Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3491517.cx1/Gau-23119.inp -scrdir=/tmp/pbs.3491517.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 23120. 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/2.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 19:27:54 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 H -0.14244 2.47703 1.28336 C -1.002 2.48271 -0.72615 H -0.16274 2.48959 -1.27616 H -1.90833 2.48032 -1.14872 Cl -2.53723 2.46343 1.63595 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 1 12 1 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 1 0 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 0.0000000 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:27:54 2010, MaxMem= 33554432 cpu: 0.1 (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(1,7) 2.4128 estimate D2E/DX2 ! ! R6 R(5,6) 1.0 estimate D2E/DX2 ! ! R7 R(5,7) 1.5 estimate D2E/DX2 ! ! R8 R(5,10) 1.76 estimate D2E/DX2 ! ! R9 R(7,8) 1.0034 estimate D2E/DX2 ! ! R10 R(7,9) 1.0 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(2,1,7) 162.4818 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.2547 estimate D2E/DX2 ! ! A6 A(3,1,7) 90.3458 estimate D2E/DX2 ! ! A7 A(4,1,5) 89.7453 estimate D2E/DX2 ! ! A8 A(4,1,7) 89.6542 estimate D2E/DX2 ! ! A9 A(1,5,6) 99.724 estimate D2E/DX2 ! ! A10 A(1,5,10) 98.3836 estimate D2E/DX2 ! ! A11 A(6,5,7) 120.5973 estimate D2E/DX2 ! ! A12 A(6,5,10) 120.0365 estimate D2E/DX2 ! ! A13 A(7,5,10) 119.3662 estimate D2E/DX2 ! ! A14 A(1,7,8) 100.1401 estimate D2E/DX2 ! ! A15 A(1,7,9) 96.8893 estimate D2E/DX2 ! ! A16 A(5,7,8) 123.274 estimate D2E/DX2 ! ! A17 A(5,7,9) 114.9612 estimate D2E/DX2 ! ! A18 A(8,7,9) 121.7649 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 59.848 estimate D2E/DX2 ! ! D2 D(2,1,5,10) -62.7396 estimate D2E/DX2 ! ! D3 D(3,1,5,6) 150.6027 estimate D2E/DX2 ! ! D4 D(3,1,5,10) 28.0151 estimate D2E/DX2 ! ! D5 D(4,1,5,6) -29.3973 estimate D2E/DX2 ! ! D6 D(4,1,5,10) -151.9849 estimate D2E/DX2 ! ! D7 D(2,1,7,8) -57.0789 estimate D2E/DX2 ! ! D8 D(2,1,7,9) 66.9967 estimate D2E/DX2 ! ! D9 D(3,1,7,8) -148.1747 estimate D2E/DX2 ! ! D10 D(3,1,7,9) -24.0991 estimate D2E/DX2 ! ! D11 D(4,1,7,8) 31.8253 estimate D2E/DX2 ! ! D12 D(4,1,7,9) 155.9009 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 0.0003 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -179.9995 estimate D2E/DX2 ! ! D15 D(10,5,7,8) 179.9998 estimate D2E/DX2 ! ! D16 D(10,5,7,9) 0.0001 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 19:27:54 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 -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 1 0 -0.142441 2.477029 1.283357 7 6 0 -1.001996 2.482714 -0.726154 8 1 0 -0.162741 2.489590 -1.276158 9 1 0 -1.908326 2.480321 -1.148717 10 17 0 -2.537235 2.463429 1.635949 --------------------------------------------------------------------- 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 H 2.770672 4.831272 4.104050 2.984430 1.000000 7 C 2.412798 4.638111 3.329625 3.309620 1.500000 8 H 2.771461 4.837648 4.096055 2.996852 2.215513 9 H 2.720373 4.804165 2.921663 4.081855 2.125091 10 Cl 3.193558 5.079503 2.905522 4.727829 1.760000 6 7 8 9 10 6 H 0.000000 7 C 2.185635 0.000000 8 H 2.559626 1.003444 0.000000 9 H 3.005552 1.000000 1.750256 0.000000 10 Cl 2.420649 2.817243 3.757562 2.854851 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2152985 0.7576090 0.5262983 Leave Link 202 at Sat Feb 6 19:27:54 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 939.4160989242 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 19:27:54 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83146 NUsed= 87706 NTot= 87738 NSgBfM= 101 101 101 101 101 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:27:54 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 19:27:54 2010, MaxMem= 33554432 cpu: 0.0 (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= -3410.97930356462 Leave Link 401 at Sat Feb 6 19:27:56 2010, MaxMem= 33554432 cpu: 1.2 (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. 87603 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553435. IEnd= 140104 IEndB= 140104 NGot= 33554432 MDV= 17954676 LenX= 17954676 LenY= 17943210 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= -3408.74644491615 DIIS: error= 2.82D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3408.74644491615 IErMin= 1 ErrMin= 2.82D-01 ErrMax= 2.82D-01 EMaxC= 1.00D-01 BMatC= 2.80D+00 BMatP= 2.80D+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= 0.438 Goal= None Shift= 0.000 GapD= 0.438 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.40D-02 MaxDP=1.23D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3409.78918977197 Delta-E= -1.042744855818 Rises=F Damp=T DIIS: error= 3.37D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3409.78918977197 IErMin= 2 ErrMin= 3.37D-02 ErrMax= 3.37D-02 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 2.80D+00 IDIUse=3 WtCom= 6.63D-01 WtEn= 3.37D-01 Coeff-Com: -0.172D+00 0.117D+01 Coeff-En: 0.114D-01 0.989D+00 Coeff: -0.110D+00 0.111D+01 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=1.73D-02 MaxDP=2.71D-01 DE=-1.04D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3408.61394541287 Delta-E= 1.175244359106 Rises=F Damp=F DIIS: error= 2.94D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3409.78918977197 IErMin= 2 ErrMin= 3.37D-02 ErrMax= 2.94D-01 EMaxC= 1.00D-01 BMatC= 2.68D+00 BMatP= 1.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.495D+00 0.258D-01 0.479D+00 Coeff: 0.495D+00 0.258D-01 0.479D+00 Gap= -0.056 Goal= None Shift= 0.000 RMSDP=1.47D-02 MaxDP=3.59D-01 DE= 1.18D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3409.49191684178 Delta-E= -0.877971428908 Rises=F Damp=F DIIS: error= 1.27D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3409.78918977197 IErMin= 2 ErrMin= 3.37D-02 ErrMax= 1.27D-01 EMaxC= 1.00D-01 BMatC= 1.18D+00 BMatP= 1.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.422D+00 0.761D-02 0.232D+00 0.338D+00 Coeff: 0.422D+00 0.761D-02 0.232D+00 0.338D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.01D-02 MaxDP=1.44D-01 DE=-8.78D-01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.76102639986 Delta-E= -1.269109558087 Rises=F Damp=F DIIS: error= 1.96D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.76102639986 IErMin= 5 ErrMin= 1.96D-02 ErrMax= 1.96D-02 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 1.50D-01 IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01 Coeff-Com: 0.120D-01 0.118D+00-0.276D-01-0.408D-01 0.939D+00 Coeff-En: 0.887D-02 0.000D+00 0.000D+00 0.000D+00 0.991D+00 Coeff: 0.114D-01 0.946D-01-0.221D-01-0.328D-01 0.949D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.58D-03 MaxDP=2.82D-02 DE=-1.27D+00 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.77229020222 Delta-E= -0.011263802359 Rises=F Damp=F DIIS: error= 9.18D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.77229020222 IErMin= 6 ErrMin= 9.18D-03 ErrMax= 9.18D-03 EMaxC= 1.00D-01 BMatC= 4.70D-03 BMatP= 2.12D-02 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.18D-02 Coeff-Com: 0.167D-01 0.334D-01-0.157D-01-0.169D-01 0.444D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.859D-01 0.914D+00 Coeff: 0.152D-01 0.303D-01-0.143D-01-0.153D-01 0.411D+00 0.573D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=9.96D-04 MaxDP=2.14D-02 DE=-1.13D-02 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.77441226412 Delta-E= -0.002122061896 Rises=F Damp=F DIIS: error= 6.63D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.77441226412 IErMin= 7 ErrMin= 6.63D-03 ErrMax= 6.63D-03 EMaxC= 1.00D-01 BMatC= 3.38D-03 BMatP= 4.70D-03 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.63D-02 Coeff-Com: 0.974D-02 0.294D-02-0.495D-02-0.326D-02-0.111D+00 0.388D+00 Coeff-Com: 0.719D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.361D+00 Coeff-En: 0.639D+00 Coeff: 0.910D-02 0.274D-02-0.462D-02-0.305D-02-0.104D+00 0.386D+00 Coeff: 0.713D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.34D-04 MaxDP=1.06D-02 DE=-2.12D-03 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.77733212623 Delta-E= -0.002919862113 Rises=F Damp=F DIIS: error= 9.92D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.77733212623 IErMin= 8 ErrMin= 9.92D-04 ErrMax= 9.92D-04 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 3.38D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.92D-03 Coeff-Com: 0.599D-02-0.725D-02 0.976D-03-0.293D-02-0.758D-01 0.120D+00 Coeff-Com: 0.301D+00 0.658D+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 0.100D+01 Coeff: 0.593D-02-0.718D-02 0.967D-03-0.290D-02-0.751D-01 0.119D+00 Coeff: 0.298D+00 0.661D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=2.83D-03 DE=-2.92D-03 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.77745069900 Delta-E= -0.000118572773 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.77745069900 IErMin= 8 ErrMin= 9.92D-04 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 7.17D-05 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.92D-03 Coeff-Com: 0.227D-02-0.433D-02 0.156D-02-0.221D-02-0.122D-01 0.624D-01 Coeff-Com: 0.107D+00 0.298D+00 0.548D+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 0.194D+00 0.806D+00 Coeff: 0.225D-02-0.428D-02 0.154D-02-0.218D-02-0.121D-01 0.618D-01 Coeff: 0.106D+00 0.297D+00 0.550D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=6.02D-05 MaxDP=9.14D-04 DE=-1.19D-04 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.77748906563 Delta-E= -0.000038366627 Rises=F Damp=F DIIS: error= 8.50D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.77748906563 IErMin=10 ErrMin= 8.50D-04 ErrMax= 8.50D-04 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 7.17D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.50D-03 Coeff-Com: -0.335D-04-0.193D-03 0.448D-03-0.974D-03 0.448D-02 0.433D-01 Coeff-Com: 0.541D-01 0.499D-01 0.368D-01 0.812D+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 0.100D+01 Coeff: -0.333D-04-0.191D-03 0.444D-03-0.966D-03 0.445D-02 0.430D-01 Coeff: 0.536D-01 0.495D-01 0.364D-01 0.814D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=7.38D-04 DE=-3.84D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.77750839544 Delta-E= -0.000019329809 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.77750839544 IErMin=11 ErrMin= 4.65D-05 ErrMax= 4.65D-05 EMaxC= 1.00D-01 BMatC= 3.19D-07 BMatP= 2.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-04 0.596D-04 0.409D-04-0.641D-04 0.115D-02 0.833D-02 Coeff-Com: 0.887D-02-0.181D-01-0.772D-01 0.265D+00 0.812D+00 Coeff: -0.614D-04 0.596D-04 0.409D-04-0.641D-04 0.115D-02 0.833D-02 Coeff: 0.887D-02-0.181D-01-0.772D-01 0.265D+00 0.812D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=3.16D-04 DE=-1.93D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.77750982032 Delta-E= -0.000001424878 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.77750982032 IErMin=12 ErrMin= 4.15D-05 ErrMax= 4.15D-05 EMaxC= 1.00D-01 BMatC= 9.94D-08 BMatP= 3.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.226D-03-0.198D-04 0.387D-04 0.918D-03-0.108D-01 Coeff-Com: -0.155D-01-0.848D-02 0.119D-01-0.178D+00-0.122D+00 0.132D+01 Coeff: 0.120D-03-0.226D-03-0.198D-04 0.387D-04 0.918D-03-0.108D-01 Coeff: -0.155D-01-0.848D-02 0.119D-01-0.178D+00-0.122D+00 0.132D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=3.93D-04 DE=-1.42D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.77751069293 Delta-E= -0.000000872615 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.77751069293 IErMin=13 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 9.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-04-0.242D-04-0.166D-04-0.892D-05 0.126D-02-0.590D-02 Coeff-Com: -0.934D-02 0.342D-03 0.253D-01-0.105D+00-0.313D+00 0.567D+00 Coeff-Com: 0.840D+00 Coeff: 0.428D-04-0.242D-04-0.166D-04-0.892D-05 0.126D-02-0.590D-02 Coeff: -0.934D-02 0.342D-03 0.253D-01-0.105D+00-0.313D+00 0.567D+00 Coeff: 0.840D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.50D-04 DE=-8.73D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.77751090263 Delta-E= -0.000000209697 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.77751090263 IErMin=14 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-04 0.347D-04 0.418D-05-0.150D-05 0.473D-03 0.261D-02 Coeff-Com: 0.276D-02 0.486D-02 0.102D-01 0.556D-01-0.876D-01-0.277D+00 Coeff-Com: 0.178D+00 0.111D+01 Coeff: -0.189D-04 0.347D-04 0.418D-05-0.150D-05 0.473D-03 0.261D-02 Coeff: 0.276D-02 0.486D-02 0.102D-01 0.556D-01-0.876D-01-0.277D+00 Coeff: 0.178D+00 0.111D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=1.10D-04 DE=-2.10D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.77751098007 Delta-E= -0.000000077439 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.77751098007 IErMin=14 ErrMin= 1.40D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-04 0.264D-04-0.207D-05 0.437D-05-0.159D-03 0.140D-02 Coeff-Com: 0.223D-02 0.173D-02-0.120D-02 0.129D-01 0.232D-01-0.102D+00 Coeff-Com: -0.105D+00 0.257D+00 0.910D+00 Coeff: -0.199D-04 0.264D-04-0.207D-05 0.437D-05-0.159D-03 0.140D-02 Coeff: 0.223D-02 0.173D-02-0.120D-02 0.129D-01 0.232D-01-0.102D+00 Coeff: -0.105D+00 0.257D+00 0.910D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=4.64D-05 DE=-7.74D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.77751100614 Delta-E= -0.000000026073 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.77751100614 IErMin=16 ErrMin= 5.89D-06 ErrMax= 5.89D-06 EMaxC= 1.00D-01 BMatC= 7.83D-10 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-05-0.565D-05-0.226D-05 0.608D-05-0.438D-03-0.888D-03 Coeff-Com: -0.732D-03-0.280D-02-0.660D-02-0.169D-01 0.747D-01 0.564D-01 Coeff-Com: -0.115D+00-0.429D+00-0.882D-01 0.153D+01 Coeff: 0.270D-05-0.565D-05-0.226D-05 0.608D-05-0.438D-03-0.888D-03 Coeff: -0.732D-03-0.280D-02-0.660D-02-0.169D-01 0.747D-01 0.564D-01 Coeff: -0.115D+00-0.429D+00-0.882D-01 0.153D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=6.67D-05 DE=-2.61D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.77751102042 Delta-E= -0.000000014277 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.77751102042 IErMin=17 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 7.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-05-0.139D-04 0.122D-05 0.359D-05-0.193D-03-0.548D-03 Coeff-Com: -0.649D-03-0.158D-02-0.247D-02-0.250D-02 0.301D-01 0.104D-01 Coeff-Com: -0.127D-01-0.192D+00-0.310D+00 0.645D+00 0.837D+00 Coeff: 0.767D-05-0.139D-04 0.122D-05 0.359D-05-0.193D-03-0.548D-03 Coeff: -0.649D-03-0.158D-02-0.247D-02-0.250D-02 0.301D-01 0.104D-01 Coeff: -0.127D-01-0.192D+00-0.310D+00 0.645D+00 0.837D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.81D-05 DE=-1.43D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.77751102348 Delta-E= -0.000000003058 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3410.77751102348 IErMin=18 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 7.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-06 0.251D-05-0.420D-06-0.694D-06 0.578D-04-0.530D-04 Coeff-Com: -0.103D-03 0.738D-04 0.132D-03-0.844D-03-0.134D-01 0.114D-01 Coeff-Com: 0.327D-01 0.190D-01-0.532D-01-0.250D+00 0.188D+00 0.107D+01 Coeff: 0.228D-06 0.251D-05-0.420D-06-0.694D-06 0.578D-04-0.530D-04 Coeff: -0.103D-03 0.738D-04 0.132D-03-0.844D-03-0.134D-01 0.114D-01 Coeff: 0.327D-01 0.190D-01-0.532D-01-0.250D+00 0.188D+00 0.107D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=1.68D-05 DE=-3.06D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.77751102426 Delta-E= -0.000000000786 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3410.77751102426 IErMin=19 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 2.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-07-0.117D-05 0.187D-06-0.339D-06 0.357D-05 0.935D-04 Coeff-Com: 0.104D-03 0.172D-03 0.489D-03 0.168D-02 0.150D-02-0.910D-02 Coeff-Com: -0.145D-01 0.203D-01 0.599D-01 0.226D-01-0.169D+00-0.378D+00 Coeff-Com: 0.146D+01 Coeff: -0.723D-07-0.117D-05 0.187D-06-0.339D-06 0.357D-05 0.935D-04 Coeff: 0.104D-03 0.172D-03 0.489D-03 0.168D-02 0.150D-02-0.910D-02 Coeff: -0.145D-01 0.203D-01 0.599D-01 0.226D-01-0.169D+00-0.378D+00 Coeff: 0.146D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=5.82D-06 DE=-7.86D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3410.77751102443 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3410.77751102443 IErMin=20 ErrMin= 3.38D-07 ErrMax= 3.38D-07 EMaxC= 1.00D-01 BMatC= 5.78D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-06-0.245D-06 0.109D-06 0.334D-06-0.254D-04-0.456D-04 Coeff-Com: -0.256D-04-0.133D-03-0.299D-03-0.148D-02 0.592D-02 0.388D-02 Coeff-Com: -0.996D-02-0.330D-01 0.802D-02 0.124D+00-0.412D-01-0.371D+00 Coeff-Com: -0.563D+00 0.188D+01 Coeff: -0.260D-06-0.245D-06 0.109D-06 0.334D-06-0.254D-04-0.456D-04 Coeff: -0.256D-04-0.133D-03-0.299D-03-0.148D-02 0.592D-02 0.388D-02 Coeff: -0.996D-02-0.330D-01 0.802D-02 0.124D+00-0.412D-01-0.371D+00 Coeff: -0.563D+00 0.188D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=6.01D-06 DE=-1.67D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: E= -3410.77751102450 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3410.77751102450 IErMin=20 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 5.