272667,-0.6522539225 Cl,0,0.3947221638,2.3474749742,1.8474642897 H,0,-1.9456124471,2.0283320167,1.2821854284 H,0,-1.8723077951,2.500868637,-1.1417559789 Cl,0,0.4450339818,3.1389901569,-1.3961431126 Recover connectivity data from disk. 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 10 IAtWgt= 58 35 35 35 12 12 35 1 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 1.0078250 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 0 3 1 1 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -14.2400000 -1.0000000 -1.0000000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 2.7928460 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:55:02 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3134 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2612 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2267 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8646 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9089 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4224 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.8283 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.081 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0797 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.8388 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.025 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 96.1205 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 106.9154 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 151.1689 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 96.4609 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 88.7595 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 112.4587 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 97.3433 calculate D2E/DX2 analytically ! ! A9 A(1,5,7) 117.9758 calculate D2E/DX2 analytically ! ! A10 A(1,5,8) 109.9986 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 121.5954 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 120.539 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 110.5441 calculate D2E/DX2 analytically ! ! A14 A(1,6,9) 111.8085 calculate D2E/DX2 analytically ! ! A15 A(1,6,10) 125.7442 calculate D2E/DX2 analytically ! ! A16 A(5,6,9) 117.5071 calculate D2E/DX2 analytically ! ! A17 A(5,6,10) 121.1881 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 109.0341 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) 65.4259 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,8) -62.6114 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 162.6977 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,8) 34.6605 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) -38.8328 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) -166.87 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,9) -109.1591 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 114.7206 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,9) -10.9758 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,10) -147.0961 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,9) 133.6445 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,10) -2.4758 calculate D2E/DX2 analytically ! ! D13 D(7,5,6,9) -145.8224 calculate D2E/DX2 analytically ! ! D14 D(7,5,6,10) -7.6605 calculate D2E/DX2 analytically ! ! D15 D(8,5,6,9) 1.4485 calculate D2E/DX2 analytically ! ! D16 D(8,5,6,10) 139.6104 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:55:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.950020 0.351655 -0.208315 2 17 0 -1.038673 -1.361190 1.344187 3 17 0 -3.152501 0.274413 -0.714440 4 17 0 1.093496 -0.114576 -0.959774 5 6 0 -1.010037 1.952438 0.745943 6 6 0 -0.955543 2.208227 -0.652254 7 17 0 0.394722 2.347475 1.847464 8 1 0 -1.945612 2.028332 1.282185 9 1 0 -1.872308 2.500869 -1.141756 10 17 0 0.445034 3.138990 -1.396143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313430 0.000000 3 Cl 2.261206 3.373635 0.000000 4 Cl 2.226661 3.377637 4.270831 0.000000 5 C 1.864596 3.367321 3.088468 3.406886 0.000000 6 C 1.908919 4.090651 2.927478 3.112643 1.422446 7 Cl 3.165100 4.007756 4.841873 3.798758 1.828319 8 H 2.454393 3.509309 2.918788 4.342190 1.081026 9 H 2.518144 4.668014 2.603574 3.958492 2.146554 10 Cl 3.335618 5.473794 4.648954 3.346134 2.848451 6 7 8 9 10 6 C 0.000000 7 Cl 2.844503 0.000000 8 H 2.180517 2.428695 0.000000 9 H 1.079680 3.754783 2.470659 0.000000 10 Cl 1.838833 3.339164 3.757951 2.417020 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8183818 0.5480695 0.5038487 Leave Link 202 at Sat Feb 6 19:55:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1228.5607593218 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:55:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:55:02 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:55:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/6.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:55:02 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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. Cycle 1 Pass 1 IDiag 1: E= -3868.26758371774 DIIS: error= 4.19D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26758371774 IErMin= 1 ErrMin= 4.19D-09 ErrMax= 4.19D-09 EMaxC= 1.00D-01 BMatC= 1.77D-15 BMatP= 1.77D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.85D-09 MaxDP=2.78D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26758372 A.U. after 1 cycles Convg = 0.1854D-08 -V/T = 2.0037 KE= 3.854133203571D+03 PE=-1.168020222273D+04 EE= 2.729240676117D+03 Leave Link 502 at Sat Feb 6 19:55:05 2010, MaxMem= 33554432 cpu: 3.