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-07-0.604D-07 0.217D-07-0.945D-06-0.135D-04-0.159D-04 Coeff-Com: -0.257D-04-0.115D-03-0.210D-03-0.778D-04 0.930D-03 0.237D-02 Coeff-Com: -0.820D-03-0.129D-01 0.228D-02 0.275D-01 0.114D-01-0.172D+00 Coeff-Com: 0.553D-01 0.109D+01 Coeff: 0.120D-07-0.604D-07 0.217D-07-0.945D-06-0.135D-04-0.159D-04 Coeff: -0.257D-04-0.115D-03-0.210D-03-0.778D-04 0.930D-03 0.237D-02 Coeff: -0.820D-03-0.129D-01 0.228D-02 0.275D-01 0.114D-01-0.172D+00 Coeff: 0.553D-01 0.109D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=9.92D-07 DE=-7.28D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: E= -3410.77751102453 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.45D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3410.77751102453 IErMin=20 ErrMin= 5.45D-09 ErrMax= 5.45D-09 EMaxC= 1.00D-01 BMatC= 4.28D-15 BMatP= 2.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-08-0.817D-08 0.501D-06 0.290D-05 0.260D-05 0.365D-05 Coeff-Com: 0.112D-04 0.729D-04-0.744D-04-0.325D-03 0.442D-04 0.107D-02 Coeff-Com: 0.541D-03-0.348D-02 0.451D-03 0.100D-01 0.246D-01-0.560D-01 Coeff-Com: -0.101D+00 0.112D+01 Coeff: 0.606D-08-0.817D-08 0.501D-06 0.290D-05 0.260D-05 0.365D-05 Coeff: 0.112D-04 0.729D-04-0.744D-04-0.325D-03 0.442D-04 0.107D-02 Coeff: 0.541D-03-0.348D-02 0.451D-03 0.100D-01 0.246D-01-0.560D-01 Coeff: -0.101D+00 0.112D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=8.17D-08 DE=-2.36D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.77751102 A.U. after 22 cycles Convg = 0.5474D-08 -V/T = 2.0036 KE= 3.398413824507D+03 PE=-1.001512512066D+04 EE= 2.266517686200D+03 Leave Link 502 at Sat Feb 6 19:28:24 2010, MaxMem= 33554432 cpu: 28.6 (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 -- -297.92464-100.72345-100.62186-100.61116-100.60875 Alpha occ. eigenvalues -- -35.55796 -30.92016 -30.91708 -30.88576 -10.11218 Alpha occ. eigenvalues -- -10.05115 -9.29278 -9.18778 -9.17713 -9.17432 Alpha occ. eigenvalues -- -7.06627 -7.05419 -7.05334 -6.95704 -6.95140 Alpha occ. eigenvalues -- -6.95074 -6.94675 -6.94446 -6.94053 -6.93991 Alpha occ. eigenvalues -- -6.93796 -6.93664 -3.91525 -2.50221 -2.49739 Alpha occ. eigenvalues -- -2.44061 -0.78089 -0.65085 -0.61702 -0.60730 Alpha occ. eigenvalues -- -0.59264 -0.52115 -0.40455 -0.34523 -0.32014 Alpha occ. eigenvalues -- -0.28285 -0.22209 -0.21423 -0.18915 -0.18122 Alpha occ. eigenvalues -- -0.17593 -0.16647 -0.15632 -0.14446 -0.12700 Alpha occ. eigenvalues -- -0.12570 -0.11530 -0.09739 -0.09497 -0.09352 Alpha occ. eigenvalues -- -0.09058 Alpha virt. eigenvalues -- 0.04125 0.05016 0.13223 0.15808 0.16839 Alpha virt. eigenvalues -- 0.19834 0.20872 0.25161 0.26644 0.31891 Alpha virt. eigenvalues -- 0.34278 0.35753 0.37858 0.40043 0.41404 Alpha virt. eigenvalues -- 0.64330 0.67095 0.67886 0.70724 0.72269 Alpha virt. eigenvalues -- 0.76162 0.76858 0.77804 0.79477 0.79887 Alpha virt. eigenvalues -- 0.82471 0.84628 0.86975 0.87280 0.90106 Alpha virt. eigenvalues -- 0.92172 0.92574 0.97276 1.00809 1.06221 Alpha virt. eigenvalues -- 1.10549 1.18136 1.24879 1.27709 1.41007 Alpha virt. eigenvalues -- 1.76827 1.78847 1.99942 3.18405 3.21562 Alpha virt. eigenvalues -- 3.28327 3.30817 3.33353 23.11944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.103488 0.138424 0.139211 0.129344 0.019849 -0.015085 2 Cl 0.138424 17.365994 -0.037813 -0.037739 0.000206 -0.000016 3 Cl 0.139211 -0.037813 17.462705 0.001965 -0.016308 0.000125 4 Cl 0.129344 -0.037739 0.001965 17.413673 -0.014524 0.008178 5 C 0.019849 0.000206 -0.016308 -0.014524 5.864396 0.348009 6 H -0.015085 -0.000016 0.000125 0.008178 0.348009 0.423626 7 C 0.069319 0.000325 -0.010925 -0.015653 0.257415 -0.039878 8 H -0.010594 -0.000007 0.000418 0.005704 -0.024430 0.000109 9 H -0.010051 -0.000018 0.007367 0.000590 -0.031974 0.002098 10 Cl -0.034047 -0.000075 -0.066628 0.000580 0.176418 -0.031334 7 8 9 10 1 Ni 0.069319 -0.010594 -0.010051 -0.034047 2 Cl 0.000325 -0.000007 -0.000018 -0.000075 3 Cl -0.010925 0.000418 0.007367 -0.066628 4 Cl -0.015653 0.005704 0.000590 0.000580 5 C 0.257415 -0.024430 -0.031974 0.176418 6 H -0.039878 0.000109 0.002098 -0.031334 7 C 5.612677 0.354470 0.339068 -0.075531 8 H 0.354470 0.422955 -0.022254 0.001500 9 H 0.339068 -0.022254 0.427051 0.005848 10 Cl -0.075531 0.001500 0.005848 16.880121 Mulliken atomic charges: 1 1 Ni 0.470140 2 Cl -0.429281 3 Cl -0.480118 4 Cl -0.492118 5 C -0.579057 6 H 0.304169 7 C -0.491288 8 H 0.272130 9 H 0.282275 10 Cl 0.143148 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.470140 2 Cl -0.429281 3 Cl -0.480118 4 Cl -0.492118 5 C -0.274889 6 H 0.000000 7 C 0.063117 8 H 0.000000 9 H 0.000000 10 Cl 0.143148 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 2760.3985 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8766 Y= 4.6635 Z= -0.7392 Tot= 7.5385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.1763 YY= -94.0950 ZZ= -81.3819 XY= -2.0649 XZ= 2.0852 YZ= -2.6102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2919 YY= 2.7894 ZZ= 15.5025 XY= -2.0649 XZ= 2.0852 YZ= -2.6102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 391.7713 YYY= -119.0166 ZZZ= -64.2327 XYY= 122.4231 XXY= -45.3893 XXZ= -23.0550 XZZ= 103.9165 YZZ= -41.0676 YYZ= -27.6584 XYZ= 7.2262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2174.1364 YYYY= -1526.3679 ZZZZ= -362.6316 XXXY= 273.7041 XXXZ= 149.8705 YYYX= 282.0708 YYYZ= -171.7543 ZZZX= 159.8461 ZZZY= -160.3171 XXYY= -582.5363 XXZZ= -376.1031 YYZZ= -299.1205 XXYZ= -63.3852 YYXZ= 72.4255 ZZXY= 95.1402 N-N= 9.394160989242D+02 E-N=-1.001512512126D+04 KE= 3.398413824507D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:28:24 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 19:28:25 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 19:28:25 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 19:28:30 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.31203981D+00 1.83476059D+00-2.90823752D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001936189 0.034947029 -0.001548231 2 17 0.000286347 0.010056959 -0.000354092 3 17 -0.000255973 -0.010214107 -0.013855095 4 17 -0.002632072 0.007811926 0.000617423 5 6 -0.036938619 -0.042465589 -0.144568655 6 1 0.058693856 0.004388576 0.043149148 7 6 -0.008132355 -0.042834641 0.157167692 8 1 0.061554835 0.005258160 -0.030959241 9 1 -0.066317882 0.005456644 -0.035679594 10 17 -0.008194326 0.027595043 0.026030644 ------------------------------------------------------------------- Cartesian Forces: Max 0.157167692 RMS 0.048191385 Leave Link 716 at Sat Feb 6 19:28:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075394947 RMS 0.026582060 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 = .26582D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00927 0.01274 0.01484 0.02832 0.03371 Eigenvalues --- 0.04369 0.05758 0.05970 0.06894 0.09305 Eigenvalues --- 0.10169 0.11303 0.11303 0.11303 0.11720 Eigenvalues --- 0.18889 0.22011 0.24649 0.24971 0.29539 Eigenvalues --- 0.32021 0.47088 0.47688 0.476881000.00000 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=-8.97956022D-02 EMin= 9.26820001D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.07888302 RMS(Int)= 0.00327002 Iteration 2 RMS(Cart)= 0.00299899 RMS(Int)= 0.00047651 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00047650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 -0.01006 0.00000 -0.02483 -0.02483 4.28375 R2 4.30858 0.00023 0.00000 0.00056 0.00056 4.30913 R3 4.30858 -0.00263 0.00000 -0.00649 -0.00649 4.30208 R4 4.57414 -0.00386 0.00000 -0.02423 -0.02465 4.54949 R5 4.55953 -0.04128 0.00000 -0.12097 -0.12060 4.43892 R6 1.88973 0.07249 0.00000 0.06405 0.06405 1.95378 R7 2.83459 -0.07539 0.00000 -0.09524 -0.09513 2.73946 R8 3.32592 0.01972 0.00000 0.02563 0.02563 3.35155 R9 1.89624 0.06849 0.00000 0.06116 0.06116 1.95739 R10 1.88973 0.07517 0.00000 0.06642 0.06642 1.95614 A1 1.57080 -0.01446 0.00000 -0.01889 -0.01907 1.55172 A2 1.57080 0.01115 0.00000 0.01383 0.01394 1.58474 A3 2.81614 0.00736 0.00000 0.00646 0.00654 2.82269 A4 2.83584 0.00674 0.00000 0.00496 0.00525 2.84110 A5 1.57524 0.02265 0.00000 0.05303 0.05259 1.62783 A6 1.57683 0.00977 0.00000 -0.00244 -0.00196 1.57488 A7 1.56635 -0.01471 0.00000 -0.02531 -0.02533 1.54102 A8 1.56476 -0.01113 0.00000 -0.01432 -0.01433 1.55043 A9 1.74051 -0.00677 0.00000 0.00588 0.00536 1.74587 A10 1.71712 0.04262 0.00000 0.09617 0.09649 1.81361 A11 2.10482 0.00042 0.00000 0.00854 0.00819 2.11301 A12 2.09503 -0.01593 0.00000 -0.03309 -0.03494 2.06009 A13 2.08333 0.01551 0.00000 0.02455 0.02410 2.10744 A14 1.74777 -0.02462 0.00000 -0.02802 -0.02832 1.71946 A15 1.69104 0.01655 0.00000 0.02726 0.02647 1.71750 A16 2.15154 -0.01685 0.00000 -0.03664 -0.03662 2.11492 A17 2.00645 0.01519 0.00000 0.03335 0.03238 2.03883 A18 2.12520 0.00166 0.00000 0.00329 0.00347 2.12867 D1 1.04454 -0.01010 0.00000 -0.02872 -0.02866 1.01588 D2 -1.09501 -0.00407 0.00000 -0.02415 -0.02505 -1.12006 D3 2.62851 0.01210 0.00000 0.06966 0.07039 2.69890 D4 0.48896 0.01813 0.00000 0.07423 0.07401 0.56296 D5 -0.51308 -0.00106 0.00000 0.00331 0.00390 -0.50918 D6 -2.65264 0.00497 0.00000 0.00789 0.00752 -2.64512 D7 -0.99622 -0.00264 0.00000 -0.00761 -0.00770 -1.00392 D8 1.16931 -0.00254 0.00000 -0.00352 -0.00414 1.16517 D9 -2.58614 0.01400 0.00000 0.06255 0.06271 -2.52342 D10 -0.42061 0.01410 0.00000 0.06664 0.06628 -0.35433 D11 0.55546 -0.00131 0.00000 -0.00737 -0.00722 0.54824 D12 2.72098 -0.00121 0.00000 -0.00328 -0.00365 2.71733 D13 0.00000 0.00064 0.00000 -0.01340 -0.01375 -0.01374 D14 -3.14158 0.01176 0.00000 0.02707 0.02736 -3.11422 D15 3.14159 -0.03034 0.00000 -0.09354 -0.09349 3.04810 D16 0.00000 -0.01921 0.00000 -0.05307 -0.05238 -0.05238 Item Value Threshold Converged? Maximum Force 0.075395 0.000450 NO RMS Force 0.026582 0.000300 NO Maximum Displacement 0.291357 0.001800 NO RMS Displacement 0.079450 0.001200 NO Predicted change in Energy=-3.773975D-02 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 -1.022882 0.183072 0.002491 2 17 0 -1.003007 -2.083674 -0.008913 3 17 0 -3.297681 0.120368 -0.142785 4 17 0 1.253022 0.234855 -0.015455 5 6 0 -0.997093 2.465662 0.767408 6 1 0 -0.099070 2.473783 1.279685 7 6 0 -1.031545 2.430269 -0.681410 8 1 0 -0.158356 2.424444 -1.238549 9 1 0 -1.965723 2.449256 -1.126919 10 17 0 -2.493904 2.617608 1.706551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.266862 0.000000 3 Cl 2.280295 3.184533 0.000000 4 Cl 2.276564 3.235009 4.553924 0.000000 5 C 2.407484 4.615102 3.409041 3.263800 0.000000 6 H 2.780649 4.821618 4.218186 2.918619 1.033895 7 C 2.348977 4.563853 3.280417 3.237683 1.449659 8 H 2.703949 4.748534 4.045347 2.877890 2.174636 9 H 2.701871 4.766992 2.857683 4.061926 2.127672 10 Cl 3.315824 5.221843 3.209721 4.762591 1.773562 6 7 8 9 10 6 H 0.000000 7 C 2.171934 0.000000 8 H 2.519415 1.035808 0.000000 9 H 3.045774 1.035146 1.810981 0.000000 10 Cl 2.436828 2.806411 3.763736 2.887191 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1863814 0.7423417 0.5170480 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.0746626204 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 630 NPtTot= 83146 NUsed= 87699 NTot= 87731 NSgBfM= 101 101 101 101 101 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:31 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 19:28:31 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= -3410.99889541013 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. 87596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553428. IEnd= 140097 IEndB= 140097 NGot= 33554432 MDV= 17954683 LenX= 17954683 LenY= 17943217 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= -3410.80304107687 DIIS: error= 5.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.80304107687 IErMin= 1 ErrMin= 5.32D-03 ErrMax= 5.32D-03 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 GapD= 0.137 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.07D-03 MaxDP=2.96D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.81058023784 Delta-E= -0.007539160964 Rises=F Damp=F DIIS: error= 6.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.81058023784 IErMin= 1 ErrMin= 5.32D-03 ErrMax= 6.81D-03 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02 Coeff-Com: 0.145D+00 0.855D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.135D+00 0.865D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.65D-03 MaxDP=2.46D-02 DE=-7.54D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.79285490463 Delta-E= 0.017725333202 Rises=F Damp=F DIIS: error= 3.12D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.81058023784 IErMin= 1 ErrMin= 5.32D-03 ErrMax= 3.12D-02 EMaxC= 1.00D-01 BMatC= 3.20D-02 BMatP= 1.66D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.870D+00 0.130D+00 Coeff: 0.000D+00 0.870D+00 0.130D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=8.42D-04 MaxDP=1.11D-02 DE= 1.77D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.80929761566 Delta-E= -0.016442711029 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.81058023784 IErMin= 1 ErrMin= 5.32D-03 ErrMax= 1.10D-02 EMaxC= 1.00D-01 BMatC= 4.05D-03 BMatP= 1.66D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.616D+00 0.000D+00 0.384D+00 Coeff: 0.000D+00 0.616D+00 0.000D+00 0.384D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.64D-04 MaxDP=6.88D-03 DE=-1.64D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.81174844935 Delta-E= -0.002450833692 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.81174844935 IErMin= 5 ErrMin= 4.08D-04 ErrMax= 4.08D-04 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: -0.277D-02 0.804D-01 0.124D+00-0.345D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.276D-02 0.801D-01 0.123D+00-0.343D+00 0.114D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=7.65D-05 MaxDP=1.11D-03 DE=-2.45D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.81177088225 Delta-E= -0.000022432898 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.81177088225 IErMin= 6 ErrMin= 1.73D-04 ErrMax= 1.73D-04 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 1.38D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: -0.453D-03-0.331D-01 0.412D-01-0.161D+00 0.511D+00 0.643D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.452D-03-0.331D-01 0.411D-01-0.160D+00 0.510D+00 0.643D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=5.76D-04 DE=-2.24D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.81177786172 Delta-E= -0.000006979466 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.81177786172 IErMin= 7 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 7.54D-07 BMatP= 2.27D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.274D-03-0.264D-01-0.118D-01 0.193D-01 0.792D-04 0.326D+00 Coeff-Com: 0.692D+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: 0.273D-03-0.263D-01-0.118D-01 0.193D-01 0.791D-04 0.326D+00 Coeff: 0.693D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=5.31D-04 DE=-6.98D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.81178208284 Delta-E= -0.000004221118 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.81178208284 IErMin= 8 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 7.54D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.449D-03-0.455D-02-0.302D-02 0.173D-01-0.212D+00-0.300D+00 Coeff-Com: 0.121D+00 0.138D+01 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 0.100D+01 Coeff: 0.448D-03-0.455D-02-0.302D-02 0.173D-01-0.212D+00-0.299D+00 Coeff: 0.121D+00 0.138D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=1.02D-03 DE=-4.22D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.81178669640 Delta-E= -0.000004613561 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.81178669640 IErMin= 9 ErrMin= 5.97D-05 ErrMax= 5.97D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03 0.131D-01-0.189D-02 0.189D-01-0.165D+00-0.362D+00 Coeff-Com: -0.202D+00 0.955D+00 0.743D+00 Coeff: 0.152D-03 0.131D-01-0.189D-02 0.189D-01-0.165D+00-0.362D+00 Coeff: -0.202D+00 0.955D+00 0.743D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=6.48D-04 DE=-4.61D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.81178816864 Delta-E= -0.000001472245 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.81178816864 IErMin=10 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-04 0.458D-02 0.433D-03-0.202D-02 0.229D-01-0.424D-02 Coeff-Com: -0.897D-01-0.198D+00 0.211D+00 0.105D+01 Coeff: -0.976D-04 0.458D-02 0.433D-03-0.202D-02 0.229D-01-0.424D-02 Coeff: -0.897D-01-0.198D+00 0.211D+00 0.105D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=3.65D-04 DE=-1.47D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.81178847125 Delta-E= -0.000000302609 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.81178847125 IErMin=11 ErrMin= 9.71D-06 ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 6.43D-09 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-04-0.711D-03-0.201D-04-0.170D-02 0.319D-01 0.636D-01 Coeff-Com: 0.513D-02-0.230D+00-0.521D-01 0.348D+00 0.836D+00 Coeff: -0.591D-04-0.711D-03-0.201D-04-0.170D-02 0.319D-01 0.636D-01 Coeff: 0.513D-02-0.230D+00-0.521D-01 0.348D+00 0.836D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=1.02D-04 DE=-3.03D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.81178851178 Delta-E= -0.000000040525 Rises=F Damp=F DIIS: error= 5.58D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.81178851178 IErMin=12 ErrMin= 5.58D-06 ErrMax= 5.58D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 6.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04-0.215D-02 0.337D-04-0.870D-03 0.617D-02 0.280D-01 Coeff-Com: 0.323D-01-0.218D-01-0.906D-01-0.235D+00 0.301D+00 0.983D+00 Coeff: 0.133D-04-0.215D-02 0.337D-04-0.870D-03 0.617D-02 0.280D-01 Coeff: 0.323D-01-0.218D-01-0.906D-01-0.235D+00 0.301D+00 0.983D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=6.01D-05 DE=-4.05D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.81178852817 Delta-E= -0.000000016391 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.81178852817 IErMin=13 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04 0.235D-03-0.180D-05 0.766D-04-0.958D-02-0.226D-01 Coeff-Com: -0.174D-02 0.742D-01 0.226D-01-0.102D+00-0.289D+00-0.564D-01 Coeff-Com: 0.138D+01 Coeff: 0.184D-04 0.235D-03-0.180D-05 0.766D-04-0.958D-02-0.226D-01 Coeff: -0.174D-02 0.742D-01 0.226D-01-0.102D+00-0.289D+00-0.564D-01 Coeff: 0.138D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=3.91D-05 DE=-1.64D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.81178853514 Delta-E= -0.000000006979 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.81178853514 IErMin=14 ErrMin= 3.11D-06 ErrMax= 3.11D-06 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 7.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-05 0.671D-03-0.149D-03 0.110D-02-0.372D-02-0.825D-02 Coeff-Com: -0.751D-02 0.763D-02 0.249D-01 0.683D-01-0.990D-01-0.278D+00 Coeff-Com: 0.695D-01 0.122D+01 Coeff: -0.227D-05 0.671D-03-0.149D-03 0.110D-02-0.372D-02-0.825D-02 Coeff: -0.751D-02 0.763D-02 0.249D-01 0.683D-01-0.990D-01-0.278D+00 Coeff: 0.695D-01 0.122D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.99D-05 DE=-6.98D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.81178853669 Delta-E= -0.000000001549 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.81178853669 IErMin=15 ErrMin= 7.04D-07 ErrMax= 7.04D-07 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-06-0.139D-03 0.104D-03-0.519D-03 0.175D-02 0.230D-02 Coeff-Com: 0.964D-04-0.192D-02-0.804D-02-0.122D-01 0.385D-01 0.715D-01 Coeff-Com: -0.154D+00-0.274D+00 0.134D+01 Coeff: -0.811D-06-0.139D-03 0.104D-03-0.519D-03 0.175D-02 0.230D-02 Coeff: 0.964D-04-0.192D-02-0.804D-02-0.122D-01 0.385D-01 0.715D-01 Coeff: -0.154D+00-0.274D+00 0.134D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=6.37D-06 DE=-1.55D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.81178853683 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.81178853683 IErMin=16 ErrMin= 4.25D-07 ErrMax= 4.25D-07 EMaxC= 1.00D-01 BMatC= 6.25D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-06-0.113D-03 0.442D-04-0.217D-03 0.582D-03 0.123D-02 Coeff-Com: 0.128D-02-0.358D-03-0.446D-02-0.145D-01 0.169D-01 0.549D-01 Coeff-Com: -0.238D-01-0.224D+00 0.244D+00 0.948D+00 Coeff: 0.620D-06-0.113D-03 0.442D-04-0.217D-03 0.582D-03 0.123D-02 Coeff: 0.128D-02-0.358D-03-0.446D-02-0.145D-01 0.169D-01 0.549D-01 Coeff: -0.238D-01-0.224D+00 0.244D+00 0.948D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=8.82D-08 MaxDP=1.26D-06 DE=-1.33D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.81178853684 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.81178853684 IErMin=17 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 6.68D-13 BMatP= 6.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-06-0.140D-04-0.315D-05 0.316D-04-0.276D-03-0.188D-03 Coeff-Com: 0.654D-03 0.106D-02-0.510D-04-0.594D-02-0.204D-02 0.130D-01 Coeff-Com: 0.311D-01-0.524D-01-0.220D+00 0.431D+00 0.804D+00 Coeff: 0.479D-06-0.140D-04-0.315D-05 0.316D-04-0.276D-03-0.188D-03 Coeff: 0.654D-03 0.106D-02-0.510D-04-0.594D-02-0.204D-02 0.130D-01 Coeff: 0.311D-01-0.524D-01-0.220D+00 0.431D+00 0.804D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=7.28D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.81178853684 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3410.81178853684 IErMin=18 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 7.48D-14 BMatP= 6.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-07 0.220D-04-0.800D-05 0.461D-04-0.207D-03-0.371D-03 Coeff-Com: -0.119D-03 0.499D-03 0.104D-02 0.135D-02-0.427D-02-0.766D-02 Coeff-Com: 0.144D-01 0.309D-01-0.117D+00-0.124D+00 0.232D+00 0.973D+00 Coeff: 0.231D-07 0.220D-04-0.800D-05 0.461D-04-0.207D-03-0.371D-03 Coeff: -0.119D-03 0.499D-03 0.104D-02 0.135D-02-0.427D-02-0.766D-02 Coeff: 0.144D-01 0.309D-01-0.117D+00-0.124D+00 0.232D+00 0.973D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=3.35D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.81178853686 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3410.81178853686 IErMin=18 ErrMin= 2.03D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 3.04D-14 BMatP= 7.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-08 0.627D-05-0.147D-05 0.102D-04-0.387D-04-0.892D-04 Coeff-Com: -0.604D-04 0.723D-04 0.289D-03 0.663D-03-0.100D-02-0.281D-02 Coeff-Com: 0.181D-02 0.109D-01-0.135D-01-0.678D-01 0.157D-01 0.270D+00 Coeff-Com: 0.785D+00 Coeff: -0.789D-08 0.627D-05-0.147D-05 0.102D-04-0.387D-04-0.892D-04 Coeff: -0.604D-04 0.723D-04 0.289D-03 0.663D-03-0.100D-02-0.281D-02 Coeff: 0.181D-02 0.109D-01-0.135D-01-0.678D-01 0.157D-01 0.270D+00 Coeff: 0.785D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=3.64D-08 DE=-2.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.81178854 A.U. after 19 cycles Convg = 0.2929D-08 -V/T = 2.0037 KE= 3.398304236195D+03 PE=-1.000427919498D+04 EE= 2.261088507624D+03 Leave Link 502 at Sat Feb 6 19:29:03 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 19:29:03 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 19:29:03 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 19:29:10 2010, MaxMem= 33554432 cpu: 6.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.35615518D+00 1.77484539D+00-2.22752282D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001182168 0.039080016 0.001752933 2 17 0.002074650 0.006651908 -0.000102883 3 17 0.002670197 0.002789706 -0.005349954 4 17 -0.001315909 0.006082152 0.000081040 5 6 -0.014159556 -0.042903370 -0.099428427 6 1 0.029995469 0.003613883 0.023481978 7 6 -0.008540849 -0.038769528 0.101551215 8 1 0.032594824 0.004033883 -0.016283513 9 1 -0.032968740 0.006020513 -0.020519645 10 17 -0.009167918 0.013400838 0.014817256 ------------------------------------------------------------------- Cartesian Forces: Max 0.101551215 RMS 0.031787778 Leave Link 716 at Sat Feb 6 19:29:10 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 0.053485814 RMS 0.015609876 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 = .15610D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.43D-02 DEPred=-3.77D-02 R= 9.08D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9985D-01 Trust test= 9.08D-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)= 0.15175997 RMS(Int)= 0.01427279 Iteration 2 RMS(Cart)= 0.01603024 RMS(Int)= 0.00288062 Iteration 3 RMS(Cart)= 0.00015430 RMS(Int)= 0.00287909 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00287909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28375 -0.00663 -0.04966 0.00000 -0.04966 4.23409 R2 4.30913 -0.00240 0.00112 0.00000 0.00112 4.31025 R3 4.30208 -0.00118 -0.01299 0.00000 -0.01299 4.28910 R4 4.54949 -0.02320 -0.04930 0.00000 -0.05271 4.49678 R5 4.43892 -0.03449 -0.24121 0.00000 -0.23829 4.20063 R6 1.95378 0.03772 0.12811 0.00000 0.12811 2.08189 R7 2.73946 -0.05349 -0.19026 0.00000 -0.18906 2.55040 R8 3.35155 0.01673 0.05126 0.00000 0.05126 3.40280 R9 1.95739 0.03621 0.12232 0.00000 0.12232 2.07971 R10 1.95614 0.03869 0.13283 0.00000 0.13283 2.08897 A1 1.55172 0.00346 -0.03814 0.00000 -0.03939 1.51233 A2 1.58474 0.00843 0.02788 0.00000 0.02853 1.61326 A3 2.82269 0.00366 0.01308 0.00000 0.01274 2.83543 A4 2.84110 0.00477 0.01051 0.00000 0.01323 2.85432 A5 1.62783 0.00021 0.10517 0.00000 0.10161 1.72944 A6 1.57488 -0.00501 -0.00391 0.00000 0.00006 1.57493 A7 1.54102 -0.00985 -0.05066 0.00000 -0.05071 1.49031 A8 1.55043 -0.00781 -0.02867 0.00000 -0.02865 1.52177 A9 1.74587 -0.00300 0.01071 0.00000 0.00725 1.75312 A10 1.81361 0.01763 0.19298 0.00000 0.19493 2.00854 A11 2.11301 0.00226 0.01637 0.00000 0.01473 2.12773 A12 2.06009 -0.00779 -0.06988 0.00000 -0.07966 1.98043 A13 2.10744 0.00457 0.04820 0.00000 0.04602 2.15346 A14 1.71946 -0.00984 -0.05664 0.00000 -0.05843 1.66103 A15 1.71750 0.00897 0.05293 0.00000 0.04764 1.76514 A16 2.11492 -0.00742 -0.07323 0.00000 -0.07273 2.04219 A17 2.03883 0.00714 0.06476 0.00000 0.05802 2.09686 A18 2.12867 -0.00003 0.00695 0.00000 0.00810 2.13677 D1 1.01588 -0.00623 -0.05733 0.00000 -0.05761 0.95827 D2 -1.12006 -0.00296 -0.05009 0.00000 -0.05512 -1.17519 D3 2.69890 0.00698 0.14078 0.00000 0.14514 2.84404 D4 0.56296 0.01025 0.14801 0.00000 0.14762 0.71058 D5 -0.50918 -0.00265 0.00781 0.00000 0.01076 -0.49842 D6 -2.64512 0.00062 0.01504 0.00000 0.01324 -2.63187 D7 -1.00392 -0.00206 -0.01540 0.00000 -0.01607 -1.01998 D8 1.16517 -0.00233 -0.00828 0.00000 -0.01202 1.15315 D9 -2.52342 0.00321 0.12543 0.00000 0.12607 -2.39735 D10 -0.35433 0.00294 0.13255 0.00000 0.13012 -0.22421 D11 0.54824 0.00083 -0.01443 0.00000 -0.01348 0.53477 D12 2.71733 0.00056 -0.00731 0.00000 -0.00943 2.70790 D13 -0.01374 -0.00038 -0.02749 0.00000 -0.02992 -0.04366 D14 -3.11422 0.00814 0.05472 0.00000 0.05593 -3.05829 D15 3.04810 -0.01514 -0.18698 0.00000 -0.18640 2.86170 D16 -0.05238 -0.00662 -0.10476 0.00000 -0.10055 -0.15293 Item Value Threshold Converged? Maximum Force 0.053486 0.000450 NO RMS Force 0.015610 0.000300 NO Maximum Displacement 0.582200 0.001800 NO RMS Displacement 0.159351 0.001200 NO Predicted change in Energy=-1.067608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:10 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 -1.044822 0.184922 0.008814 2 17 0 -0.983658 -2.054483 -0.030528 3 17 0 -3.274546 -0.001543 -0.433905 4 17 0 1.218912 0.343889 -0.032936 5 6 0 -0.997778 2.443183 0.757483 6 1 0 -0.022628 2.463537 1.269713 7 6 0 -1.096942 2.326813 -0.583444 8 1 0 -0.155967 2.295057 -1.153301 9 1 0 -2.085461 2.388573 -1.074370 10 17 0 -2.373348 2.925695 1.814580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.240585 0.000000 3 Cl 2.280885 3.102490 0.000000 4 Cl 2.269693 3.256304 4.524518 0.000000 5 C 2.379593 4.566198 3.546796 3.153650 0.000000 6 H 2.797649 4.798616 4.421980 2.780508 1.101686 7 C 2.222877 4.417500 3.191482 3.098100 1.349615 8 H 2.567732 4.567734 3.939218 2.636772 2.093247 9 H 2.666889 4.695138 2.745319 4.022959 2.131131 10 Cl 3.540849 5.489794 3.799548 4.794097 1.800685 6 7 8 9 10 6 H 0.000000 7 C 2.146401 0.000000 8 H 2.432522 1.100536 0.000000 9 H 3.123399 1.105437 1.933370 0.000000 10 Cl 2.456899 2.781797 3.758032 2.952526 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1542837 0.7092668 0.4985532 Leave Link 202 at Sat Feb 6 19:29:10 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 928.3442660197 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 19:29:10 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:11 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 19:29:11 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= -3411.00256589748 Leave Link 401 at Sat Feb 6 19:29:13 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.80158310035 DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.80158310035 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.16D-02 EMaxC= 1.00D-01 BMatC= 3.94D-02 BMatP= 3.94D-02 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.29D-02 MaxDP=2.17D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3409.16596294692 Delta-E= 1.635620153427 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.32D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3410.80158310035 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 2.32D-01 EMaxC= 1.00D+00 BMatC= 2.63D+00 BMatP= 3.94D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D+00 0.210D-01 Coeff: 0.979D+00 0.210D-01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.96D-03 MaxDP=5.76D-02 DE= 1.64D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.82516371749 Delta-E= -1.659200770571 Rises=F Damp=F DIIS: error= 1.79D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3410.82516371749 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.79D-02 EMaxC= 1.00D+00 BMatC= 1.42D-02 BMatP= 3.94D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-01 0.600D-01 0.895D+00 Coeff: 0.448D-01 0.600D-01 0.895D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=1.68D-02 DE=-1.66D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.83317079632 Delta-E= -0.008007078830 Rises=F Damp=F DIIS: error= 6.19D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.83317079632 IErMin= 4 ErrMin= 6.19D-03 ErrMax= 6.19D-03 EMaxC= 1.00D+00 BMatC= 1.68D-03 BMatP= 1.42D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02 0.779D-02 0.315D+00 0.680D+00 Coeff: -0.297D-02 0.779D-02 0.315D+00 0.680D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.61D-04 MaxDP=9.17D-03 DE=-8.01D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.83389480865 Delta-E= -0.000724012328 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.83389480865 IErMin= 5 ErrMin= 1.41D-03 ErrMax= 1.41D-03 EMaxC= 1.00D+00 BMatC= 2.79D-04 BMatP= 1.68D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02-0.118D-02 0.126D+00 0.399D+00 0.479D+00 Coeff: -0.294D-02-0.118D-02 0.126D+00 0.399D+00 0.479D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=5.38D-03 DE=-7.24D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.83423248121 Delta-E= -0.000337672563 Rises=F Damp=F DIIS: error= 6.94D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.83423248121 IErMin= 6 ErrMin= 6.94D-04 ErrMax= 6.94D-04 EMaxC= 1.00D+00 BMatC= 2.83D-05 BMatP= 2.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02-0.787D-03 0.493D-01 0.818D-01 0.155D+00 0.716D+00 Coeff: -0.121D-02-0.787D-03 0.493D-01 0.818D-01 0.155D+00 0.716D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=8.13D-05 MaxDP=9.79D-04 DE=-3.38D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.83426983318 Delta-E= -0.000037351972 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.83426983318 IErMin= 7 ErrMin= 2.74D-04 ErrMax= 2.74D-04 EMaxC= 1.00D+00 BMatC= 2.55D-06 BMatP= 2.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03 0.298D-04-0.140D-01-0.755D-01-0.629D-01 0.358D+00 Coeff-Com: 0.794D+00 Coeff: 0.117D-03 0.298D-04-0.140D-01-0.755D-01-0.629D-01 0.358D+00 Coeff: 0.794D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=7.19D-05 MaxDP=1.25D-03 DE=-3.74D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.83428787040 Delta-E= -0.000018037221 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.83428787040 IErMin= 8 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D+00 BMatC= 2.66D-06 BMatP= 2.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03 0.233D-03-0.222D-01-0.348D-01-0.520D-01-0.217D-01 Coeff-Com: 0.189D+00 0.941D+00 Coeff: 0.313D-03 0.233D-03-0.222D-01-0.348D-01-0.520D-01-0.217D-01 Coeff: 0.189D+00 0.941D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=6.23D-05 MaxDP=1.13D-03 DE=-1.80D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.83430035238 Delta-E= -0.000012481971 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.83430035238 IErMin= 9 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D+00 BMatC= 5.20D-07 BMatP= 2.