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 116 NOA= 64 NOB= 64 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.11181513D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95509854D-01 Leave Link 801 at Sat Feb 6 19:55:06 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Leave Link 1101 at Sat Feb 6 19:55:06 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Feb 6 19:55:06 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 33554349. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sat Feb 6 19:55:41 2010, MaxMem= 33554432 cpu: 34.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 33554328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=23851456. 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. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.01D-14 3.03D-09 XBig12= 1.96D+02 7.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.01D-14 3.03D-09 XBig12= 1.08D+02 3.70D+00. 30 vectors produced by pass 2 Test12= 1.01D-14 3.03D-09 XBig12= 1.73D+00 2.39D-01. 30 vectors produced by pass 3 Test12= 1.01D-14 3.03D-09 XBig12= 1.39D-02 2.52D-02. 30 vectors produced by pass 4 Test12= 1.01D-14 3.03D-09 XBig12= 4.27D-05 1.37D-03. 30 vectors produced by pass 5 Test12= 1.01D-14 3.03D-09 XBig12= 7.82D-08 5.76D-05. 12 vectors produced by pass 6 Test12= 1.01D-14 3.03D-09 XBig12= 1.14D-10 1.87D-06. 3 vectors produced by pass 7 Test12= 1.01D-14 3.03D-09 XBig12= 1.42D-13 4.96D-08. Inverted reduced A of dimension 195 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sat Feb 6 19:56:20 2010, MaxMem= 33554432 cpu: 38.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.01417-100.72176-100.70885-100.65441-100.64312 Alpha occ. eigenvalues -- -100.61591 -35.65359 -31.01227 -31.00483 -30.99077 Alpha occ. eigenvalues -- -10.11630 -10.09819 -9.28942 -9.27664 -9.22032 Alpha occ. eigenvalues -- -9.20926 -9.18108 -7.06287 -7.05105 -7.05040 Alpha occ. eigenvalues -- -7.05021 -7.03827 -7.03799 -6.99030 -6.98369 Alpha occ. eigenvalues -- -6.98267 -6.97914 -6.97282 -6.97113 -6.95035 Alpha occ. eigenvalues -- -6.94505 -6.94386 -3.99498 -2.57454 -2.56419 Alpha occ. eigenvalues -- -2.53552 -0.78584 -0.73057 -0.66392 -0.63969 Alpha occ. eigenvalues -- -0.63381 -0.60185 -0.48558 -0.41813 -0.35863 Alpha occ. eigenvalues -- -0.30677 -0.29642 -0.24830 -0.24271 -0.23278 Alpha occ. eigenvalues -- -0.21980 -0.21858 -0.20420 -0.20077 -0.19216 Alpha occ. eigenvalues -- -0.18952 -0.18431 -0.17135 -0.16486 -0.14924 Alpha occ. eigenvalues -- -0.14168 -0.13020 -0.12283 -0.11715 Alpha virt. eigenvalues -- -0.02164 0.05775 0.08349 0.15783 0.16109 Alpha virt. eigenvalues -- 0.18109 0.20210 0.21423 0.26418 0.31101 Alpha virt. eigenvalues -- 0.32848 0.35682 0.39134 0.40670 0.43914 Alpha virt. eigenvalues -- 0.60994 0.64072 0.65610 0.67835 0.68657 Alpha virt. eigenvalues -- 0.70373 0.71093 0.73684 0.74369 0.75300 Alpha virt. eigenvalues -- 0.77984 0.78829 0.82733 0.84152 0.85766 Alpha virt. eigenvalues -- 0.87881 0.90508 0.92029 0.93262 0.95548 Alpha virt. eigenvalues -- 0.97799 1.00120 1.01802 1.03500 1.12160 Alpha virt. eigenvalues -- 1.14640 1.21649 1.34292 1.83915 1.92509 Alpha virt. eigenvalues -- 2.00180 3.17085 3.21500 3.22798 3.34808 Alpha virt. eigenvalues -- 3.36654 23.53959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.144455 0.253164 0.153521 0.174364 -0.143948 -0.096084 2 Cl 0.253164 17.265808 -0.034632 -0.031224 -0.014605 -0.000625 3 Cl 0.153521 -0.034632 17.313883 -0.002106 -0.023894 -0.025679 4 Cl 0.174364 -0.031224 -0.002106 17.260518 -0.013594 -0.011679 5 C -0.143948 -0.014605 -0.023894 -0.013594 6.538150 -0.112678 6 C -0.096084 -0.000625 -0.025679 -0.011679 -0.112678 6.432840 7 Cl -0.062763 -0.001268 0.000488 0.001528 0.154819 -0.048128 8 H -0.034429 -0.002382 0.007842 -0.000153 0.316138 -0.022923 9 H -0.030812 -0.000062 0.003094 0.000786 -0.026014 0.313322 10 Cl -0.053350 -0.000006 0.001800 -0.011499 -0.052146 0.162621 7 8 9 10 1 Ni -0.062763 -0.034429 -0.030812 -0.053350 2 Cl -0.001268 -0.002382 -0.000062 -0.000006 3 Cl 0.000488 0.007842 0.003094 0.001800 4 Cl 0.001528 -0.000153 0.000786 -0.011499 5 C 0.154819 0.316138 -0.026014 -0.052146 6 C -0.048128 -0.022923 0.313322 0.162621 7 Cl 16.915519 -0.038105 0.001677 0.007387 8 H -0.038105 0.460553 0.000304 0.001384 9 H 0.001677 0.000304 0.477970 -0.044132 10 Cl 0.007387 0.001384 -0.044132 16.959669 Mulliken atomic charges: 1 1 Ni 0.695881 2 Cl -0.434168 3 Cl -0.394317 4 Cl -0.366941 5 C -0.622227 6 C -0.590986 7 Cl 0.068847 8 H 0.311772 9 H 0.303868 10 Cl 0.028271 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.695881 2 Cl -0.434168 3 Cl -0.394317 4 Cl -0.366941 5 C -0.310455 6 C -0.287118 7 Cl 0.068847 8 H 0.000000 9 H 0.000000 10 Cl 0.028271 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.561326 2 Cl -0.599298 3 Cl -0.538837 4 Cl -0.493570 5 C 0.481857 6 C 0.276408 7 Cl -0.360399 8 H 0.002990 9 H 0.029373 10 Cl -0.359851 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.561326 2 Cl -0.599298 3 Cl -0.538837 4 Cl -0.493570 5 C 0.484846 6 C 0.305782 7 Cl -0.360399 8 H 0.000000 9 H 0.000000 10 Cl -0.359851 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3004.9530 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3772 Y= 1.3854 Z= -0.1455 Tot= 2.7553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.9391 YY= -106.0542 ZZ= -103.0788 XY= -7.5239 XZ= 1.0408 YZ= 5.8946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2484 YY= 1.6365 ZZ= 4.6119 XY= -7.5239 XZ= 1.0408 YZ= 5.8946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 235.9081 YYY= -277.1582 ZZZ= -0.3864 XYY= 51.6448 XXY= -76.2265 XXZ= 14.0606 XZZ= 61.6062 YZZ= -86.7504 YYZ= -0.5884 XYZ= -6.0636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1502.6299 YYYY= -1909.4391 ZZZZ= -855.9118 XXXY= -7.9263 XXXZ= -38.6622 YYYX= -37.2369 YYYZ= 105.0704 ZZZX= 5.5919 ZZZY= 94.4832 XXYY= -499.3058 XXZZ= -361.2688 YYZZ= -463.5683 XXYZ= 40.8449 YYXZ= 5.6766 ZZXY= -11.7413 N-N= 1.228560759322D+03 E-N=-1.168020222650D+04 KE= 3.854133203571D+03 Exact polarizability: 112.806 12.865 106.310 -0.435 -11.612 93.852 Approx polarizability: 190.117 16.964 161.679 -1.592 -20.632 143.591 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:56:20 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:56:20 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:56:20 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:57:16 2010, MaxMem= 33554432 cpu: 56.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.35269538D-01 5.45062217D-01-5.72519516D-02 Polarizability= 1.12805549D+02 1.28654987D+01 1.06309942D+02 -4.35149150D-01-1.16124669D+01 9.38517164D+01 Full mass-weighted force constant matrix: Low frequencies --- -8.2096 -4.1111 -0.0069 0.0053 0.0064 5.7719 Low frequencies --- 58.5151 62.8978 117.7237 Diagonal vibrational polarizability: 17.0045592 20.7645489 22.0943254 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 58.5130 62.8788 117.7234 Red. masses -- 27.4029 22.5508 30.5557 Frc consts -- 0.0553 0.0525 0.2495 IR Inten -- 0.5444 0.3532 1.8433 Atom AN X Y Z X Y Z X Y Z 1 28 -0.02 0.00 0.09 -0.02 0.00 -0.04 -0.11 0.02 -0.11 2 17 -0.25 -0.31 -0.27 -0.11 0.31 0.31 0.28 0.18 0.07 3 17 -0.01 0.04 -0.04 0.07 -0.15 -0.36 -0.19 0.12 0.13 4 17 0.16 0.19 0.46 -0.01 0.00 0.00 0.11 0.40 0.28 5 6 0.18 0.01 0.08 0.12 -0.12 0.15 -0.09 -0.03 -0.14 6 6 -0.06 0.02 0.08 -0.09 0.03 0.16 0.01 -0.01 -0.15 7 17 0.33 0.06 -0.13 0.30 -0.27 -0.04 -0.11 -0.53 0.03 8 1 0.26 0.01 0.22 0.20 -0.19 0.30 -0.12 0.12 -0.22 9 1 -0.16 -0.02 0.23 -0.17 0.07 0.33 0.04 0.11 -0.14 10 17 -0.23 0.01 -0.23 -0.23 0.15 0.05 0.11 -0.19 -0.20 4 5 6 A A A Frequencies -- 131.3010 148.8133 150.2842 Red. masses -- 27.5274 34.0956 31.9424 Frc consts -- 0.2796 0.4449 0.4251 IR Inten -- 2.4491 0.5023 0.3576 Atom AN X Y Z X Y Z X Y Z 1 28 0.18 -0.08 -0.15 -0.12 -0.05 -0.10 -0.12 -0.02 -0.05 2 17 -0.36 0.12 0.04 0.47 -0.01 -0.05 -0.17 0.03 0.00 3 17 0.04 0.04 0.42 -0.19 0.21 -0.09 -0.13 -0.40 0.13 4 17 0.28 -0.15 0.05 -0.05 -0.43 0.40 -0.04 0.34 0.01 5 6 -0.07 -0.10 -0.20 -0.07 -0.05 -0.09 -0.04 0.00 -0.11 6 6 0.04 -0.07 -0.20 -0.07 0.00 -0.07 0.01 -0.01 -0.10 7 17 -0.13 -0.19 -0.12 0.05 0.05 -0.31 0.19 0.10 -0.42 8 1 -0.10 -0.14 -0.25 -0.03 -0.08 -0.01 0.03 0.05 -0.01 9 1 0.03 -0.18 -0.26 -0.04 0.01 -0.13 0.12 0.09 -0.25 10 17 -0.11 0.37 0.02 -0.04 0.28 0.28 0.35 -0.04 0.44 7 8 9 A A A Frequencies -- 165.9828 191.6868 224.2974 Red. masses -- 23.6163 15.7457 21.6101 Frc consts -- 0.3833 0.3409 0.6406 IR Inten -- 3.0265 3.1181 4.8319 Atom AN X Y Z X Y Z X Y Z 1 28 0.04 -0.28 -0.04 0.01 0.02 0.26 0.11 0.16 0.07 2 17 -0.03 -0.10 0.26 0.01 -0.23 0.14 -0.01 0.14 -0.15 3 17 -0.07 0.44 -0.11 0.16 0.07 -0.10 0.20 0.12 0.02 4 17 0.14 0.26 -0.14 -0.12 0.07 -0.07 0.13 -0.08 -0.03 5 6 0.04 -0.31 0.02 -0.20 0.20 -0.16 -0.34 0.06 0.12 6 6 -0.01 -0.27 0.02 0.06 0.01 -0.18 -0.35 0.03 0.12 7 17 -0.02 0.18 -0.11 -0.07 -0.21 -0.23 -0.05 -0.10 -0.27 8 1 0.05 -0.42 0.04 -0.21 0.47 -0.22 -0.26 0.03 0.25 9 1 -0.01 -0.31 0.02 0.12 -0.16 -0.40 -0.31 0.01 0.05 10 17 -0.10 -0.10 0.14 0.05 0.19 -0.04 -0.19 -0.39 0.21 10 11 12 A A A Frequencies -- 310.8132 326.7982 401.3193 Red. masses -- 31.1611 24.5274 33.2877 Frc consts -- 1.7736 1.5433 3.1587 IR Inten -- 9.3273 41.1436 55.2137 Atom AN X Y Z X Y Z X Y Z 1 28 -0.05 -0.08 -0.24 0.04 -0.26 0.29 0.55 0.12 -0.06 2 17 0.00 0.01 0.01 0.02 0.44 -0.40 -0.03 -0.06 0.05 3 17 0.63 0.08 0.17 -0.01 0.02 -0.03 -0.37 -0.03 -0.08 4 17 -0.52 0.13 0.22 -0.14 0.06 0.01 -0.45 0.08 0.15 5 6 0.08 -0.21 -0.03 0.04 -0.10 -0.05 0.03 -0.06 -0.03 6 6 -0.01 -0.07 -0.02 0.17 -0.31 -0.08 0.03 -0.12 -0.07 7 17 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.02 -0.04 -0.03 8 1 0.09 -0.30 0.00 0.02 0.01 -0.11 0.00 -0.33 -0.05 9 1 -0.01 0.09 0.09 0.17 -0.49 -0.19 0.00 -0.35 -0.14 10 17 -0.04 -0.03 0.02 -0.01 0.08 -0.01 -0.06 -0.07 0.04 13 14 15 A A A Frequencies -- 458.1699 543.7940 574.7810 Red. masses -- 6.6902 9.6227 5.9071 Frc consts -- 0.8274 1.6765 1.1498 IR Inten -- 8.3411 0.9266 2.7232 Atom AN X Y Z X Y Z X Y Z 1 28 0.03 -0.03 0.02 -0.06 0.18 0.00 -0.02 0.07 0.08 2 17 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 