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03 0.147D-03-0.621D-02 0.202D-01 0.222D-04-0.264D+00 Coeff-Com: -0.426D+00 0.623D+00 0.105D+01 Coeff: 0.236D-03 0.147D-03-0.621D-02 0.202D-01 0.222D-04-0.264D+00 Coeff: -0.426D+00 0.623D+00 0.105D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=7.97D-05 MaxDP=1.52D-03 DE=-1.25D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.83430870913 Delta-E= -0.000008356753 Rises=F Damp=F DIIS: error= 9.47D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.83430870913 IErMin=10 ErrMin= 9.47D-05 ErrMax= 9.47D-05 EMaxC= 1.00D+00 BMatC= 6.09D-07 BMatP= 5.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-05-0.172D-04 0.653D-02 0.198D-01 0.154D-01-0.161D+00 Coeff-Com: -0.278D+00 0.271D-01 0.551D+00 0.819D+00 Coeff: 0.430D-05-0.172D-04 0.653D-02 0.198D-01 0.154D-01-0.161D+00 Coeff: -0.278D+00 0.271D-01 0.551D+00 0.819D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=7.96D-04 DE=-8.36D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.83431077073 Delta-E= -0.000002061601 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.83431077073 IErMin=11 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D+00 BMatC= 1.99D-08 BMatP= 5.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-04-0.198D-04 0.316D-02 0.384D-02 0.451D-02-0.771D-02 Coeff-Com: -0.138D-01-0.662D-01-0.191D-01 0.163D+00 0.933D+00 Coeff: -0.542D-04-0.198D-04 0.316D-02 0.384D-02 0.451D-02-0.771D-02 Coeff: -0.138D-01-0.662D-01-0.191D-01 0.163D+00 0.933D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.23D-04 DE=-2.06D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.83431094275 Delta-E= -0.000000172019 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.83431094275 IErMin=12 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D+00 BMatC= 7.86D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-04 0.296D-06-0.423D-03-0.145D-02-0.749D-03 0.339D-01 Coeff-Com: 0.528D-01-0.191D-01-0.141D+00-0.162D+00 0.364D+00 0.875D+00 Coeff: -0.293D-04 0.296D-06-0.423D-03-0.145D-02-0.749D-03 0.339D-01 Coeff: 0.528D-01-0.191D-01-0.141D+00-0.162D+00 0.364D+00 0.875D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=1.10D-04 DE=-1.72D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.83431099348 Delta-E= -0.000000050729 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.83431099348 IErMin=13 ErrMin= 7.98D-06 ErrMax= 7.98D-06 EMaxC= 1.00D+00 BMatC= 1.18D-09 BMatP= 7.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04 0.315D-05-0.770D-03-0.432D-03-0.510D-03 0.209D-02 Coeff-Com: 0.234D-02 0.199D-01-0.847D-03-0.532D-01-0.213D+00 0.138D+00 Coeff-Com: 0.111D+01 Coeff: 0.110D-04 0.315D-05-0.770D-03-0.432D-03-0.510D-03 0.209D-02 Coeff: 0.234D-02 0.199D-01-0.847D-03-0.532D-01-0.213D+00 0.138D+00 Coeff: 0.111D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=5.23D-05 DE=-5.07D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.83431101086 Delta-E= -0.000000017386 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.83431101086 IErMin=14 ErrMin= 4.24D-06 ErrMax= 4.24D-06 EMaxC= 1.00D+00 BMatC= 4.71D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.113D-05-0.448D-04-0.637D-04-0.866D-04-0.839D-02 Coeff-Com: -0.124D-01 0.805D-02 0.396D-01 0.367D-01-0.156D+00-0.248D+00 Coeff-Com: 0.264D+00 0.108D+01 Coeff: 0.110D-04-0.113D-05-0.448D-04-0.637D-04-0.866D-04-0.839D-02 Coeff: -0.124D-01 0.805D-02 0.396D-01 0.367D-01-0.156D+00-0.248D+00 Coeff: 0.264D+00 0.108D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=3.54D-05 DE=-1.74D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.83431101687 Delta-E= -0.000000006010 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.83431101687 IErMin=15 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D+00 BMatC= 7.14D-11 BMatP= 4.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-05-0.371D-06 0.201D-03 0.630D-04 0.780D-04-0.183D-02 Coeff-Com: -0.243D-02-0.390D-02 0.588D-02 0.196D-01 0.412D-01-0.900D-01 Coeff-Com: -0.306D+00 0.177D+00 0.116D+01 Coeff: -0.112D-05-0.371D-06 0.201D-03 0.630D-04 0.780D-04-0.183D-02 Coeff: -0.243D-02-0.390D-02 0.588D-02 0.196D-01 0.412D-01-0.900D-01 Coeff: -0.306D+00 0.177D+00 0.116D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=2.14D-05 DE=-6.01D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.83431101821 Delta-E= -0.000000001341 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.83431101821 IErMin=16 ErrMin= 4.00D-07 ErrMax= 4.00D-07 EMaxC= 1.00D+00 BMatC= 6.85D-12 BMatP= 7.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-05 0.179D-06-0.127D-04-0.522D-04-0.240D-04 0.169D-02 Coeff-Com: 0.254D-02-0.108D-02-0.786D-02-0.701D-02 0.220D-01 0.386D-01 Coeff-Com: -0.369D-01-0.113D+00-0.160D-01 0.112D+01 Coeff: -0.135D-05 0.179D-06-0.127D-04-0.522D-04-0.240D-04 0.169D-02 Coeff: 0.254D-02-0.108D-02-0.786D-02-0.701D-02 0.220D-01 0.386D-01 Coeff: -0.369D-01-0.113D+00-0.160D-01 0.112D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=3.67D-06 DE=-1.34D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.83431101829 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.83431101829 IErMin=17 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D+00 BMatC= 2.71D-12 BMatP= 6.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-06 0.288D-07-0.261D-04-0.725D-04-0.524D-04 0.101D-02 Coeff-Com: 0.154D-02-0.683D-03-0.349D-02-0.408D-02 0.462D-02 0.185D-01 Coeff-Com: 0.181D-01-0.438D-01-0.127D+00 0.229D+00 0.906D+00 Coeff: -0.415D-06 0.288D-07-0.261D-04-0.725D-04-0.524D-04 0.101D-02 Coeff: 0.154D-02-0.683D-03-0.349D-02-0.408D-02 0.462D-02 0.185D-01 Coeff: 0.181D-01-0.438D-01-0.127D+00 0.229D+00 0.906D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=9.27D-08 MaxDP=1.07D-06 DE=-7.64D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.83431101830 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3410.83431101830 IErMin=18 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D+00 BMatC= 1.90D-12 BMatP= 2.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-06-0.378D-07-0.803D-05-0.240D-04-0.245D-04-0.609D-04 Coeff-Com: -0.971D-04-0.290D-03 0.131D-02 0.758D-03-0.390D-02-0.715D-02 Coeff-Com: 0.162D-01 0.261D-01-0.397D-01-0.388D+00 0.470D+00 0.925D+00 Coeff: 0.219D-06-0.378D-07-0.803D-05-0.240D-04-0.245D-04-0.609D-04 Coeff: -0.971D-04-0.290D-03 0.131D-02 0.758D-03-0.390D-02-0.715D-02 Coeff: 0.162D-01 0.261D-01-0.397D-01-0.388D+00 0.470D+00 0.925D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=9.33D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.83431101830 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3410.83431101830 IErMin=19 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D+00 BMatC= 5.22D-14 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-07-0.199D-07 0.221D-05-0.483D-05-0.363D-05-0.584D-04 Coeff-Com: -0.669D-04-0.739D-04 0.365D-03 0.376D-03-0.867D-05-0.208D-02 Coeff-Com: -0.329D-02 0.751D-02 0.122D-01-0.731D-01-0.291D-01 0.814D-01 Coeff-Com: 0.101D+01 Coeff: 0.388D-07-0.199D-07 0.221D-05-0.483D-05-0.363D-05-0.584D-04 Coeff: -0.669D-04-0.739D-04 0.365D-03 0.376D-03-0.867D-05-0.208D-02 Coeff: -0.329D-02 0.751D-02 0.122D-01-0.731D-01-0.291D-01 0.814D-01 Coeff: 0.101D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.81D-07 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3410.83431101831 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 7.34D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3410.83431101831 IErMin=20 ErrMin= 7.34D-09 ErrMax= 7.34D-09 EMaxC= 1.00D+00 BMatC= 3.24D-15 BMatP= 5.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.67D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.79D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.84D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.31D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.48D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.106D-04-0.428D-05 0.234D-04 0.183D-05-0.300D-04 0.109D-03 Coeff-Com: 0.412D-04-0.912D-03 0.184D-03 0.261D-02 0.563D-02-0.177D-01 Coeff-Com: -0.275D-01 0.691D-01 0.968D+00 Coeff: -0.106D-04-0.428D-05 0.234D-04 0.183D-05-0.300D-04 0.109D-03 Coeff: 0.412D-04-0.912D-03 0.184D-03 0.261D-02 0.563D-02-0.177D-01 Coeff: -0.275D-01 0.691D-01 0.968D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.69D-09 MaxDP=1.85D-08 DE=-1.36D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.83431102 A.U. after 20 cycles Convg = 0.1692D-08 -V/T = 2.0037 KE= 3.398275668390D+03 PE=-9.992601855282D+03 EE= 2.255147609854D+03 Leave Link 502 at Sat Feb 6 19:29:43 2010, MaxMem= 33554432 cpu: 30.4 (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 19:29:43 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 19:29:44 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 19:29:49 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.39431896D+00 1.62824263D+00-7.93163771D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.006195116 0.041435830 0.006851722 2 17 0.006303704 -0.000864279 0.000873510 3 17 0.001746227 0.010792339 -0.000499122 4 17 0.002116403 0.001445324 -0.000235805 5 6 0.025177382 -0.030457835 0.009474608 6 1 -0.013634475 0.000251475 -0.004271844 7 6 -0.011354742 -0.033154637 -0.023192500 8 1 -0.012105282 0.003659019 0.002335663 9 1 0.016027023 0.004640631 0.002982833 10 17 -0.008081124 0.002252133 0.005680934 ------------------------------------------------------------------- Cartesian Forces: Max 0.041435830 RMS 0.014314140 Leave Link 716 at Sat Feb 6 19:29:49 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 0.032510951 RMS 0.008993592 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 = .89936D-02 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 --- 0.00838 0.01168 0.01339 0.02710 0.03214 Eigenvalues --- 0.04397 0.05365 0.06004 0.06271 0.08656 Eigenvalues --- 0.09587 0.11298 0.11303 0.11348 0.11966 Eigenvalues --- 0.16977 0.22395 0.24052 0.24737 0.29146 Eigenvalues --- 0.36441 0.44387 0.47338 0.476901000.00000 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=-2.33603463D-02 EMin= 8.38043567D-03 Quartic linear search produced a step of -0.06459. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.07115403 RMS(Int)= 0.02756225 Iteration 2 RMS(Cart)= 0.03454853 RMS(Int)= 0.00095335 Iteration 3 RMS(Cart)= 0.00015972 RMS(Int)= 0.00094312 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00094312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23409 0.00102 0.00321 -0.00127 0.00194 4.23603 R2 4.31025 -0.00249 -0.00007 -0.01810 -0.01818 4.29207 R3 4.28910 0.00221 0.00084 0.01272 0.01356 4.30266 R4 4.49678 -0.03251 0.00340 -0.36924 -0.36534 4.13144 R5 4.20063 -0.02181 0.01539 -0.29578 -0.28017 3.92046 R6 2.08189 -0.01405 -0.00827 -0.00851 -0.01679 2.06510 R7 2.55040 0.02131 0.01221 0.02027 0.03136 2.58176 R8 3.40280 0.01011 -0.00331 0.03693 0.03362 3.43642 R9 2.07971 -0.01166 -0.00790 -0.00515 -0.01305 2.06666 R10 2.08897 -0.01540 -0.00858 -0.01040 -0.01898 2.06999 A1 1.51233 0.01541 0.00254 0.05638 0.05920 1.57153 A2 1.61326 0.00094 -0.00184 0.00636 0.00387 1.61713 A3 2.83543 -0.00591 -0.00082 -0.02877 -0.03151 2.80392 A4 2.85432 -0.00334 -0.00085 -0.02594 -0.02917 2.82515 A5 1.72944 -0.01250 -0.00656 -0.02438 -0.02868 1.70076 A6 1.57493 -0.01626 0.00000 -0.06720 -0.06840 1.50653 A7 1.49031 -0.00157 0.00328 -0.01591 -0.01240 1.47791 A8 1.52177 -0.00056 0.00185 -0.01257 -0.01052 1.51125 A9 1.75312 0.00018 -0.00047 0.00165 0.00227 1.75539 A10 2.00854 -0.00026 -0.01259 0.01789 0.00613 2.01466 A11 2.12773 0.00284 -0.00095 0.01684 0.01599 2.14373 A12 1.98043 -0.00062 0.00515 -0.01673 -0.01162 1.96881 A13 2.15346 -0.00218 -0.00297 -0.00354 -0.00591 2.14755 A14 1.66103 0.00502 0.00377 0.02899 0.03309 1.69412 A15 1.76514 0.00731 -0.00308 0.05960 0.05729 1.82243 A16 2.04219 0.00169 0.00470 -0.00326 0.00222 2.04442 A17 2.09686 0.00200 -0.00375 0.02240 0.01973 2.11658 A18 2.13677 -0.00403 -0.00052 -0.02358 -0.02598 2.11079 D1 0.95827 -0.00209 0.00372 -0.04005 -0.03571 0.92256 D2 -1.17519 -0.00132 0.00356 -0.02996 -0.02622 -1.20140 D3 2.84404 0.00294 -0.00937 0.04196 0.03314 2.87717 D4 0.71058 0.00371 -0.00953 0.05205 0.04263 0.75321 D5 -0.49842 -0.00285 -0.00069 -0.02331 -0.02461 -0.52303 D6 -2.63187 -0.00209 -0.00086 -0.01322 -0.01512 -2.64699 D7 -1.01998 0.00049 0.00104 0.01568 0.01593 -1.00405 D8 1.15315 -0.00043 0.00078 0.01430 0.01619 1.16934 D9 -2.39735 -0.00098 -0.00814 0.02789 0.01791 -2.37944 D10 -0.22421 -0.00190 -0.00840 0.02650 0.01816 -0.20605 D11 0.53477 0.00229 0.00087 -0.00174 -0.00099 0.53378 D12 2.70790 0.00136 0.00061 -0.00312 -0.00073 2.70717 D13 -0.04366 -0.00118 0.00193 -0.00875 -0.00674 -0.05040 D14 -3.05829 0.00203 -0.00361 0.03122 0.02650 -3.03179 D15 2.86170 -0.00098 0.01204 -0.02943 -0.01639 2.84531 D16 -0.15293 0.00224 0.00649 0.01053 0.01685 -0.13608 Item Value Threshold Converged? Maximum Force 0.032511 0.000450 NO RMS Force 0.008994 0.000300 NO Maximum Displacement 0.367459 0.001800 NO RMS Displacement 0.100936 0.001200 NO Predicted change in Energy=-1.482434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:49 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 -1.045951 0.276129 0.040318 2 17 0 -0.960258 -1.963845 0.041215 3 17 0 -3.259786 0.192908 -0.460344 4 17 0 1.221531 0.468380 -0.035169 5 6 0 -0.993869 2.342713 0.751840 6 1 0 -0.028663 2.354198 1.264150 7 6 0 -1.110550 2.246453 -0.605969 8 1 0 -0.183725 2.228164 -1.186220 9 1 0 -2.083233 2.339337 -1.101092 10 17 0 -2.371733 2.831208 1.833377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.241613 0.000000 3 Cl 2.271268 3.192331 0.000000 4 Cl 2.276869 3.268296 4.509863 0.000000 5 C 2.186263 4.364924 3.350438 3.006744 0.000000 6 H 2.617443 4.583550 4.252671 2.609124 1.092802 7 C 2.074618 4.262399 2.976151 2.987634 1.366208 8 H 2.461356 4.436501 3.759165 2.529131 2.103694 9 H 2.575966 4.591657 2.530216 3.944381 2.149437 10 Cl 3.391340 5.310051 3.606996 4.688919 1.818477 6 7 8 9 10 6 H 0.000000 7 C 2.163200 0.000000 8 H 2.458504 1.093631 0.000000 9 H 3.133025 1.095393 1.904662 0.000000 10 Cl 2.457953 2.807655 3.777433 2.989360 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1641269 0.7503672 0.5289727 Leave Link 202 at Sat Feb 6 19:29:49 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 945.8652065979 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 19:29:49 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 101 101 101 101 101 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:50 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 19:29:50 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= -3411.03773074638 Leave Link 401 at Sat Feb 6 19:29:52 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.84570074501 DIIS: error= 9.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.84570074501 IErMin= 1 ErrMin= 9.56D-03 ErrMax= 9.56D-03 EMaxC= 1.00D-01 BMatC= 1.86D-02 BMatP= 1.86D-02 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.29D-03 MaxDP=7.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.85205970510 Delta-E= -0.006358960098 Rises=F Damp=F DIIS: error= 9.86D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.85205970510 IErMin= 1 ErrMin= 9.56D-03 ErrMax= 9.86D-03 EMaxC= 1.00D-01 BMatC= 3.96D-03 BMatP= 1.86D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.86D-02 Coeff-Com: 0.180D+00 0.820D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.162D+00 0.838D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.35D-03 MaxDP=3.26D-02 DE=-6.36D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.81863378140 Delta-E= 0.033425923701 Rises=F Damp=F DIIS: error= 4.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.85205970510 IErMin= 1 ErrMin= 9.56D-03 ErrMax= 4.27D-02 EMaxC= 1.00D-01 BMatC= 6.39D-02 BMatP= 3.96D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.857D+00 0.143D+00 Coeff: 0.000D+00 0.857D+00 0.143D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=1.65D-02 DE= 3.34D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.85036831900 Delta-E= -0.031734537601 Rises=F Damp=F DIIS: error= 1.40D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.85205970510 IErMin= 1 ErrMin= 9.56D-03 ErrMax= 1.40D-02 EMaxC= 1.00D-01 BMatC= 7.22D-03 BMatP= 3.96D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.580D+00 0.000D+00 0.420D+00 Coeff: 0.000D+00 0.580D+00 0.000D+00 0.420D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=6.61D-04 MaxDP=1.13D-02 DE=-3.17D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.85464451622 Delta-E= -0.004276197220 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.85464451622 IErMin= 5 ErrMin= 1.90D-04 ErrMax= 1.90D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.130D-02 0.105D+00 0.522D-01-0.800D-01 0.924D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.130D-02 0.105D+00 0.521D-01-0.798D-01 0.924D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=8.69D-05 MaxDP=1.44D-03 DE=-4.28D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.85466470451 Delta-E= -0.000020188281 Rises=F Damp=F DIIS: error= 9.