17 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 4 17 -0.01 0.00 0.01 0.02 0.00 -0.01 0.01 -0.01 -0.01 5 6 -0.05 -0.25 0.25 0.05 -0.24 0.23 0.41 -0.29 -0.22 6 6 -0.05 0.23 0.35 0.37 -0.55 0.07 -0.03 0.15 -0.15 7 17 -0.11 0.00 -0.13 -0.07 0.00 -0.08 -0.08 -0.01 -0.02 8 1 -0.06 -0.50 0.27 -0.01 0.01 0.08 0.39 -0.55 -0.22 9 1 -0.03 0.37 0.40 0.39 -0.47 0.09 -0.14 0.30 0.13 10 17 0.13 0.06 -0.12 -0.02 0.02 -0.02 -0.04 -0.03 0.05 16 17 18 A A A Frequencies -- 619.9236 758.9828 907.5775 Red. masses -- 8.5617 6.1157 1.0799 Frc consts -- 1.9386 2.0757 0.5241 IR Inten -- 101.4560 102.5416 4.8271 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.07 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.00 2 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.30 0.38 0.04 -0.32 -0.28 -0.14 0.01 0.06 0.00 6 6 0.42 0.20 0.23 0.36 0.29 0.01 0.00 0.03 0.03 7 17 -0.12 -0.03 -0.10 0.08 0.03 0.03 0.00 0.00 0.00 8 1 0.14 0.39 -0.25 -0.39 -0.01 -0.30 0.02 -0.71 0.12 9 1 0.28 -0.07 0.34 0.43 -0.13 -0.36 0.01 -0.59 -0.36 10 17 -0.12 -0.06 0.05 -0.08 -0.04 0.01 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1043.3270 1185.5782 1285.6075 Red. masses -- 1.2055 1.3995 1.1790 Frc consts -- 0.7731 1.1590 1.1481 IR Inten -- 28.2813 0.4045 8.5215 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.08 -0.01 0.00 0.00 -0.12 0.06 0.00 0.08 6 6 0.06 -0.06 -0.04 -0.03 -0.05 0.13 -0.06 -0.01 0.03 7 17 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.14 -0.67 -0.04 -0.35 -0.07 -0.70 -0.31 0.01 -0.55 9 1 0.11 0.65 0.28 -0.28 -0.28 0.44 0.38 0.26 -0.61 10 17 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1333.5351 3240.2497 3255.4595 Red. masses -- 2.6706 1.0851 1.0904 Frc consts -- 2.7981 6.7123 6.8086 IR Inten -- 28.6579 4.3046 2.4957 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.27 -0.06 0.01 0.04 -0.04 0.00 0.02 6 6 0.05 0.10 -0.26 0.03 -0.01 0.02 -0.06 0.02 -0.04 7 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.42 -0.09 -0.42 0.75 -0.07 -0.44 0.41 -0.04 -0.25 9 1 -0.48 -0.33 0.38 -0.41 0.13 -0.22 0.73 -0.24 0.41 10 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 258.79526 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2205.255723292.905873581.91115 X 0.55708 0.64474 -0.52343 Y 0.81510 -0.30386 0.49324 Z -0.15896 0.70142 0.69480 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03928 0.02630 0.02418 Rotational constants (GHZ): 0.81838 0.54807 0.50385 Zero-point vibrational energy 104657.7 (Joules/Mol) 25.01378 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.19 90.47 169.38 188.91 214.11 (Kelvin) 216.23 238.81 275.79 322.71 447.19 470.19 577.41 659.20 782.40 826.98 891.93 1092.01 1305.80 1501.11 1705.78 1849.70 1918.66 4661.99 4683.87 Zero-point correction= 0.039862 (Hartree/Particle) Thermal correction to Energy= 0.050790 Thermal correction to Enthalpy= 0.051734 Thermal correction to Gibbs Free Energy= 0.000668 Sum of electronic and zero-point Energies= -3868.227722 Sum of electronic and thermal Energies= -3868.216793 Sum of electronic and thermal Enthalpies= -3868.215849 Sum of electronic and thermal Free Energies= -3868.266915 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.871 34.469 107.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.552 Rotational 0.889 2.981 31.631 Vibrational 30.094 28.508 33.294 Vibration 1 0.596 1.974 4.507 Vibration 2 0.597 1.972 4.365 Vibration 3 0.608 1.935 3.137 Vibration 4 0.612 1.922 2.927 Vibration 5 0.618 1.904 2.687 Vibration 6 0.618 1.902 2.669 Vibration 7 0.624 1.884 2.480 Vibration 8 0.634 1.851 2.211 Vibration 9 0.649 1.804 1.924 Vibration 10 0.700 1.653 1.358 Vibration 11 0.710 1.622 1.276 Vibration 12 0.767 1.467 0.958 Vibration 13 0.816 1.343 0.771 Vibration 14 0.899 1.153 0.557 Vibration 15 0.931 1.086 0.495 Vibration 16 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.492677D+00 -0.307438 -0.707901 Total V=0 0.106604D+19 18.027772 41.510480 Vib (Bot) 0.164911D-14 -14.782750 -34.038540 Vib (Bot) 1 0.352978D+01 0.547748 1.261235 Vib (Bot) 2 0.328301D+01 0.516273 1.188761 Vib (Bot) 3 0.173682D+01 0.239755 0.552056 Vib (Bot) 4 0.155215D+01 0.190933 0.439640 Vib (Bot) 5 0.136304D+01 0.134508 0.309716 Vib (Bot) 6 0.134913D+01 0.130052 0.299457 Vib (Bot) 7 0.121571D+01 0.084831 0.195330 Vib (Bot) 8 0.104346D+01 0.018475 0.042540 Vib (Bot) 9 0.880280D+00 -0.055379 -0.127516 Vib (Bot) 10 0.608094D+00 -0.216029 -0.497426 Vib (Bot) 11 0.572870D+00 -0.241944 -0.557097 Vib (Bot) 12 0.443697D+00 -0.352914 -0.812614 Vib (Bot) 13 0.371795D+00 -0.429696 -0.989413 Vib (Bot) 14 0.290305D+00 -0.537146 -1.236825 Vib (Bot) 15 0.266498D+00 -0.574306 -1.322389 Vib (Bot) 16 0.235920D+00 -0.627235 -1.444261 Vib (V=0) 0.356829D+04 3.552460 8.179841 Vib (V=0) 1 0.406502D+01 0.609062 1.402418 Vib (V=0) 2 0.382087D+01 0.582162 1.340478 Vib (V=0) 3 0.230736D+01 0.363115 0.836103 Vib (V=0) 4 0.213069D+01 0.328521 0.756448 Vib (V=0) 5 0.195185D+01 0.290447 0.668778 Vib (V=0) 6 0.193880D+01 0.287533 0.662068 Vib (V=0) 7 0.181452D+01 0.258761 0.595819 Vib (V=0) 8 0.165707D+01 0.219340 0.505049 Vib (V=0) 9 0.151237D+01 0.179658 0.413678 Vib (V=0) 10 0.128726D+01 0.109666 0.252516 Vib (V=0) 11 0.126038D+01 0.100502 0.231414 Vib (V=0) 12 0.116848D+01 0.067622 0.155705 Vib (V=0) 13 0.112308D+01 0.050412 0.116077 Vib (V=0) 14 0.107817D+01 0.032686 0.075262 Vib (V=0) 15 0.106659D+01 0.027996 0.064464 Vib (V=0) 16 0.105286D+01 0.022372 0.051514 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163640D+09 8.213890 18.913180 Rotational 0.182567D+07 6.261423 14.417459 Initial opt and freq check IR Spectrum 33 1 1 1 1 22 3 2 1 0 9 7 6 55 4 4 33 2111111 54 3 8 8 4 0 5 2 74 5 0 21 296543165 50 4 6 6 3 8 9 0 54 8 1 71 426091839 XX X X X X X X X XX X X XX XXXXXXXXX X X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000030942 -0.000000131 -0.000025810 2 17 -0.000020936 -0.000001469 0.000000294 3 17 -0.000019001 -0.000004661 -0.000011932 4 17 -0.000004006 -0.000000415 0.000008534 5 6 0.000052486 0.000043223 -0.000031942 6 6 -0.000134185 -0.000027255 0.000095448 7 17 0.000003002 0.000016577 -0.000005953 8 1 -0.000006590 -0.000026284 -0.000009318 9 1 0.000030511 0.000004991 -0.000014976 10 17 0.000067776 -0.000004576 -0.000004345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134185 RMS 0.000037918 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.232129D+00 2 -0.239048D-01 0.280899D+00 3 -0.150320D-01 0.150865D-01 0.150158D+00 4 -0.133306D-01 0.550178D-04 0.176579D-02 0.137797D-01 5 -0.268424D-02 -0.448717D-01 0.320967D-01 0.130388D-02 0.519573D-01 6 0.234423D-02 0.285371D-01 -0.375325D-01 -0.229907D-02 -0.419095D-01 7 -0.820974D-01 -0.898265D-02 -0.148381D-01 -0.845668D-03 0.363671D-02 8 0.219135D-04 -0.144045D-01 0.156426D-03 0.500718D-02 -0.354315D-03 9 -0.165478D-01 -0.135478D-02 -0.189304D-01 -0.482072D-02 0.316258D-02 10 -0.887967D-01 0.175929D-01 0.233827D-01 -0.652711D-03 -0.210126D-02 11 0.144705D-01 -0.168791D-01 -0.441937D-02 -0.488423D-02 0.144510D-02 12 0.273215D-01 -0.549756D-02 -0.236825D-01 0.521127D-02 0.194147D-02 13 -0.105073D-01 0.137437D-01 0.930042D-02 -0.582325D-03 0.103206D-02 14 0.308766D-02 -0.829783D-01 -0.414986D-01 -0.760540D-04 -0.377553D-02 15 -0.159917D-02 -0.775287D-01 -0.382674D-01 -0.127789D-03 0.974537D-03 16 -0.214299D-01 0.832881D-02 0.990810D-03 0.109058D-02 0.108080D-02 17 0.434859D-02 -0.876701D-01 0.257156D-02 -0.308228D-03 -0.153034D-02 18 0.350823D-02 0.482333D-01 -0.245222D-01 -0.222355D-04 0.383314D-02 19 -0.611404D-02 -0.202594D-02 -0.687514D-02 0.331649D-03 -0.713736D-03 20 -0.816235D-02 -0.353921D-02 -0.858454D-02 -0.777483D-03 -0.800769D-03 21 -0.575168D-02 -0.373264D-02 -0.756426D-02 0.312107D-03 0.147223D-03 22 -0.137562D-02 -0.129621D-02 0.907641D-03 0.160065D-03 -0.185644D-03 23 0.117524D-01 -0.103154D-01 -0.134068D-01 0.662819D-04 0.848130D-03 24 0.319780D-02 -0.436178D-02 -0.269375D-02 0.244783D-04 -0.135956D-03 25 -0.286247D-02 -0.269191D-02 -0.214391D-02 0.709885D-04 0.199647D-03 26 0.131220D-01 -0.135741D-01 0.979477D-02 -0.681860D-03 -0.128214D-02 27 0.136932D-02 -0.192142D-02 0.384853D-02 -0.139823D-03 -0.627335D-03 28 -0.561481D-02 -0.818862D-03 0.254183D-02 -0.216531D-04 -0.156822D-02 29 -0.120516D-01 -0.666632D-02 0.820334D-02 0.295491D-03 -0.163570D-02 30 0.118954D-02 0.254003D-02 -0.813249D-03 0.959905D-04 0.517158D-03 6 7 8 9 10 6 0.423393D-01 7 -0.388805D-02 0.987373D-01 8 0.296790D-02 0.127560D-01 0.219447D-01 9 -0.157711D-02 0.204442D-01 -0.185965D-02 0.148089D-01 10 0.422221D-02 -0.680825D-02 0.103145D-02 0.862271D-03 0.960599D-01 11 0.272557D-02 0.189518D-02 0.805042D-03 0.846343D-03 -0.195707D-01 12 -0.268120D-02 0.158483D-02 0.827221D-03 0.401267D-02 -0.321086D-01 13 -0.122701D-02 0.163413D-02 -0.181323D-02 -0.849746D-03 -0.269188D-04 14 0.182193D-02 -0.119923D-02 0.928537D-03 -0.150832D-02 0.311958D-02 15 -0.414484D-02 -0.253748D-02 -0.377968D-02 -0.115151D-02 0.488542D-03 16 -0.164482D-02 -0.773353D-02 -0.101693D-01 0.172780D-02 -0.409660D-02 17 0.532589D-02 -0.361148D-02 -0.625514D-02 0.295518D-02 -0.418795D-03 18 0.209761D-02 0.668025D-03 0.250029D-02 0.250421D-02 0.162370D-02 19 0.128522D-02 0.186564D-03 0.359077D-04 -0.356126D-03 0.203626D-02 20 -0.251297D-03 0.651091D-03 -0.842861D-04 0.730502D-04 0.643979D-03 21 0.152069D-02 -0.897582D-04 0.404847D-03 0.224399D-03 0.163891D-02 22 -0.104474D-04 -0.850651D-03 -0.144970D-02 -0.144380D-02 0.888486D-04 23 -0.101712D-03 -0.225903D-02 -0.112495D-02 -0.754391D-03 -0.614815D-03 24 0.152595D-03 -0.120014D-02 0.780859D-04 0.172232D-03 0.356001D-03 25 -0.108571D-03 -0.226430D-02 -0.413364D-02 0.980282D-03 0.232523D-03 26 0.172606D-03 -0.193776D-02 -0.701481D-03 -0.122782D-02 0.121182D-03 27 0.847958D-04 -0.137357D-03 -0.932303D-03 -0.271892D-03 -0.238184D-03 28 0.132630D-02 0.418317D-04 -0.128658D-02 0.362835D-05 0.196361D-02 29 0.711599D-03 -0.948826D-03 -0.753551D-03 -0.332201D-03 0.196495D-03 30 -0.259411D-03 -0.616734D-05 -0.363146D-03 0.208413D-03 -0.227481D-03 11 12 13 14 15 11 0.231004D-01 12 0.250341D-02 0.217282D-01 13 -0.971110D-03 -0.158944D-02 0.448253D+00 14 0.144544D-02 -0.555623D-03 -0.656391D-02 0.173848D+00 15 -0.527878D-03 0.114074D-02 -0.111507D+00 0.210216D-01 0.541409D+00 16 0.402634D-02 0.397304D-03 -0.649485D-01 -0.358721D-02 0.648134D-02 17 -0.318777D-02 0.195338D-02 -0.626748D-02 -0.399905D-01 0.904614D-01 18 0.440615D-03 0.430197D-03 0.121495D-01 0.157947D-01 -0.293377D+00 19 0.110524D-02 