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.85466470451 IErMin= 6 ErrMin= 9.16D-05 ErrMax= 9.16D-05 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.455D-01 0.321D-01-0.130D+00 0.459D+00 0.684D+00 Coeff: 0.105D-04-0.455D-01 0.321D-01-0.130D+00 0.459D+00 0.684D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=5.14D-04 DE=-2.02D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.85466923074 Delta-E= -0.000004526234 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.85466923074 IErMin= 6 ErrMin= 9.16D-05 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 5.47D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-04-0.121D-01-0.534D-02 0.143D-01-0.752D-01 0.920D-01 Coeff-Com: 0.986D+00 Coeff: 0.766D-04-0.121D-01-0.534D-02 0.143D-01-0.752D-01 0.920D-01 Coeff: 0.986D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.51D-04 DE=-4.53D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.85467029222 Delta-E= -0.000001061478 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.85467029222 IErMin= 8 ErrMin= 5.94D-05 ErrMax= 5.94D-05 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 5.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04 0.456D-02-0.758D-02 0.329D-01-0.139D+00-0.123D+00 Coeff-Com: 0.540D+00 0.693D+00 Coeff: 0.797D-04 0.456D-02-0.758D-02 0.329D-01-0.139D+00-0.123D+00 Coeff: 0.540D+00 0.693D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.85D-04 DE=-1.06D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.85467068417 Delta-E= -0.000000391955 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.85467068417 IErMin= 9 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-05 0.694D-02-0.108D-02 0.960D-02-0.421D-01-0.917D-01 Coeff-Com: -0.712D-02 0.304D+00 0.821D+00 Coeff: 0.757D-05 0.694D-02-0.108D-02 0.960D-02-0.421D-01-0.917D-01 Coeff: -0.712D-02 0.304D+00 0.821D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=9.92D-05 DE=-3.92D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.85467078362 Delta-E= -0.000000099449 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.85467078362 IErMin=10 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-04 0.273D-02 0.368D-03-0.117D-02 0.110D-01-0.844D-02 Coeff-Com: -0.113D+00-0.337D-01 0.258D+00 0.885D+00 Coeff: -0.287D-04 0.273D-02 0.368D-03-0.117D-02 0.110D-01-0.844D-02 Coeff: -0.113D+00-0.337D-01 0.258D+00 0.885D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=6.69D-05 DE=-9.94D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.85467082835 Delta-E= -0.000000044733 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.85467082835 IErMin=11 ErrMin= 8.67D-06 ErrMax= 8.67D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-05-0.172D-02 0.303D-03-0.292D-02 0.146D-01 0.286D-01 Coeff-Com: -0.210D-01-0.980D-01-0.202D+00 0.181D+00 0.110D+01 Coeff: -0.684D-05-0.172D-02 0.303D-03-0.292D-02 0.146D-01 0.286D-01 Coeff: -0.210D-01-0.980D-01-0.202D+00 0.181D+00 0.110D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=5.88D-05 DE=-4.47D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.85467084617 Delta-E= -0.000000017817 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.85467084617 IErMin=12 ErrMin= 4.76D-06 ErrMax= 4.76D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.206D-02 0.244D-03-0.119D-02-0.469D-03 0.968D-02 Coeff-Com: 0.416D-01-0.631D-02-0.136D+00-0.338D+00 0.325D+00 0.111D+01 Coeff: 0.156D-04-0.206D-02 0.244D-03-0.119D-02-0.469D-03 0.968D-02 Coeff: 0.416D-01-0.631D-02-0.136D+00-0.338D+00 0.325D+00 0.111D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=4.27D-05 DE=-1.78D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.85467085266 Delta-E= -0.000000006492 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.85467085266 IErMin=13 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-06 0.413D-03-0.154D-03 0.785D-03-0.333D-02-0.696D-02 Coeff-Com: 0.465D-02 0.211D-01 0.537D-01-0.583D-01-0.302D+00 0.533D-01 Coeff-Com: 0.124D+01 Coeff: 0.745D-06 0.413D-03-0.154D-03 0.785D-03-0.333D-02-0.696D-02 Coeff: 0.465D-02 0.211D-01 0.537D-01-0.583D-01-0.302D+00 0.533D-01 Coeff: 0.124D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=2.14D-05 DE=-6.49D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.85467085362 Delta-E= -0.000000000962 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.85467085362 IErMin=14 ErrMin= 2.24D-07 ErrMax= 2.24D-07 EMaxC= 1.00D-01 BMatC= 5.59D-12 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-06 0.255D-03-0.645D-04 0.313D-03-0.973D-03-0.255D-02 Coeff-Com: -0.158D-02 0.596D-02 0.238D-01 0.458D-02-0.119D+00-0.495D-01 Coeff-Com: 0.426D+00 0.712D+00 Coeff: -0.711D-06 0.255D-03-0.645D-04 0.313D-03-0.973D-03-0.255D-02 Coeff: -0.158D-02 0.596D-02 0.238D-01 0.458D-02-0.119D+00-0.495D-01 Coeff: 0.426D+00 0.712D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.97D-08 MaxDP=2.03D-06 DE=-9.62D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.85467085367 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 7.81D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.85467085367 IErMin=15 ErrMin= 7.81D-08 ErrMax= 7.81D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 5.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-06 0.337D-04-0.201D-05 0.791D-05 0.543D-04 0.378D-04 Coeff-Com: -0.108D-02-0.772D-03 0.130D-02 0.912D-02-0.256D-02-0.242D-01 Coeff-Com: -0.107D-01 0.290D+00 0.739D+00 Coeff: -0.241D-06 0.337D-04-0.201D-05 0.791D-05 0.543D-04 0.378D-04 Coeff: -0.108D-02-0.772D-03 0.130D-02 0.912D-02-0.256D-02-0.242D-01 Coeff: -0.107D-01 0.290D+00 0.739D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=5.16D-07 DE=-4.37D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.85467085368 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.68D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.85467085368 IErMin=16 ErrMin= 5.68D-08 ErrMax= 5.68D-08 EMaxC= 1.00D-01 BMatC= 2.44D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-07-0.380D-04 0.930D-05-0.513D-04 0.179D-03 0.491D-03 Coeff-Com: 0.816D-04-0.130D-02-0.404D-02 0.191D-02 0.218D-01 0.717D-03 Coeff-Com: -0.854D-01-0.344D-01 0.245D+00 0.855D+00 Coeff: 0.532D-07-0.380D-04 0.930D-05-0.513D-04 0.179D-03 0.491D-03 Coeff: 0.816D-04-0.130D-02-0.404D-02 0.191D-02 0.218D-01 0.717D-03 Coeff: -0.854D-01-0.344D-01 0.245D+00 0.855D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=3.56D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.85467085367 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3410.85467085368 IErMin=17 ErrMin= 3.71D-08 ErrMax= 3.71D-08 EMaxC= 1.00D-01 BMatC= 4.64D-14 BMatP= 2.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-07-0.137D-04 0.674D-06-0.457D-05-0.628D-05 0.330D-04 Coeff-Com: 0.353D-03 0.243D-03-0.891D-03-0.227D-02 0.307D-02 0.599D-02 Coeff-Com: -0.511D-02-0.979D-01-0.194D+00 0.811D-01 0.121D+01 Coeff: 0.542D-07-0.137D-04 0.674D-06-0.457D-05-0.628D-05 0.330D-04 Coeff: 0.353D-03 0.243D-03-0.891D-03-0.227D-02 0.307D-02 0.599D-02 Coeff: -0.511D-02-0.979D-01-0.194D+00 0.811D-01 0.121D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=3.87D-07 DE= 1.09D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.85467085369 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3410.85467085369 IErMin=18 ErrMin= 1.65D-08 ErrMax= 1.65D-08 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 4.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-09 0.887D-05-0.173D-05 0.116D-04-0.424D-04-0.121D-03 Coeff-Com: -0.464D-04 0.412D-03 0.952D-03-0.786D-03-0.588D-02 0.697D-03 Coeff-Com: 0.242D-01 0.110D-03-0.736D-01-0.236D+00 0.125D+00 0.117D+01 Coeff: 0.759D-09 0.887D-05-0.173D-05 0.116D-04-0.424D-04-0.121D-03 Coeff: -0.464D-04 0.412D-03 0.952D-03-0.786D-03-0.588D-02 0.697D-03 Coeff: 0.242D-01 0.110D-03-0.736D-01-0.236D+00 0.125D+00 0.117D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.08D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.85467085369 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 5.17D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -3410.85467085369 IErMin=19 ErrMin= 5.17D-09 ErrMax= 5.17D-09 EMaxC= 1.00D-01 BMatC= 1.06D-15 BMatP= 1.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.72D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.85D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.86D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.26D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.692D-06 0.114D-05-0.327D-05-0.482D-04 0.342D-04-0.123D-03 Coeff-Com: 0.972D-04 0.308D-03-0.718D-03 0.701D-02 0.188D-01 0.816D-02 Coeff-Com: -0.126D+00-0.697D-01 0.116D+01 Coeff: -0.692D-06 0.114D-05-0.327D-05-0.482D-04 0.342D-04-0.123D-03 Coeff: 0.972D-04 0.308D-03-0.718D-03 0.701D-02 0.188D-01 0.816D-02 Coeff: -0.126D+00-0.697D-01 0.116D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=5.59D-08 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.85467085 A.U. after 19 cycles Convg = 0.3090D-08 -V/T = 2.0037 KE= 3.398256671062D+03 PE=-1.002718904849D+04 EE= 2.272212499975D+03 Leave Link 502 at Sat Feb 6 19:30:22 2010, MaxMem= 33554432 cpu: 30.4 (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 19:30:22 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 19:30:22 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 19:30:28 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.38293741D+00 1.19442949D+00-1.65045273D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.005172829 0.042960311 0.005639724 2 17 0.003322029 -0.003857734 0.001104072 3 17 -0.000841083 0.001058186 0.000082180 4 17 0.004300088 -0.003373169 0.000431160 5 6 0.013180900 -0.034017979 0.006564010 6 1 -0.008838338 0.004558993 -0.003650713 7 6 -0.005398633 -0.025163455 -0.018203006 8 1 -0.007727908 0.007751099 0.001308332 9 1 0.011082963 0.006938025 0.004007504 10 17 -0.003907188 0.003145723 0.002716736 ------------------------------------------------------------------- Cartesian Forces: Max 0.042960311 RMS 0.012628314 Leave Link 716 at Sat Feb 6 19:30:28 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 0.027937373 RMS 0.006315764 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 = .63158D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.04D-02 DEPred=-1.48D-02 R= 1.37D+00 SS= 1.41D+00 RLast= 4.91D-01 DXNew= 8.4853D-01 1.4716D+00 Trust test= 1.37D+00 RLast= 4.91D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00946 0.01292 0.01426 0.01801 0.02968 Eigenvalues --- 0.03201 0.04778 0.06008 0.06678 0.08788 Eigenvalues --- 0.09786 0.11289 0.11307 0.11546 0.11711 Eigenvalues --- 0.16593 0.23641 0.24064 0.28306 0.29490 Eigenvalues --- 0.35203 0.41469 0.47268 0.476901000.00000 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=-1.32375138D-02 EMin= 9.46457072D-03 Quartic linear search produced a step of 0.83010. Iteration 1 RMS(Cart)= 0.06434644 RMS(Int)= 0.06627346 Iteration 2 RMS(Cart)= 0.05012615 RMS(Int)= 0.03073557 Iteration 3 RMS(Cart)= 0.04624352 RMS(Int)= 0.00609254 Iteration 4 RMS(Cart)= 0.00062531 RMS(Int)= 0.00607119 Iteration 5 RMS(Cart)= 0.00000298 RMS(Int)= 0.00607119 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00607119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23603 0.00398 0.00161 0.04425 0.04586 4.28190 R2 4.29207 0.00076 -0.01509 0.01633 0.00124 4.29331 R3 4.30266 0.00398 0.01126 0.04237 0.05362 4.35628 R4 4.13144 -0.02794 -0.30327 -0.34572 -0.64597 3.48547 R5 3.92046 -0.00952 -0.23257 -0.02547 -0.25817 3.66229 R6 2.06510 -0.00947 -0.01394 -0.02378 -0.03772 2.02738 R7 2.58176 0.01340 0.02603 0.03218 0.05440 2.63616 R8 3.43642 0.00542 0.02791 0.02272 0.05063 3.48705 R9 2.06666 -0.00738 -0.01083 -0.01809 -0.02892 2.03775 R10 2.06999 -0.01106 -0.01576 -0.02849 -0.04425 2.02575 A1 1.57153 0.00238 0.04914 -0.00405 0.04462 1.61615 A2 1.61713 -0.00560 0.00321 -0.03236 -0.02997 1.58716 A3 2.80392 -0.00555 -0.02616 -0.03596 -0.06675 2.73717 A4 2.82515 -0.00146 -0.02421 -0.00838 -0.03607 2.78909 A5 1.70076 -0.00059 -0.02381 -0.01279 -0.03564 1.66512 A6 1.50653 -0.00257 -0.05678 0.01692 -0.03958 1.46695 A7 1.47791 0.00475 -0.01029 0.02062 0.00822 1.48613 A8 1.51125 0.00557 -0.00874 0.05116 0.04516 1.55641 A9 1.75539 0.00176 0.00188 0.05059 0.05633 1.81172 A10 2.01466 -0.00062 0.00509 0.02214 0.03318 2.04785 A11 2.14373 0.00167 0.01328 -0.01156 -0.00558 2.13814 A12 1.96881 -0.00066 -0.00964 -0.01011 -0.02677 1.94204 A13 2.14755 -0.00211 -0.00490 -0.01984 -0.02842 2.11913 A14 1.69412 0.00868 0.02747 0.12501 0.14505 1.83917 A15 1.82243 0.00740 0.04756 0.09972 0.14059 1.96302 A16 2.04442 0.00185 0.00184 0.00209 0.01382 2.05823 A17 2.11658 0.00072 0.01637 -0.01116 0.01246 2.12904 A18 2.11079 -0.00345 -0.02156 -0.00640 -0.05031 2.06049 D1 0.92256 0.00022 -0.02964 0.06480 0.03450 0.95706 D2 -1.20140 0.00015 -0.02176 0.03167 0.00829 -1.19311 D3 2.87717 -0.00100 0.02751 -0.03490 -0.00583 2.87134 D4 0.75321 -0.00106 0.03539 -0.06803 -0.03204 0.72117 D5 -0.52303 0.00110 -0.02043 0.08786 0.06648 -0.45655 D6 -2.64699 0.00104 -0.01255 0.05474 0.04027 -2.60672 D7 -1.00405 -0.00020 0.01322 -0.04971 -0.04691 -1.05096 D8 1.16934 0.00193 0.01344 0.02567 0.04716 1.21650 D9 -2.37944 -0.00094 0.01486 -0.09489 -0.09047 -2.46991 D10 -0.20605 0.00120 0.01508 -0.01951 0.00360 -0.20245 D11 0.53378 -0.00096 -0.00082 0.00394 -0.00565 0.52813 D12 2.70717 0.00117 -0.00061 0.07932 0.08842 2.79559 D13 -0.05040 -0.00006 -0.00560 0.06267 0.05816 0.00776 D14 -3.03179 0.00638 0.02200 0.17110 0.18641 -2.84538 D15 2.84531 -0.00590 -0.01361 -0.15630 -0.16214 2.68317 D16 -0.13608 0.00054 0.01398 -0.04787 -0.03389 -0.16997 Item Value Threshold Converged? Maximum Force 0.027937 0.000450 NO RMS Force 0.006316 0.000300 NO Maximum Displacement 0.408402 0.001800 NO RMS Displacement 0.141434 0.001200 NO Predicted change in Energy=-2.316443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:28 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 -1.041036 0.400419 0.057793 2 17 0 -0.935620 -1.861274 0.146430 3 17 0 -3.274461 0.383216 -0.358318 4 17 0 1.259551 0.546059 0.073424 5 6 0 -0.998428 2.126596 0.706195 6 1 0 -0.050421 2.189531 1.204508 7 6 0 -1.121353 2.189891 -0.681932 8 1 0 -0.220405 2.299268 -1.264276 9 1 0 -2.058767 2.393862 -1.160253 10 17 0 -2.375297 2.648075 1.818534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.265883 0.000000 3 Cl 2.271923 3.280653 0.000000 4 Cl 2.305245 3.258736 4.557432 0.000000 5 C 1.844432 4.027455 3.058250 2.827891 0.000000 6 H 2.344609 4.279267 4.012435 2.386708 1.072843 7 C 1.938002 4.139156 2.829254 2.990225 1.394995 8 H 2.454980 4.451037 3.717428 2.655833 2.125533 9 H 2.548180 4.590758 2.482681 3.993440 2.163186 10 Cl 3.151575 5.020242 3.267533 4.547087 1.845266 6 7 8 9 10 6 H 0.000000 7 C 2.169227 0.000000 8 H 2.477061 1.078330 0.000000 9 H 3.109227 1.071980 1.843731 0.000000 10 Cl 2.447926 2.834544 3.777426 3.006325 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1908015 0.8079167 0.5707232 Leave Link 202 at Sat Feb 6 19:30:28 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.5186160174 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 19:30:28 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 83146 NUsed= 87685 NTot= 87717 NSgBfM= 101 101 101 101 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:29 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 19:30:29 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= -3411.09477237850 Leave Link 401 at Sat Feb 6 19:30:30 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. 87582 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553414. IEnd= 140083 IEndB= 140083 NGot= 33554432 MDV= 17954697 LenX= 17954697 LenY= 17943231 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= -3410.82836172322 DIIS: error= 1.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.82836172322 IErMin= 1 ErrMin= 1.83D-02 ErrMax= 1.83D-02 EMaxC= 1.00D-01 BMatC= 5.11D-02 BMatP= 5.11D-02 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.67D-02 MaxDP=2.68D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3408.93346348917 Delta-E= 1.894898234049 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.50D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3410.82836172322 IErMin= 1 ErrMin= 1.83D-02 ErrMax= 2.50D-01 EMaxC= 1.00D+00 BMatC= 3.45D+00 BMatP= 5.11D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.976D+00 0.239D-01 Coeff: 0.976D+00 0.239D-01 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=5.90D-03 MaxDP=1.45D-01 DE= 1.89D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.84813771404 Delta-E= -1.914674224870 Rises=F Damp=F DIIS: error= 2.