0.108464D-02 -0.934652D-01 -0.106576D-01 -0.373920D-01 20 -0.145765D-02 -0.193330D-02 -0.254062D-01 -0.228132D-01 -0.114318D-01 21 -0.142190D-02 -0.211943D-02 -0.434316D-01 -0.556275D-02 -0.571938D-01 22 -0.122094D-03 -0.456085D-04 -0.273647D+00 0.222251D-01 0.141299D+00 23 -0.418091D-04 0.537109D-03 0.330814D-01 -0.296310D-01 -0.127920D-01 24 0.297496D-03 0.122993D-03 0.139126D+00 -0.924274D-02 -0.123031D+00 25 0.102450D-03 -0.762855D-04 0.387875D-02 0.104584D-02 0.311013D-02 26 -0.360790D-03 -0.165276D-03 -0.243686D-02 0.639728D-02 -0.605622D-02 27 -0.122285D-03 -0.285948D-04 -0.252545D-01 0.739417D-02 -0.155346D-01 28 0.394844D-02 -0.177961D-02 -0.105891D-01 -0.739412D-02 0.178408D-02 29 -0.486879D-02 0.389163D-03 -0.439840D-02 -0.343045D-02 -0.341304D-03 30 -0.321994D-03 0.107698D-02 0.232835D-01 0.123356D-01 -0.984955D-02 16 17 18 19 20 16 0.455084D+00 17 -0.393530D-01 0.223121D+00 18 0.912491D-01 -0.155952D+00 0.482497D+00 19 -0.883187D-02 -0.606002D-02 -0.637711D-02 0.119010D+00 20 0.474670D-02 0.451545D-03 0.285061D-02 0.270371D-01 0.236082D-01 21 -0.243441D-01 -0.699539D-02 -0.147892D-01 0.710385D-01 0.187982D-01 22 0.342686D-02 0.109193D-02 -0.218057D-02 -0.167262D-01 -0.109495D-02 23 -0.114372D-01 0.516296D-02 0.107181D-01 -0.872127D-02 0.258383D-02 24 0.207435D-01 0.747454D-03 -0.782661D-02 -0.249854D-01 -0.216072D-02 25 -0.263166D+00 0.797497D-01 -0.127722D+00 0.130659D-02 0.196780D-03 26 0.855642D-01 -0.514469D-01 0.497718D-01 -0.130127D-02 0.131220D-02 27 -0.118069D+00 0.439926D-01 -0.106654D+00 -0.188592D-03 0.215999D-02 28 -0.893953D-01 -0.291713D-01 0.271031D-01 0.226597D-02 0.216532D-02 29 -0.392001D-01 -0.386545D-01 0.218091D-01 0.130158D-02 0.739375D-03 30 0.224680D-01 0.149396D-01 -0.403606D-01 0.276592D-02 0.479848D-03 21 22 23 24 25 21 0.860073D-01 22 0.107274D-03 0.287298D+00 23 -0.759783D-03 -0.197977D-01 0.339986D-01 24 -0.118742D-02 -0.137422D+00 0.150402D-01 0.136416D+00 25 0.217593D-02 0.681657D-03 -0.279211D-03 0.290594D-03 0.279192D+00 26 -0.195831D-02 0.752943D-04 -0.188623D-02 0.770594D-03 -0.724753D-01 27 -0.265962D-02 -0.542998D-04 -0.153234D-02 -0.150633D-03 0.124286D+00 28 -0.165560D-02 0.944481D-03 -0.179077D-02 -0.130007D-03 -0.170700D-01 29 0.108052D-02 0.554055D-03 0.405885D-03 -0.103262D-02 -0.171440D-02 30 -0.223874D-02 -0.115685D-02 0.305167D-02 -0.197490D-02 -0.792196D-03 26 27 28 29 30 26 0.642003D-01 27 -0.521636D-01 0.119923D+00 28 -0.200497D-01 0.184266D-01 0.117475D+00 29 -0.265817D-02 0.375252D-02 0.559657D-01 0.575222D-01 30 0.106140D-02 0.144261D-02 -0.476203D-01 -0.342402D-01 0.527685D-01 Leave Link 716 at Sat Feb 6 19:57:17 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066363 RMS 0.000020307 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00574 0.01857 0.02400 0.02641 0.03015 Eigenvalues --- 0.03638 0.04066 0.05227 0.06104 0.06744 Eigenvalues --- 0.08107 0.09092 0.09596 0.11523 0.12096 Eigenvalues --- 0.12547 0.15182 0.17190 0.18183 0.19361 Eigenvalues --- 0.21264 0.35601 0.37090 0.374171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 58.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063506 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37175 0.00000 0.00000 0.00003 0.00003 4.37178 R2 4.27306 0.00002 0.00000 0.00025 0.00025 4.27331 R3 4.20778 -0.00001 0.00000 -0.00014 -0.00014 4.20764 R4 3.52358 0.00003 0.00000 0.00023 0.00023 3.52380 R5 3.60733 -0.00002 0.00000 -0.00004 -0.00004 3.60729 R6 2.68803 -0.00007 0.00000 -0.00024 -0.00024 2.68779 R7 3.45502 0.00000 0.00000 -0.00010 -0.00010 3.45492 R8 2.04284 0.00000 0.00000 0.00002 0.00002 2.04287 R9 2.04030 -0.00001 0.00000 -0.00007 -0.00007 2.04023 R10 3.47489 0.00005 0.00000 0.00044 0.00044 3.47533 A1 1.65850 -0.00001 0.00000 -0.00020 -0.00020 1.65830 A2 1.67762 0.00001 0.00000 0.00009 0.00009 1.67771 A3 1.86603 0.00001 0.00000 -0.00016 -0.00016 1.86586 A4 2.63839 -0.00001 0.00000 -0.00027 -0.00027 2.63812 A5 1.68356 0.00003 0.00000 0.00054 0.00054 1.68410 A6 1.54915 0.00001 0.00000 -0.00006 -0.00006 1.54908 A7 1.96277 -0.00002 0.00000 -0.00040 -0.00040 1.96238 A8 1.69896 0.00000 0.00000 0.00031 0.00031 1.69927 A9 2.05907 0.00000 0.00000 0.00053 0.00053 2.05959 A10 1.91984 0.00000 0.00000 -0.00075 -0.00075 1.91909 A11 2.12224 0.00000 0.00000 0.00006 0.00006 2.12230 A12 2.10380 -0.00001 0.00000 -0.00004 -0.00004 2.10376 A13 1.92936 0.00001 0.00000 0.00011 0.00011 1.92947 A14 1.95143 0.00001 0.00000 0.00030 0.00030 1.95172 A15 2.19465 -0.00004 0.00000 -0.00060 -0.00060 2.19405 A16 2.05089 0.00003 0.00000 0.00063 0.00063 2.05151 A17 2.11513 -0.00004 0.00000 -0.00033 -0.00033 2.11480 A18 1.90300 0.00002 0.00000 -0.00003 -0.00003 1.90297 D1 1.14190 0.00002 0.00000 0.00078 0.00078 1.14268 D2 -1.09277 0.00001 0.00000 0.00087 0.00087 -1.09190 D3 2.83961 0.00001 0.00000 0.00072 0.00072 2.84033 D4 0.60494 0.00000 0.00000 0.00081 0.00081 0.60575 D5 -0.67776 0.00001 0.00000 0.00092 0.00092 -0.67684 D6 -2.91243 0.00000 0.00000 0.00101 0.00101 -2.91142 D7 -1.90519 0.00000 0.00000 0.00082 0.00082 -1.90436 D8 2.00225 0.00000 0.00000 0.00124 0.00124 2.00349 D9 -0.19156 -0.00001 0.00000 0.00022 0.00022 -0.19134 D10 -2.56731 0.00000 0.00000 0.00064 0.00064 -2.56667 D11 2.33254 -0.00001 0.00000 0.00024 0.00024 2.33278 D12 -0.04321 0.00000 0.00000 0.00066 0.00066 -0.04255 D13 -2.54508 0.00001 0.00000 0.00079 0.00079 -2.54429 D14 -0.13370 0.00003 0.00000 0.00118 0.00118 -0.13252 D15 0.02528 0.00001 0.00000 0.00110 0.00110 0.02638 D16 2.43666 0.00003 0.00000 0.00149 0.00149 2.43815 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001640 0.001800 YES RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.422010D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3134 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2612 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2267 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8646 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9089 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4224 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.8283 -DE/DX = 0.0 ! ! R8 R(5,8) 1.081 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0797 -DE/DX = 0.0 ! ! R10 R(6,10) 1.8388 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.025 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.1205 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.9154 -DE/DX = 0.0 ! ! A4 A(2,1,6) 151.1689 -DE/DX = 0.0 ! ! A5 A(3,1,5) 96.4609 -DE/DX = 0.0 ! ! A6 A(3,1,6) 88.7595 -DE/DX = 0.0 ! ! A7 A(4,1,5) 112.4587 -DE/DX = 0.0 ! ! A8 A(4,1,6) 97.3433 -DE/DX = 0.0 ! ! A9 A(1,5,7) 117.9758 -DE/DX = 0.0 ! ! A10 A(1,5,8) 109.9986 -DE/DX = 0.0 ! ! A11 A(6,5,7) 121.5954 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.539 -DE/DX = 0.0 ! ! A13 A(7,5,8) 110.5441 -DE/DX = 0.0 ! ! A14 A(1,6,9) 111.8085 -DE/DX = 0.0 ! ! A15 A(1,6,10) 125.7442 -DE/DX = 0.0 ! ! A16 A(5,6,9) 117.5071 -DE/DX = 0.0 ! ! A17 A(5,6,10) 121.1881 -DE/DX = 0.0 ! ! A18 A(9,6,10) 109.0341 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) 65.4259 -DE/DX = 0.0 ! ! D2 D(2,1,5,8) -62.6114 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 162.6977 -DE/DX = 0.0 ! ! D4 D(3,1,5,8) 34.6605 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) -38.8328 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) -166.87 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -109.1591 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 114.7206 -DE/DX = 0.0 ! ! D9 D(3,1,6,9) -10.9758 -DE/DX = 0.0 ! ! D10 D(3,1,6,10) -147.0961 -DE/DX = 0.0 ! ! D11 D(4,1,6,9) 133.6445 -DE/DX = 0.0 ! ! D12 D(4,1,6,10) -2.4758 -DE/DX = 0.0 ! ! D13 D(7,5,6,9) -145.8224 -DE/DX = 0.0 ! ! D14 D(7,5,6,10) -7.6605 -DE/DX = 0.0 ! ! D15 D(8,5,6,9) 1.4485 -DE/DX = 0.0 ! ! D16 D(8,5,6,10) 139.6104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:57:17 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\Freq\RB3LYP\3-21G\C2H2Cl5Ni1(1-)\CSY07\06-Feb-2010 \0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq\ \Initial opt and freq check\\-1,1\Ni,-0.9500195569,0.3516548376,-0.208 3149837\Cl,-1.0386726433,-1.361190401,1.344186842\Cl,-3.1525009041,0.2 744134046,-0.7144401474\Cl,1.0934963864,-0.1145756551,-0.9597740636\C, -1.0100372064,1.9524379625,0.7459433284\C,-0.955542969,2.2082272667,-0 .6522539225\Cl,0.3947221638,2.3474749742,1.8474642897\H,-1.9456124471, 2.0283320167,1.2821854284\H,-1.8723077951,2.500868637,-1.1417559789\Cl ,0.4450339818,3.1389901569,-1.3961431126\\Version=EM64L-GDVRevH.01\HF= -3868.2675837\RMSD=1.854e-09\RMSF=3.792e-05\ZeroPoint=0.039862\Thermal =0.0507903\Dipole=-0.2639865,2.2143665,-0.1029068\DipoleDeriv=0.913512 3,-0.1176295,-0.0457448,-0.1185668,0.1669599,-0.2767825,-0.0856051,-0. 3040094,0.603507,-0.3073958,-0.0329793,0.0118185,-0.070126,-0.7942625, 0.2495122,0.0537327,0.3695713,-0.6962352,-0.9206608,0.0314475,-0.10478 84,-0.0298846,-0.3008699,-0.0481772,-0.1913592,-0.0514825,-0.3949797,- 0.7966413,0.1485833,0.175446,0.1574466,-0.2802635,-0.1031496,0.2038302 ,-0.1318129,-0.4038038,0.422918,0.2345361,0.5705794,0.2109744,0.568047 6,0.5836635,0.2856339,0.1334233,0.4546046,0.3508507,0.4679105,-0.44057 37,0.2761803,0.4313033,-0.4394923,-0.1475859,0.0481889,0.0470704,-0.33 83987,-0.2701173,-0.3919913,-0.1001755,-0.2781088,-0.2327357,-0.200408 6,-0.2777537,-0.46469,-0.0111437,-0.0413942,-0.0464384,-0.0548069,0.01 15589,-0.106963,-0.0527542,-0.0308475,0.0085538,0.0072753,-0.0374832,0 .0227148,-0.0710297,-0.0046911,0.1172245,0.0226448,0.0396755,0.0855363 ,-0.3203159,-0.382874,0.2489778,-0.2000118,-0.5196739,0.2569,0.1118714 ,0.2050469,-0.2395634\Polar=112.8055485,12.8654987,106.3099425,-0.4351 491,-11.6124669,93.8517164\PG=C01 [X(C2H2Cl5Ni1)]\NImag=0\\0.23212885, -0.02390484,0.28089891,-0.01503198,0.01508649,0.15015767,-0.01333060,0 .00005502,0.00176579,0.01377968,-0.00268424,-0.04487175,0.03209672,0.0 0130388,0.05195730,0.00234423,0.02853706,-0.03753246,-0.00229907,-0.04 190955,0.04233932,-0.08209741,-0.00898265,-0.01483812,-0.00084567,0.00 363671,-0.00388805,0.09873728,0.00002191,-0.01440453,0.00015643,0.0050 0718,-0.00035431,0.00296790,0.01275600,0.02194467,-0.01654781,-0.00135 478,-0.01893036,-0.00482072,0.00316258,-0.00157711,0.02044422,-0.00185 965,0.01480895,-0.08879669,0.01759287,0.02338265,-0.00065271,-0.002101 26,0.00422221,-0.00680825,0.00103145,0.00086227,0.09605992,0.01447045, -0.01687913,-0.00441937,-0.00488423,0.00144510,0.00272557,0.00189518,0 .00080504,0.00084634,-0.01957068,0.02310036,0.02732153,-0.00549756,-0. 