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3410.84813771404 IErMin= 1 ErrMin= 1.83D-02 ErrMax= 2.44D-02 EMaxC= 1.00D+00 BMatC= 3.15D-02 BMatP= 5.11D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D+00 0.642D-01 0.768D+00 Coeff: 0.167D+00 0.642D-01 0.768D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=2.36D-03 MaxDP=2.75D-02 DE=-1.91D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.85831769450 Delta-E= -0.010179980462 Rises=F Damp=F DIIS: error= 1.28D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.85831769450 IErMin= 4 ErrMin= 1.28D-02 ErrMax= 1.28D-02 EMaxC= 1.00D+00 BMatC= 1.13D-02 BMatP= 3.15D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-03 0.174D-01 0.450D+00 0.533D+00 Coeff: -0.876D-03 0.174D-01 0.450D+00 0.533D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=2.66D-02 DE=-1.02D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.86680108598 Delta-E= -0.008483391475 Rises=F Damp=F DIIS: error= 1.88D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.86680108598 IErMin= 5 ErrMin= 1.88D-03 ErrMax= 1.88D-03 EMaxC= 1.00D+00 BMatC= 6.30D-04 BMatP= 1.13D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-02-0.117D-02 0.158D+00 0.277D+00 0.571D+00 Coeff: -0.461D-02-0.117D-02 0.158D+00 0.277D+00 0.571D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=6.66D-03 DE=-8.48D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.86742571504 Delta-E= -0.000624629064 Rises=F Damp=F DIIS: error= 7.47D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.86742571504 IErMin= 6 ErrMin= 7.47D-04 ErrMax= 7.47D-04 EMaxC= 1.00D+00 BMatC= 3.81D-05 BMatP= 6.30D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02-0.127D-02 0.640D-01 0.939D-01 0.209D+00 0.637D+00 Coeff: -0.222D-02-0.127D-02 0.640D-01 0.939D-01 0.209D+00 0.637D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=7.84D-05 MaxDP=9.25D-04 DE=-6.25D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.86745886570 Delta-E= -0.000033150657 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.86745886570 IErMin= 7 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D+00 BMatC= 3.55D-06 BMatP= 3.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03 0.829D-04-0.114D-01-0.399D-01-0.904D-01 0.198D+00 Coeff-Com: 0.943D+00 Coeff: 0.133D-03 0.829D-04-0.114D-01-0.399D-01-0.904D-01 0.198D+00 Coeff: 0.943D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.80D-05 MaxDP=7.84D-04 DE=-3.32D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.86746615793 Delta-E= -0.000007292228 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.86746615793 IErMin= 8 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D+00 BMatC= 1.05D-06 BMatP= 3.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03 0.112D-03-0.913D-02-0.110D-01-0.210D-01 0.911D-02 Coeff-Com: 0.142D+00 0.890D+00 Coeff: 0.165D-03 0.112D-03-0.913D-02-0.110D-01-0.210D-01 0.911D-02 Coeff: 0.142D+00 0.890D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=2.29D-04 DE=-7.29D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.86746748115 Delta-E= -0.000001323218 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.86746748115 IErMin= 9 ErrMin= 4.77D-05 ErrMax= 4.77D-05 EMaxC= 1.00D+00 BMatC= 1.55D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-04 0.183D-04-0.137D-02 0.136D-02 0.266D-02-0.379D-01 Coeff-Com: -0.100D+00 0.358D+00 0.777D+00 Coeff: 0.582D-04 0.183D-04-0.137D-02 0.136D-02 0.266D-02-0.379D-01 Coeff: -0.100D+00 0.358D+00 0.777D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=9.89D-06 MaxDP=1.34D-04 DE=-1.32D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.86746776368 Delta-E= -0.000000282532 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.86746776368 IErMin=10 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D+00 BMatC= 4.61D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-05-0.185D-04 0.189D-02 0.251D-02 0.411D-02-0.195D-01 Coeff-Com: -0.634D-01-0.388D-01 0.291D+00 0.822D+00 Coeff: -0.976D-05-0.185D-04 0.189D-02 0.251D-02 0.411D-02-0.195D-01 Coeff: -0.634D-01-0.388D-01 0.291D+00 0.822D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=8.85D-05 DE=-2.83D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.86746785610 Delta-E= -0.000000092426 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.86746785610 IErMin=11 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D+00 BMatC= 3.89D-09 BMatP= 4.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04-0.133D-05 0.115D-03-0.169D-03 0.390D-03 0.113D-01 Coeff-Com: 0.207D-01-0.812D-01-0.177D+00-0.603D-01 0.129D+01 Coeff: -0.153D-04-0.133D-05 0.115D-03-0.169D-03 0.390D-03 0.113D-01 Coeff: 0.207D-01-0.812D-01-0.177D+00-0.603D-01 0.129D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=7.05D-05 DE=-9.24D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.86746788145 Delta-E= -0.000000025348 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.86746788145 IErMin=12 ErrMin= 4.10D-06 ErrMax= 4.10D-06 EMaxC= 1.00D+00 BMatC= 3.89D-10 BMatP= 3.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-05 0.250D-05-0.270D-03-0.304D-03-0.392D-03 0.495D-02 Coeff-Com: 0.116D-01-0.725D-02-0.837D-01-0.141D+00 0.342D+00 0.874D+00 Coeff: -0.248D-05 0.250D-05-0.270D-03-0.304D-03-0.392D-03 0.495D-02 Coeff: 0.116D-01-0.725D-02-0.837D-01-0.141D+00 0.342D+00 0.874D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.16D-05 DE=-2.53D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.86746788421 Delta-E= -0.000000002759 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.86746788421 IErMin=13 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D+00 BMatC= 2.65D-10 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-05 0.206D-05-0.234D-03-0.304D-03-0.737D-03 0.370D-03 Coeff-Com: 0.432D-02 0.148D-01-0.992D-02-0.719D-01-0.139D+00 0.528D+00 Coeff-Com: 0.676D+00 Coeff: 0.411D-05 0.206D-05-0.234D-03-0.304D-03-0.737D-03 0.370D-03 Coeff: 0.432D-02 0.148D-01-0.992D-02-0.719D-01-0.139D+00 0.528D+00 Coeff: 0.676D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=1.14D-05 DE=-2.76D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.86746788494 Delta-E= -0.000000000729 Rises=F Damp=F DIIS: error= 9.41D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.86746788494 IErMin=14 ErrMin= 9.41D-07 ErrMax= 9.41D-07 EMaxC= 1.00D+00 BMatC= 5.49D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-05-0.108D-06 0.250D-05 0.548D-04 0.134D-03-0.111D-02 Coeff-Com: -0.258D-02 0.501D-02 0.186D-01 0.135D-01-0.105D+00-0.864D-01 Coeff-Com: 0.158D+00 0.100D+01 Coeff: 0.101D-05-0.108D-06 0.250D-05 0.548D-04 0.134D-03-0.111D-02 Coeff: -0.258D-02 0.501D-02 0.186D-01 0.135D-01-0.105D+00-0.864D-01 Coeff: 0.158D+00 0.100D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=4.43D-06 DE=-7.29D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.86746788502 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.86746788502 IErMin=15 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D+00 BMatC= 1.12D-12 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-07-0.659D-07 0.115D-04 0.304D-04 0.823D-04-0.261D-03 Coeff-Com: -0.861D-03 0.306D-03 0.499D-02 0.640D-02-0.155D-01-0.606D-01 Coeff-Com: 0.157D-01 0.273D+00 0.776D+00 Coeff: 0.378D-07-0.659D-07 0.115D-04 0.304D-04 0.823D-04-0.261D-03 Coeff: -0.861D-03 0.306D-03 0.499D-02 0.640D-02-0.155D-01-0.606D-01 Coeff: 0.157D-01 0.273D+00 0.776D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=4.09D-07 DE=-8.37D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.86746788504 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.98D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.86746788504 IErMin=16 ErrMin= 3.98D-08 ErrMax= 3.98D-08 EMaxC= 1.00D+00 BMatC= 2.35D-13 BMatP= 1.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-07-0.210D-07 0.415D-05 0.317D-05 0.641D-05 0.152D-04 Coeff-Com: -0.243D-04-0.386D-03-0.612D-05 0.114D-02 0.476D-02-0.159D-01 Coeff-Com: -0.458D-02-0.456D-02 0.286D+00 0.734D+00 Coeff: -0.381D-07-0.210D-07 0.415D-05 0.317D-05 0.641D-05 0.152D-04 Coeff: -0.243D-04-0.386D-03-0.612D-05 0.114D-02 0.476D-02-0.159D-01 Coeff: -0.458D-02-0.456D-02 0.286D+00 0.734D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.42D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.86746788503 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3410.86746788504 IErMin=17 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D+00 BMatC= 3.18D-14 BMatP= 2.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-07-0.651D-09 0.306D-06-0.315D-05-0.101D-04 0.429D-04 Coeff-Com: 0.112D-03-0.221D-03-0.685D-03-0.309D-03 0.437D-02 0.693D-04 Coeff-Com: -0.335D-02-0.409D-01 0.397D-01 0.370D+00 0.631D+00 Coeff: -0.127D-07-0.651D-09 0.306D-06-0.315D-05-0.101D-04 0.429D-04 Coeff: 0.112D-03-0.221D-03-0.685D-03-0.309D-03 0.437D-02 0.693D-04 Coeff: -0.335D-02-0.409D-01 0.397D-01 0.370D+00 0.631D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=6.03D-08 DE= 5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.86746789 A.U. after 17 cycles Convg = 0.4500D-08 -V/T = 2.0037 KE= 3.398359275154D+03 PE=-1.007587956384D+04 EE= 2.296134204789D+03 Leave Link 502 at Sat Feb 6 19:30:58 2010, MaxMem= 33554432 cpu: 27.8 (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 19:30:58 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 19:30:59 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 19:31:04 2010, MaxMem= 33554432 cpu: 5.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.36831539D+00 8.24362786D-01-5.32667483D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.006853990 -0.006914482 -0.013261869 2 17 0.000394283 -0.005687113 0.001957973 3 17 -0.003330107 -0.008823244 -0.001532801 4 17 0.002779813 -0.005325411 -0.002683526 5 6 -0.002512862 0.003882804 0.013362610 6 1 0.000817261 0.013523539 0.003152415 7 6 0.008127940 -0.007369574 -0.004638582 8 1 0.003374423 0.005418422 -0.001297609 9 1 -0.002942481 0.005089229 0.000882686 10 17 0.000145721 0.006205830 0.004058704 ------------------------------------------------------------------- Cartesian Forces: Max 0.013523539 RMS 0.006081887 Leave Link 716 at Sat Feb 6 19:31:04 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 0.027346206 RMS 0.006818336 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 = .68183D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.28D-02 DEPred=-2.32D-02 R= 5.52D-01 SS= 1.41D+00 RLast= 8.10D-01 DXNew= 1.4270D+00 2.4301D+00 Trust test= 5.52D-01 RLast= 8.10D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01115 0.01521 0.02068 0.02667 0.03007 Eigenvalues --- 0.03900 0.05608 0.06212 0.07256 0.09114 Eigenvalues --- 0.10163 0.11271 0.11304 0.11426 0.13997 Eigenvalues --- 0.16253 0.22852 0.24366 0.28424 0.29503 Eigenvalues --- 0.34658 0.41124 0.47245 0.476881000.00000 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=-9.54498928D-03 EMin= 1.11527636D-02 Quartic linear search produced a step of -0.20461. Iteration 1 RMS(Cart)= 0.08696981 RMS(Int)= 0.00356915 Iteration 2 RMS(Cart)= 0.00308087 RMS(Int)= 0.00217122 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00217121 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28190 0.00577 -0.00938 0.05060 0.04121 4.32311 R2 4.29331 0.00362 -0.00025 0.01763 0.01737 4.31068 R3 4.35628 0.00242 -0.01097 0.03388 0.02291 4.37919 R4 3.48547 0.02735 0.13217 -0.00929 0.12185 3.60732 R5 3.66229 0.00207 0.05282 -0.11003 -0.05649 3.60581 R6 2.02738 0.00298 0.00772 -0.01143 -0.00372 2.02366 R7 2.63616 0.00591 -0.01113 0.03957 0.02888 2.66503 R8 3.48705 0.00409 -0.01036 0.03072 0.02036 3.50741 R9 2.03775 0.00407 0.00592 -0.00646 -0.00054 2.03720 R10 2.02575 0.00315 0.00905 -0.01335 -0.00430 2.02145 A1 1.61615 -0.01112 -0.00913 -0.00531 -0.01425 1.60190 A2 1.58716 -0.00716 0.00613 -0.03449 -0.02726 1.55990 A3 2.73717 -0.00338 0.01366 -0.03271 -0.01711 2.72006 A4 2.78909 0.00432 0.00738 0.00448 0.01260 2.80168 A5 1.66512 0.01170 0.00729 0.02825 0.03555 1.70067 A6 1.46695 0.01188 0.00810 0.00613 0.01432 1.48127 A7 1.48613 0.00762 -0.00168 0.04956 0.04898 1.53511 A8 1.55641 0.00431 -0.00924 0.00005 -0.00974 1.54667 A9 1.81172 0.01037 -0.01153 0.11768 0.10290 1.91461 A10 2.04785 0.00645 -0.00679 0.06022 0.04999 2.09783 A11 2.13814 -0.00073 0.00114 -0.02481 -0.02008 2.11806 A12 1.94204 -0.00693 0.00548 -0.03312 -0.03256 1.90947 A13 2.11913 0.00444 0.00582 -0.00110 0.00540 2.12453 A14 1.83917 0.00129 -0.02968 0.07873 0.05089 1.89006 A15 1.96302 -0.00290 -0.02877 0.06768 0.04140 2.00442 A16 2.05823 -0.00068 -0.00283 -0.00862 -0.01875 2.03948 A17 2.12904 -0.00268 -0.00255 -0.02190 -0.03022 2.09881 A18 2.06049 0.00102 0.01029 -0.02241 -0.01405 2.04644 D1 0.95706 0.00350 -0.00706 0.04484 0.04055 0.99761 D2 -1.19311 0.00029 -0.00170 -0.04205 -0.04457 -1.23768 D3 2.87134 -0.00036 0.00119 0.07091 0.07383 2.94517 D4 0.72117 -0.00356 0.00656 -0.01599 -0.01128 0.70988 D5 -0.45655 0.00232 -0.01360 0.00106 -0.01019 -0.46674 D6 -2.60672 -0.00088 -0.00824 -0.08584 -0.09530 -2.70202 D7 -1.05096 0.00217 0.00960 -0.01381 -0.00183 -1.05279 D8 1.21650 0.00243 -0.00965 0.06551 0.05547 1.27197 D9 -2.46991 0.00430 0.01851 -0.01280 0.00718 -2.46273 D10 -0.20245 0.00456 -0.00074 0.06653 0.06448 -0.13797 D11 0.52813 -0.00682 0.00116 -0.11354 -0.11122 0.41691 D12 2.79559 -0.00656 -0.01809 -0.03422 -0.05391 2.74168 D13 0.00776 0.00102 -0.01190 0.00855 -0.00297 0.00479 D14 -2.84538 0.01014 -0.03814 0.22256 0.18314 -2.66224 D15 2.68317 -0.00916 0.03318 -0.15488 -0.12101 2.56217 D16 -0.16997 -0.00005 0.00693 0.05913 0.06511 -0.10486 Item Value Threshold Converged? Maximum Force 0.027346 0.000450 NO RMS Force 0.006818 0.000300 NO Maximum Displacement 0.283299 0.001800 NO RMS Displacement 0.086993 0.001200 NO Predicted change in Energy=-6.447346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:04 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 -1.048817 0.371201 0.059820 2 17 0 -0.928699 -1.911348 0.155081 3 17 0 -3.270765 0.304018 -0.451966 4 17 0 1.262761 0.461862 -0.076491 5 6 0 -1.009163 2.148086 0.756273 6 1 0 -0.072307 2.323659 1.244384 7 6 0 -1.113950 2.141137 -0.650087 8 1 0 -0.207494 2.315978 -1.206812 9 1 0 -2.037287 2.402010 -1.123022 10 17 0 -2.390515 2.759040 1.834925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.287691 0.000000 3 Cl 2.281116 3.280491 0.000000 4 Cl 2.317368 3.238556 4.551785 0.000000 5 C 1.908911 4.104499 3.158366 2.949319 0.000000 6 H 2.483719 4.455925 4.145683 2.644505 1.070877 7 C 1.908110 4.135848 2.840090 2.966096 1.410275 8 H 2.468672 4.499463 3.741845 2.622407 2.127102 9 H 2.549583 4.633310 2.524550 3.968591 2.157142 10 Cl 3.263882 5.174099 3.468695 4.719847 1.856041 6 7 8 9 10 6 H 0.000000 7 C 2.169644 0.000000 8 H 2.454934 1.078042 0.000000 9 H 3.077644 1.069707 1.833729 0.000000 10 Cl 2.431539 2.861243 3.770152 3.000282 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1784424 0.7657318 0.5489657 Leave Link 202 at Sat Feb 6 19:31:04 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 957.3422231166 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 19:31:04 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83146 NUsed= 87706 NTot= 87738 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:05 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 19:31:05 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= -3411.11449210371 Leave Link 401 at Sat Feb 6 19:31:06 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. 87603 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553435. IEnd= 140104 IEndB= 140104 NGot= 33554432 MDV= 17954676 LenX= 17954676 LenY= 17943210 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= -3410.86445682276 DIIS: error= 1.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.86445682276 IErMin= 1 ErrMin= 1.00D-02 ErrMax= 1.00D-02 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 1.46D-02 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.47D-02 MaxDP=1.79D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3408.80674662541 Delta-E= 2.057710197352 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.75D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3410.86445682276 IErMin= 1 ErrMin= 1.00D-02 ErrMax= 2.75D-01 EMaxC= 1.00D+00 BMatC= 3.67D+00 BMatP= 1.46D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.418D-02 Coeff: 0.100D+01-0.418D-02 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=2.48D-03 MaxDP=5.16D-02 DE= 2.06D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87164675660 Delta-E= -2.064900131192 Rises=F Damp=F DIIS: error= 5.