02368252,0.00521127,0.00194147,-0.00268120,0.00158483,0.00082722,0.004 01267,-0.03210863,0.00250341,0.02172816,-0.01050729,0.01374371,0.00930 042,-0.00058233,0.00103206,-0.00122701,0.00163413,-0.00181323,-0.00084 975,-0.00002692,-0.00097111,-0.00158944,0.44825344,0.00308766,-0.08297 830,-0.04149860,-0.00007605,-0.00377553,0.00182193,-0.00119923,0.00092 854,-0.00150832,0.00311958,0.00144544,-0.00055562,-0.00656391,0.173847 72,-0.00159917,-0.07752867,-0.03826737,-0.00012779,0.00097454,-0.00414 484,-0.00253748,-0.00377968,-0.00115151,0.00048854,-0.00052788,0.00114 074,-0.11150686,0.02102161,0.54140863,-0.02142991,0.00832881,0.0009908 1,0.00109058,0.00108080,-0.00164482,-0.00773353,-0.01016930,0.00172780 ,-0.00409660,0.00402634,0.00039730,-0.06494846,-0.00358721,0.00648134, 0.45508424,0.00434859,-0.08767013,0.00257156,-0.00030823,-0.00153034,0 .00532589,-0.00361148,-0.00625514,0.00295518,-0.00041880,-0.00318777,0 .00195338,-0.00626748,-0.03999053,0.09046144,-0.03935297,0.22312075,0. 00350823,0.04823327,-0.02452223,-0.00002224,0.00383314,0.00209761,0.00 066803,0.00250029,0.00250421,0.00162370,0.00044062,0.00043020,0.012149 54,0.01579473,-0.29337701,0.09124913,-0.15595172,0.48249727,-0.0061140 4,-0.00202594,-0.00687514,0.00033165,-0.00071374,0.00128522,0.00018656 ,0.00003591,-0.00035613,0.00203626,0.00110524,0.00108464,-0.09346520,- 0.01065761,-0.03739195,-0.00883187,-0.00606002,-0.00637711,0.11901025, -0.00816235,-0.00353921,-0.00858454,-0.00077748,-0.00080077,-0.0002513 0,0.00065109,-0.00008429,0.00007305,0.00064398,-0.00145765,-0.00193330 ,-0.02540620,-0.02281321,-0.01143183,0.00474670,0.00045154,0.00285061, 0.02703711,0.02360818,-0.00575168,-0.00373264,-0.00756426,0.00031211,0 .00014722,0.00152069,-0.00008976,0.00040485,0.00022440,0.00163891,-0.0 0142190,-0.00211943,-0.04343158,-0.00556275,-0.05719376,-0.02434413,-0 .00699539,-0.01478917,0.07103852,0.01879820,0.08600731,-0.00137562,-0. 00129621,0.00090764,0.00016006,-0.00018564,-0.00001045,-0.00085065,-0. 00144970,-0.00144380,0.00008885,-0.00012209,-0.00004561,-0.27364705,0. 02222505,0.14129915,0.00342686,0.00109193,-0.00218057,-0.01672618,-0.0 0109495,0.00010727,0.28729759,0.01175237,-0.01031541,-0.01340680,0.000 06628,0.00084813,-0.00010171,-0.00225903,-0.00112495,-0.00075439,-0.00 061481,-0.00004181,0.00053711,0.03308141,-0.02963096,-0.01279201,-0.01 143722,0.00516296,0.01071806,-0.00872127,0.00258383,-0.00075978,-0.019 79774,0.03399855,0.00319780,-0.00436178,-0.00269375,0.00002448,-0.0001 3596,0.00015259,-0.00120014,0.00007809,0.00017223,0.00035600,0.0002975 0,0.00012299,0.13912569,-0.00924274,-0.12303076,0.02074345,0.00074745, -0.00782661,-0.02498539,-0.00216072,-0.00118742,-0.13742248,0.01504020 ,0.13641625,-0.00286247,-0.00269191,-0.00214391,0.00007099,0.00019965, -0.00010857,-0.00226430,-0.00413364,0.00098028,0.00023252,0.00010245,- 0.00007629,0.00387875,0.00104584,0.00311013,-0.26316604,0.07974971,-0. 12772182,0.00130659,0.00019678,0.00217593,0.00068166,-0.00027921,0.000 29059,0.27919228,0.01312204,-0.01357413,0.00979477,-0.00068186,-0.0012 8214,0.00017261,-0.00193776,-0.00070148,-0.00122782,0.00012118,-0.0003 6079,-0.00016528,-0.00243686,0.00639728,-0.00605622,0.08556417,-0.0514 4686,0.04977185,-0.00130127,0.00131220,-0.00195831,0.00007529,-0.00188 623,0.00077059,-0.07247527,0.06420034,0.00136932,-0.00192142,0.0038485 3,-0.00013982,-0.00062734,0.00008480,-0.00013736,-0.00093230,-0.000271 89,-0.00023818,-0.00012228,-0.00002859,-0.02525454,0.00739417,-0.01553 459,-0.11806893,0.04399259,-0.10665363,-0.00018859,0.00215999,-0.00265 962,-0.00005430,-0.00153234,-0.00015063,0.12428585,-0.05216360,0.11992 301,-0.00561481,-0.00081886,0.00254183,-0.00002165,-0.00156822,0.00132 630,0.00004183,-0.00128658,0.00000363,0.00196361,0.00394844,-0.0017796 1,-0.01058908,-0.00739412,0.00178408,-0.08939528,-0.02917127,0.0271031 0,0.00226597,0.00216532,-0.00165560,0.00094448,-0.00179077,-0.00013001 ,-0.01706997,-0.02004967,0.01842656,0.11747491,-0.01205160,-0.00666632 ,0.00820334,0.00029549,-0.00163570,0.00071160,-0.00094883,-0.00075355, -0.00033220,0.00019649,-0.00486879,0.00038916,-0.00439840,-0.00343045, -0.00034130,-0.03920013,-0.03865449,0.02180915,0.00130158,0.00073938,0 .00108052,0.00055406,0.00040588,-0.00103262,-0.00171440,-0.00265817,0. 00375252,0.05596572,0.05752222,0.00118954,0.00254003,-0.00081325,0.000 09599,0.00051716,-0.00025941,-0.00000617,-0.00036315,0.00020841,-0.000 22748,-0.00032199,0.00107698,0.02328351,0.01233559,-0.00984955,0.02246 803,0.01493961,-0.04036064,0.00276592,0.00047985,-0.00223874,-0.001156 85,0.00305167,-0.00197490,-0.00079220,0.00106140,0.00144261,-0.0476202 9,-0.03424016,0.05276848\\-0.00003094,0.00000013,0.00002581,0.00002094 ,0.00000147,-0.00000029,0.00001900,0.00000466,0.00001193,0.00000401,0. 00000041,-0.00000853,-0.00005249,-0.00004322,0.00003194,0.00013418,0.0 0002726,-0.00009545,-0.00000300,-0.00001658,0.00000595,0.00000659,0.00 002628,0.00000932,-0.00003051,-0.00000499,0.00001498,-0.00006778,0.000 00458,0.00000435\\\@ The archive entry for this job was punched. You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 2 minutes 14.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:57:17 2010.