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3410.87164675660 IErMin= 3 ErrMin= 5.01D-03 ErrMax= 5.01D-03 EMaxC= 1.00D+00 BMatC= 1.31D-03 BMatP= 1.46D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-01 0.134D-01 0.945D+00 Coeff: 0.420D-01 0.134D-01 0.945D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=5.64D-04 MaxDP=1.29D-02 DE=-2.06D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87185790418 Delta-E= -0.000211147577 Rises=F Damp=F DIIS: error= 2.99D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87185790418 IErMin= 4 ErrMin= 2.99D-03 ErrMax= 2.99D-03 EMaxC= 1.00D+00 BMatC= 6.98D-04 BMatP= 1.31D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.669D-02 0.528D+00 0.467D+00 Coeff: -0.231D-02 0.669D-02 0.528D+00 0.467D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.04D-04 MaxDP=7.97D-03 DE=-2.11D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87255051929 Delta-E= -0.000692615115 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87255051929 IErMin= 5 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D+00 BMatC= 8.09D-05 BMatP= 6.98D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02-0.100D-03 0.164D+00 0.230D+00 0.610D+00 Coeff: -0.297D-02-0.100D-03 0.164D+00 0.230D+00 0.610D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=8.15D-05 MaxDP=1.21D-03 DE=-6.93D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87260429630 Delta-E= -0.000053777003 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87260429630 IErMin= 6 ErrMin= 2.59D-04 ErrMax= 2.59D-04 EMaxC= 1.00D+00 BMatC= 5.90D-06 BMatP= 8.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02-0.473D-03 0.744D-01 0.943D-01 0.238D+00 0.596D+00 Coeff: -0.165D-02-0.473D-03 0.744D-01 0.943D-01 0.238D+00 0.596D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=6.68D-04 DE=-5.38D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87260964536 Delta-E= -0.000005349061 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87260964536 IErMin= 7 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D+00 BMatC= 1.06D-06 BMatP= 5.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-04-0.125D-03-0.854D-02-0.323D-01-0.143D+00 0.251D+00 Coeff-Com: 0.933D+00 Coeff: 0.782D-04-0.125D-03-0.854D-02-0.323D-01-0.143D+00 0.251D+00 Coeff: 0.933D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=2.91D-04 DE=-5.35D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87261082239 Delta-E= -0.000001177030 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87261082239 IErMin= 7 ErrMin= 1.19D-04 ErrMax= 1.38D-04 EMaxC= 1.00D+00 BMatC= 1.04D-06 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03 0.127D-04-0.186D-01-0.252D-01-0.706D-01 0.787D-01 Coeff-Com: 0.506D+00 0.529D+00 Coeff: 0.181D-03 0.127D-04-0.186D-01-0.252D-01-0.706D-01 0.787D-01 Coeff: 0.506D+00 0.529D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.17D-04 DE=-1.18D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87261165324 Delta-E= -0.000000830853 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87261165324 IErMin= 9 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D+00 BMatC= 1.88D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-04 0.215D-04-0.597D-02-0.457D-02-0.366D-02-0.118D-01 Coeff-Com: 0.310D-01 0.109D+00 0.886D+00 Coeff: 0.831D-04 0.215D-04-0.597D-02-0.457D-02-0.366D-02-0.118D-01 Coeff: 0.310D-01 0.109D+00 0.886D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=7.17D-05 DE=-8.31D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87261172463 Delta-E= -0.000000071394 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87261172463 IErMin= 9 ErrMin= 1.34D-05 ErrMax= 1.66D-05 EMaxC= 1.00D+00 BMatC= 1.62D-08 BMatP= 1.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04-0.119D-05 0.356D-02 0.477D-02 0.121D-01-0.282D-01 Coeff-Com: -0.127D+00-0.890D-01 0.348D+00 0.876D+00 Coeff: -0.112D-04-0.119D-05 0.356D-02 0.477D-02 0.121D-01-0.282D-01 Coeff: -0.127D+00-0.890D-01 0.348D+00 0.876D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=6.32D-05 DE=-7.14D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87261176233 Delta-E= -0.000000037695 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87261176233 IErMin=11 ErrMin= 4.25D-06 ErrMax= 4.25D-06 EMaxC= 1.00D+00 BMatC= 6.34D-10 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04-0.217D-05 0.113D-02 0.865D-03-0.695D-04 0.304D-02 Coeff-Com: -0.917D-02-0.155D-01-0.133D+00 0.191D-01 0.113D+01 Coeff: -0.158D-04-0.217D-05 0.113D-02 0.865D-03-0.695D-04 0.304D-02 Coeff: -0.917D-02-0.155D-01-0.133D+00 0.191D-01 0.113D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.64D-05 DE=-3.77D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87261176883 Delta-E= -0.000000006497 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87261176883 IErMin=12 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D+00 BMatC= 6.30D-10 BMatP= 6.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-05-0.567D-06-0.210D-03-0.439D-03-0.180D-02 0.831D-02 Coeff-Com: 0.226D-01 0.749D-02-0.151D+00-0.204D+00 0.666D+00 0.652D+00 Coeff: -0.844D-05-0.567D-06-0.210D-03-0.439D-03-0.180D-02 0.831D-02 Coeff: 0.226D-01 0.749D-02-0.151D+00-0.204D+00 0.666D+00 0.652D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=1.53D-05 DE=-6.50D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87261177062 Delta-E= -0.000000001792 Rises=F Damp=F DIIS: error= 8.92D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87261177062 IErMin=13 ErrMin= 8.92D-07 ErrMax= 8.92D-07 EMaxC= 1.00D+00 BMatC= 3.69D-11 BMatP= 6.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-05 0.115D-06-0.384D-03-0.384D-03-0.369D-03 0.315D-03 Coeff-Com: 0.853D-02 0.420D-02 0.139D-01-0.507D-01-0.209D+00 0.113D+00 Coeff-Com: 0.112D+01 Coeff: 0.376D-05 0.115D-06-0.384D-03-0.384D-03-0.369D-03 0.315D-03 Coeff: 0.853D-02 0.420D-02 0.139D-01-0.507D-01-0.209D+00 0.113D+00 Coeff: 0.112D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=9.83D-06 DE=-1.79D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87261177099 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87261177099 IErMin=14 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D+00 BMatC= 4.09D-12 BMatP= 3.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-05 0.538D-07-0.399D-04-0.222D-04 0.171D-03-0.919D-03 Coeff-Com: -0.136D-02 0.332D-03 0.178D-01 0.165D-01-0.115D+00-0.422D-01 Coeff-Com: 0.205D+00 0.920D+00 Coeff: 0.185D-05 0.538D-07-0.399D-04-0.222D-04 0.171D-03-0.919D-03 Coeff: -0.136D-02 0.332D-03 0.178D-01 0.165D-01-0.115D+00-0.422D-01 Coeff: 0.205D+00 0.920D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.90D-06 DE=-3.77D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87261177100 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87261177100 IErMin=15 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D+00 BMatC= 2.36D-12 BMatP= 4.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-07 0.537D-07 0.702D-04 0.929D-04 0.276D-03-0.620D-03 Coeff-Com: -0.308D-02-0.968D-03 0.664D-02 0.214D-01-0.162D-01-0.480D-01 Coeff-Com: -0.136D+00 0.479D+00 0.697D+00 Coeff: -0.535D-07 0.537D-07 0.702D-04 0.929D-04 0.276D-03-0.620D-03 Coeff: -0.308D-02-0.968D-03 0.664D-02 0.214D-01-0.162D-01-0.480D-01 Coeff: -0.136D+00 0.479D+00 0.697D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.72D-08 MaxDP=5.79D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.87261177100 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3410.87261177100 IErMin=16 ErrMin= 5.02D-08 ErrMax= 5.02D-08 EMaxC= 1.00D+00 BMatC= 1.36D-13 BMatP= 2.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-06 0.880D-09 0.200D-04 0.168D-04 0.196D-04-0.504D-04 Coeff-Com: -0.449D-03-0.191D-03-0.301D-03 0.317D-02 0.800D-02-0.837D-02 Coeff-Com: -0.479D-01-0.237D-02 0.163D+00 0.885D+00 Coeff: -0.150D-06 0.880D-09 0.200D-04 0.168D-04 0.196D-04-0.504D-04 Coeff: -0.449D-03-0.191D-03-0.301D-03 0.317D-02 0.800D-02-0.837D-02 Coeff: -0.479D-01-0.237D-02 0.163D+00 0.885D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.42D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.87261177101 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.87261177101 IErMin=17 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D+00 BMatC= 2.90D-14 BMatP= 1.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-07 0.198D-08-0.634D-05-0.859D-05-0.233D-04 0.758D-04 Coeff-Com: 0.309D-03 0.868D-04-0.970D-03-0.233D-02 0.380D-02 0.501D-02 Coeff-Com: 0.921D-02-0.670D-01-0.615D-01 0.190D+00 0.923D+00 Coeff: -0.199D-07 0.198D-08-0.634D-05-0.859D-05-0.233D-04 0.758D-04 Coeff: 0.309D-03 0.868D-04-0.970D-03-0.233D-02 0.380D-02 0.501D-02 Coeff: 0.921D-02-0.670D-01-0.615D-01 0.190D+00 0.923D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=1.40D-07 DE=-2.73D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87261177 A.U. after 17 cycles Convg = 0.6752D-08 -V/T = 2.0037 KE= 3.398188577079D+03 PE=-1.004924348864D+04 EE= 2.282840076671D+03 Leave Link 502 at Sat Feb 6 19:31:34 2010, MaxMem= 33554432 cpu: 27.2 (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 19:31:34 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 19:31:34 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 19:31:40 2010, MaxMem= 33554432 cpu: 6.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.37416038D+00 9.58992457D-01-3.48047257D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002410538 0.003889275 -0.003985506 2 17 -0.000543732 -0.002018031 0.002140320 3 17 0.000206569 -0.005013264 0.001819585 4 17 -0.004021775 -0.000117689 0.001307453 5 6 -0.001893059 -0.006386759 -0.005059817 6 1 0.004127081 0.002163396 0.003411217 7 6 0.005645470 0.004751682 0.004054654 8 1 0.003405704 0.001903802 -0.001453904 9 1 -0.005311290 0.001310413 -0.001248405 10 17 0.000795569 -0.000482823 -0.000985597 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386759 RMS 0.003250797 Leave Link 716 at Sat Feb 6 19:31:40 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 0.007773407 RMS 0.003041519 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 = .30415D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.14D-03 DEPred=-6.45D-03 R= 7.98D-01 SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.4000D+00 1.1263D+00 Trust test= 7.98D-01 RLast= 3.75D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01117 0.01539 0.02277 0.02566 0.03166 Eigenvalues --- 0.03909 0.05386 0.06119 0.07463 0.09040 Eigenvalues --- 0.09754 0.11173 0.11283 0.11465 0.16005 Eigenvalues --- 0.16833 0.22524 0.24336 0.25635 0.29410 Eigenvalues --- 0.35063 0.40754 0.47276 0.476901000.00000 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=-2.37984892D-03 EMin= 1.11691767D-02 Quartic linear search produced a step of -0.05853. Iteration 1 RMS(Cart)= 0.04443251 RMS(Int)= 0.00125479 Iteration 2 RMS(Cart)= 0.00120045 RMS(Int)= 0.00037432 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00037432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32311 0.00207 -0.00241 0.01913 0.01672 4.33983 R2 4.31068 -0.00047 -0.00102 -0.00425 -0.00526 4.30542 R3 4.37919 -0.00409 -0.00134 -0.03415 -0.03549 4.34370 R4 3.60732 -0.00301 -0.00713 0.01342 0.00638 3.61370 R5 3.60581 0.00642 0.00331 0.06717 0.07034 3.67615 R6 2.02366 0.00552 0.00022 0.01301 0.01323 2.03689 R7 2.66503 -0.00261 -0.00169 -0.00043 -0.00207 2.66297 R8 3.50741 -0.00132 -0.00119 0.00163 0.00044 3.50785 R9 2.03720 0.00392 0.00003 0.01021 0.01024 2.04745 R10 2.02145 0.00546 0.00025 0.01337 0.01362 2.03508 A1 1.60190 -0.00600 0.00083 -0.01891 -0.01908 1.58282 A2 1.55990 0.00024 0.00160 -0.00524 -0.00383 1.55608 A3 2.72006 -0.00413 0.00100 -0.01765 -0.01642 2.70364 A4 2.80168 0.00520 -0.00074 0.02418 0.02295 2.82463 A5 1.70067 0.00648 -0.00208 0.00993 0.00775 1.70841 A6 1.48127 0.00777 -0.00084 0.05391 0.05218 1.53345 A7 1.53511 -0.00129 -0.00287 -0.01392 -0.01702 1.51809 A8 1.54667 0.00003 0.00057 0.00091 0.00167 1.54834 A9 1.91461 0.00104 -0.00602 0.02119 0.01546 1.93008 A10 2.09783 -0.00284 -0.00293 0.00196 -0.00099 2.09684 A11 2.11806 -0.00040 0.00118 -0.00096 0.00035 2.11841 A12 1.90947 0.00033 0.00191 -0.01939 -0.01720 1.89227 A13 2.12453 -0.00108 -0.00032 -0.00265 -0.00392 2.12061 A14 1.89006 0.00264 -0.00298 0.01101 0.00784 1.89791 A15 2.00442 -0.00081 -0.00242 -0.00191 -0.00439 2.00003 A16 2.03948 -0.00101 0.00110 -0.00427 -0.00346 2.03602 A17 2.09881 0.00135 0.00177 -0.00357 -0.00102 2.09779 A18 2.04644 -0.00013 0.00082 0.00721 0.00840 2.05484 D1 0.99761 0.00024 -0.00237 -0.02087 -0.02278 0.97483 D2 -1.23768 0.00128 0.00261 -0.01572 -0.01228 -1.24996 D3 2.94517 -0.00400 -0.00432 -0.06468 -0.06920 2.87597 D4 0.70988 -0.00297 0.00066 -0.05953 -0.05869 0.65119 D5 -0.46674 0.00140 0.00060 0.01844 0.01872 -0.44802 D6 -2.70202 0.00244 0.00558 0.02360 0.02922 -2.67281 D7 -1.05279 0.00029 0.00011 0.03134 0.03208 -1.02071 D8 1.27197 0.00189 -0.00325 0.05026 0.04756 1.31953 D9 -2.46273 -0.00093 -0.00042 -0.05293 -0.05343 -2.51616 D10 -0.13797 0.00066 -0.00377 -0.03402 -0.03795 -0.17592 D11 0.41691 -0.00049 0.00651 0.01061 0.01721 0.43413 D12 2.74168 0.00110 0.00316 0.02953 0.03270 2.77437 D13 0.00479 0.00129 0.00017 0.03072 0.03069 0.03549 D14 -2.66224 0.00088 -0.01072 0.03018 0.01955 -2.64269 D15 2.56217 -0.00094 0.00708 -0.02230 -0.01549 2.54668 D16 -0.10486 -0.00135 -0.00381 -0.02283 -0.02663 -0.13149 Item Value Threshold Converged? Maximum Force 0.007773 0.000450 NO RMS Force 0.003042 0.000300 NO Maximum Displacement 0.153879 0.001800 NO RMS Displacement 0.044394 0.001200 NO Predicted change in Energy=-1.249594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:40 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 -1.055600 0.360518 0.027632 2 17 0 -0.928901 -1.929521 0.144957 3 17 0 -3.295822 0.243658 -0.370536 4 17 0 1.240534 0.450763 -0.028277 5 6 0 -1.007297 2.136193 0.735784 6 1 0 -0.072928 2.317117 1.241784 7 6 0 -1.100213 2.175998 -0.669767 8 1 0 -0.181363 2.363104 -1.212534 9 1 0 -2.027187 2.451402 -1.143708 10 17 0 -2.387461 2.746410 1.816770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.296539 0.000000 3 Cl 2.278330 3.254344 0.000000 4 Cl 2.298587 3.225246 4.553961 0.000000 5 C 1.912285 4.109166 3.169066 2.911564 0.000000 6 H 2.503616 4.468742 4.157627 2.611803 1.077876 7 C 1.945334 4.189082 2.940098 2.977758 1.409181 8 H 2.512499 4.563794 3.860164 2.661072 2.128285 9 H 2.586081 4.696741 2.661083 3.990582 2.161486 10 Cl 3.266091 5.175585 3.445751 4.672958 1.856273 6 7 8 9 10 6 H 0.000000 7 C 2.174685 0.000000 8 H 2.457143 1.083462 0.000000 9 H 3.086703 1.076916 1.849216 0.000000 10 Cl 2.423214 2.857489 3.767025 2.996875 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1765265 0.7734311 0.5478228 Leave Link 202 at Sat Feb 6 19:31:40 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.7686980405 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 19:31:40 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83146 NUsed= 87706 NTot= 87738 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:41 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 19:31:41 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= -3411.11279704396 Leave Link 401 at Sat Feb 6 19:31:42 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. 87603 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553435. IEnd= 140104 IEndB= 140104 NGot= 33554432 MDV= 17954676 LenX= 17954676 LenY= 17943210 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= -3410.87133449905 DIIS: error= 3.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87133449905 IErMin= 1 ErrMin= 3.84D-03 ErrMax= 3.84D-03 EMaxC= 1.00D-01 BMatC= 4.34D-03 BMatP= 4.34D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 GapD= 0.124 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.31D-03 MaxDP=2.45D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87336134304 Delta-E= -0.002026843985 Rises=F Damp=F DIIS: error= 1.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87336134304 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.92D-03 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 4.34D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 Coeff-Com: 0.397D-01 0.960D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.389D-01 0.961D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=5.49D-04 MaxDP=9.48D-03 DE=-2.03D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87108470633 Delta-E= 0.002276636710 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87336134304 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.11D-02 EMaxC= 1.00D-01 BMatC= 4.42D-03 BMatP= 1.86D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.889D+00 0.111D+00 Coeff: 0.000D+00 0.889D+00 0.111D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=3.17D-04 MaxDP=4.53D-03 DE= 2.28D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87326656067 Delta-E= -0.002181854347 Rises=F Damp=F DIIS: error= 3.18D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.87336134304 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 3.18D-03 EMaxC= 1.00D-01 BMatC= 4.09D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01 Coeff-Com: -0.636D-02 0.476D+00-0.964D-01 0.626D+00 Coeff-En: 0.000D+00 0.587D+00 0.000D+00 0.413D+00 Coeff: -0.957D-03 0.571D+00-0.145D-01 0.445D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=3.65D-03 DE=-2.18D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87350020808 Delta-E= -0.000233647402 Rises=F Damp=F DIIS: error= 6.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87350020808 IErMin= 5 ErrMin= 6.96D-04 ErrMax= 6.96D-04 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03 Coeff-Com: -0.143D-02 0.424D-01 0.185D+00-0.367D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.626D-01 0.937D+00 Coeff: -0.142D-02 0.421D-01 0.183D+00-0.364D+00 0.114D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=4.85D-04 DE=-2.34D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87351080299 Delta-E= -0.000010594918 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87351080299 IErMin= 6 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.949D-04-0.441D-01 0.111D+00-0.283D+00 0.610D+00 0.606D+00 Coeff: 0.949D-04-0.441D-01 0.111D+00-0.283D+00 0.610D+00 0.606D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=8.85D-06 MaxDP=1.72D-04 DE=-1.06D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87351114789 Delta-E= -0.000000344893 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87351114789 IErMin= 7 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.177D-01 0.205D-01-0.614D-01 0.993D-01 0.221D+00 Coeff-Com: 0.738D+00 Coeff: 0.154D-03-0.177D-01 0.205D-01-0.614D-01 0.993D-01 0.221D+00 Coeff: 0.738D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=4.66D-05 DE=-3.45D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87351118611 Delta-E= -0.000000038225 Rises=F Damp=F DIIS: error= 8.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87351118611 IErMin= 8 ErrMin= 8.05D-06 ErrMax= 8.05D-06 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-04-0.474D-03-0.965D-02 0.201D-01-0.567D-01-0.343D-03 Coeff-Com: 0.339D+00 0.708D+00 Coeff: 0.518D-04-0.474D-03-0.965D-02 0.201D-01-0.567D-01-0.343D-03 Coeff: 0.339D+00 0.708D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=3.27D-05 DE=-3.82D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87351120104 Delta-E= -0.000000014929 Rises=F Damp=F DIIS: error= 5.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87351120104 IErMin= 9 ErrMin= 5.38D-06 ErrMax= 5.38D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 4.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-04 0.441D-02-0.109D-01 0.275D-01-0.577D-01-0.591D-01 Coeff-Com: -0.233D-01 0.356D+00 0.763D+00 Coeff: -0.128D-04 0.441D-02-0.109D-01 0.275D-01-0.577D-01-0.591D-01 Coeff: -0.233D-01 0.356D+00 0.763D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.70D-05 DE=-1.49D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87351120734 Delta-E= -0.000000006300 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87351120734 IErMin=10 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-04 0.161D-02-0.670D-03 0.304D-02-0.226D-02-0.237D-01 Coeff-Com: -0.131D+00-0.821D-01 0.304D+00 0.932D+00 Coeff: -0.179D-04 0.161D-02-0.670D-03 0.304D-02-0.226D-02-0.237D-01 Coeff: -0.131D+00-0.821D-01 0.304D+00 0.932D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.17D-05 DE=-6.30D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87351120968 Delta-E= -0.000000002342 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87351120968 IErMin=11 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-05-0.396D-03 0.186D-02-0.439D-02 0.102D-01 0.456D-02 Coeff-Com: -0.309D-01-0.963D-01-0.750D-01 0.258D+00 0.933D+00 Coeff: -0.269D-05-0.396D-03 0.186D-02-0.439D-02 0.102D-01 0.456D-02 Coeff: -0.309D-01-0.963D-01-0.750D-01 0.258D+00 0.933D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=9.86D-06 DE=-2.34D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87351121009 Delta-E= -0.000000000409 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87351121009 IErMin=12 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 4.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-05-0.487D-03 0.954D-03-0.249D-02 0.490D-02 0.697D-02 Coeff-Com: 0.138D-01-0.314D-01-0.822D-01-0.834D-01 0.394D+00 0.780D+00 Coeff: 0.214D-05-0.487D-03 0.954D-03-0.249D-02 0.490D-02 0.697D-02 Coeff: 0.138D-01-0.314D-01-0.822D-01-0.834D-01 0.394D+00 0.780D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=3.46D-06 DE=-4.09D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87351121014 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87351121014 IErMin=13 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-05-0.831D-04-0.472D-04 0.772D-04-0.468D-03 0.179D-02 Coeff-Com: 0.136D-01 0.598D-02-0.100D-01-0.978D-01-0.478D-01 0.281D+00 Coeff-Com: 0.854D+00 Coeff: 0.115D-05-0.831D-04-0.472D-04 0.772D-04-0.468D-03 0.179D-02 Coeff: 0.136D-01 0.598D-02-0.100D-01-0.978D-01-0.478D-01 0.281D+00 Coeff: 0.854D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=7.51D-08 MaxDP=1.25D-06 DE=-4.37D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87351121015 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.57D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87351121015 IErMin=14 ErrMin= 8.57D-08 ErrMax= 8.57D-08 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 3.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-06 0.840D-05-0.118D-03 0.280D-03-0.646D-03 0.889D-04 Coeff-Com: 0.448D-02 0.582D-02 0.496D-02-0.340D-01-0.608D-01 0.413D-01 Coeff-Com: 0.376D+00 0.663D+00 Coeff: 0.318D-06 0.840D-05-0.118D-03 0.280D-03-0.646D-03 0.889D-04 Coeff: 0.448D-02 0.582D-02 0.496D-02-0.340D-01-0.608D-01 0.413D-01 Coeff: 0.376D+00 0.663D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.99D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87351121015 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87351121015 IErMin=15 ErrMin= 3.38D-08 ErrMax= 3.38D-08 EMaxC= 1.00D-01 BMatC= 8.59D-14 BMatP= 4.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.867D-07 0.212D-04-0.445D-04 0.107D-03-0.168D-03-0.413D-03 Coeff-Com: -0.145D-02 0.125D-02 0.388D-02 0.982D-02-0.122D-01-0.544D-01 Coeff-Com: -0.540D-01 0.290D+00 0.817D+00 Coeff: -0.867D-07 0.212D-04-0.445D-04 0.107D-03-0.168D-03-0.413D-03 Coeff: -0.145D-02 0.125D-02 0.388D-02 0.982D-02-0.122D-01-0.544D-01 Coeff: -0.540D-01 0.290D+00 0.817D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=8.57D-09 MaxDP=8.20D-08 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87351121 A.U. after 15 cycles Convg = 0.8574D-08 -V/T = 2.0037 KE= 3.398134835627D+03 PE=-1.004814299372D+04 EE= 2.282365948843D+03 Leave Link 502 at Sat Feb 6 19:32:05 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 19:32:06 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 19:32:06 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 19:32:12 2010, MaxMem= 33554432 cpu: 6.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.44089846D+00 1.02743564D+00-4.48778785D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002645073 0.009615029 -0.002546322 2 17 -0.000116726 -0.000553575 0.001533383 3 17 0.002168435 -0.000139035 -0.000558621 4 17 -0.000418001 -0.000141012 -0.000601634 5 6 0.001160315 -0.004019162 -0.001336615 6 1 -0.000110030 -0.000147953 0.000154692 7 6 0.002489721 -0.003584578 0.003756668 8 1 -0.000246723 0.000085893 -0.000172770 9 1 -0.001970069 -0.001005663 0.000283286 10 17 -0.000311849 -0.000109945 -0.000512066 ------------------------------------------------------------------- Cartesian Forces: Max 0.009615029 RMS 0.002395396 Leave Link 716 at Sat Feb 6 19:32:12 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 0.005175854 RMS 0.001411079 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 = .14111D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -8.99D-04 DEPred=-1.25D-03 R= 7.20D-01 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.4000D+00 5.4764D-01 Trust test= 7.20D-01 RLast= 1.83D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01101 0.01529 0.02372 0.02509 0.03172 Eigenvalues --- 0.03849 0.05839 0.06847 0.07764 0.09009 Eigenvalues --- 0.10192 0.10501 0.11323 0.12021 0.15536 Eigenvalues --- 0.17291 0.19755 0.24077 0.27562 0.29313 Eigenvalues --- 0.34820 0.40007 0.47274 0.477701000.00000 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=-7.73741333D-04 EMin= 1.10095332D-02 Quartic linear search produced a step of -0.18816. Iteration 1 RMS(Cart)= 0.02825658 RMS(Int)= 0.00045663 Iteration 2 RMS(Cart)= 0.00039016 RMS(Int)= 0.00017322 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33983 0.00062 -0.00315 0.02175 0.01861 4.35844 R2 4.30542 -0.00203 0.00099 -0.01339 -0.01240 4.29302 R3 4.34370 -0.00041 0.00668 -0.01525 -0.00857 4.33513 R4 3.61370 -0.00408 -0.00120 -0.04693 -0.04816 3.56554 R5 3.67615 -0.00518 -0.01324 -0.03829 -0.05146 3.62469 R6 2.03689 -0.00005 -0.00249 0.00594 0.00345 2.04034 R7 2.66297 -0.00126 0.00039 0.00097 0.00129 2.66426 R8 3.50785 -0.00010 -0.00008 0.00487 0.00479 3.51264 R9 2.04745 -0.00011 -0.00193 0.00503 0.00310 2.05055 R10 2.03508 0.00132 -0.00256 0.00806 0.00550 2.04058 A1 1.58282 0.00019 0.00359 -0.01426 -0.01024 1.57258 A2 1.55608 -0.00021 0.00072 -0.00490 -0.00360 1.55248 A3 2.70364 -0.00329 0.00309 -0.02955 -0.02659 2.67705 A4 2.82463 0.00272 -0.00432 0.01960 0.01531 2.83994 A5 1.70841 0.00104 -0.00146 0.02540 0.02412 1.73254 A6 1.53345 -0.00036 -0.00982 0.01640 0.00670 1.54016 A7 1.51809 0.00033 0.00320 0.01234 0.01596 1.53405 A8 1.54834 0.00034 -0.00031 -0.00561 -0.00595 1.54240 A9 1.93008 0.00118 -0.00291 0.02669 0.02368 1.95375 A10 2.09684 -0.00096 0.00019 0.00744 0.00761 2.10445 A11 2.11841 0.00109 -0.00007 -0.00002 -0.00019 2.11822 A12 1.89227 0.00011 0.00324 -0.01182 -0.00887 1.88341 A13 2.12061 -0.00091 0.00074 -0.00730 -0.00632 2.11429 A14 1.89791 0.00082 -0.00148 0.01923 0.01776 1.91567 A15 2.00003 -0.00153 0.00083 -0.00281 -0.00200 1.99803 A16 2.03602 -0.00016 0.00065 -0.00036 0.00043 2.03645 A17 2.09779 -0.00005 0.00019 -0.00817 -0.00810 2.08969 A18 2.05484 0.00047 -0.00158 0.00201 0.00031 2.05514 D1 0.97483 0.00075 0.00429 0.01001 0.01415 0.98898 D2 -1.24996 0.00026 0.00231 -0.00658 -0.00459 -1.25455 D3 2.87597 0.00072 0.01302 0.00673 0.01972 2.89570 D4 0.65119 0.00022 0.01104 -0.00986 0.00098 0.65217 D5 -0.44802 -0.00068 -0.00352 -0.01602 -0.01926 -0.46728 D6 -2.67281 -0.00117 -0.00550 -0.03261 -0.03800 -2.71081 D7 -1.02071 0.00012 -0.00604 0.00797 0.00176 -1.01895 D8 1.31953 0.00019 -0.00895 0.02686 0.01781 1.33734 D9 -2.51616 0.00134 0.01005 0.00894 0.01904 -2.49712 D10 -0.17592 0.00141 0.00714 0.02782 0.03509 -0.14083 D11 0.43413 -0.00057 -0.00324 -0.03250 -0.03587 0.39826 D12 2.77437 -0.00050 -0.00615 -0.01362 -0.01982 2.75455 D13 0.03549 -0.00027 -0.00578 0.01174 0.00597 0.04145 D14 -2.64269 -0.00101 -0.00368 0.02610 0.02235 -2.62034 D15 2.54668 0.00032 0.00291 -0.02811 -0.02507 2.52160 D16 -0.13149 -0.00042 0.00501 -0.01375 -0.00869 -0.14019 Item Value Threshold Converged? Maximum Force 0.005176 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.114515 0.001800 NO RMS Displacement 0.028306 0.001200 NO Predicted change in Energy=-4.323917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:13 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 -1.058829 0.377777 0.031069 2 17 0 -0.937664 -1.919944 0.189846 3 17 0 -3.281290 0.233686 -0.417068 4 17 0 1.231004 0.448055 -0.088875 5 6 0 -1.005512 2.123186 0.745721 6 1 0 -0.074881 2.322058 1.255748 7 6 0 -1.095391 2.166456 -0.660609 8 1 0 -0.176878 2.369460 -1.201511 9 1 0 -2.027173 2.445972 -1.129309 10 17 0 -2.389624 2.748938 1.817093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.306386 0.000000 3 Cl 2.271766 3.240224 0.000000 4 Cl 2.294049 3.223077 4.529290 0.000000 5 C 1.886802 4.081728 3.178279 2.916268 0.000000 6 H 2.499644 4.458152 4.176203 2.650515 1.079700 7 C 1.918105 4.176939 2.927980 2.948202 1.409864 8 H 2.502776 4.573145 3.848929 2.629047 2.130492 9 H 2.561561 4.689182 2.640892 3.961047 2.159565 10 Cl 3.253198 5.153113 3.480379 4.694222 1.858808 6 7 8 9 10 6 H 0.000000 7 C 2.176713 0.000000 8 H 2.459831 1.085104 0.000000 9 H 3.084687 1.079827 1.853283 0.000000 10 Cl 2.419787 2.855404 3.761943 2.984032 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1740846 0.7738068 0.5519131 Leave Link 202 at Sat Feb 6 19:32:13 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 958.7726851451 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 19:32:13 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 630 NPtTot= 83146 NUsed= 87699 NTot= 87731 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:13 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 19:32:13 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= -3411.11741589351 Leave Link 401 at Sat Feb 6 19:32:15 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. 87596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553428. IEnd= 140097 IEndB= 140097 NGot= 33554432 MDV= 17954683 LenX= 17954683 LenY= 17943217 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= -3410.87314503447 DIIS: error= 2.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87314503447 IErMin= 1 ErrMin= 2.58D-03 ErrMax= 2.58D-03 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.122 Goal= None Shift= 0.000 GapD= 0.122 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.60D-04 MaxDP=1.64D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87385403795 Delta-E= -0.000709003482 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87385403795 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: 0.992D-01 0.901D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.975D-01 0.903D+00 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=4.80D-04 MaxDP=1.00D-02 DE=-7.09D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87223592147 Delta-E= 0.001618116479 Rises=F Damp=F DIIS: error= 9.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87385403795 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 9.15D-03 EMaxC= 1.00D-01 BMatC= 3.19D-03 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.46D-02 WtEn= 9.05D-01 Coeff-Com: 0.507D-02 0.823D+00 0.172D+00 Coeff-En: 0.000D+00 0.874D+00 0.126D+00 Coeff: 0.480D-03 0.869D+00 0.130D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=4.47D-03 DE= 1.62D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87383149537 Delta-E= -0.001595573898 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.87385403795 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 1.53D-04 IDIUse=3 WtCom= 1.77D-01 WtEn= 8.23D-01 Coeff-Com: -0.686D-02 0.516D+00-0.221D-01 0.513D+00 Coeff-En: 0.000D+00 0.530D+00 0.000D+00 0.470D+00 Coeff: -0.121D-02 0.528D+00-0.391D-02 0.477D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=3.54D-03 DE=-1.60D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87397208533 Delta-E= -0.000140589957 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87397208533 IErMin= 5 ErrMin= 2.99D-04 ErrMax= 2.99D-04 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: -0.189D-02 0.771D-01 0.292D-01 0.528D-01 0.843D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.189D-02 0.769D-01 0.291D-01 0.527D-01 0.843D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=2.27D-04 DE=-1.41D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87397427608 Delta-E= -0.000002190752 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87397427608 IErMin= 6 ErrMin= 2.61D-05 ErrMax= 2.61D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.609D-01 0.216D-01-0.730D-01 0.468D+00 0.644D+00 Coeff: 0.233D-03-0.609D-01 0.216D-01-0.730D-01 0.468D+00 0.644D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=8.57D-06 MaxDP=1.08D-04 DE=-2.19D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87397459164 Delta-E= -0.000000315563 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87397459164 IErMin= 6 ErrMin= 2.61D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.175D-01 0.531D-02-0.205D-01 0.191D-01 0.826D-01 Coeff-Com: 0.931D+00 Coeff: 0.224D-03-0.175D-01 0.531D-02-0.205D-01 0.191D-01 0.826D-01 Coeff: 0.931D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=6.24D-05 DE=-3.16D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87397466903 Delta-E= -0.000000077388 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87397466903 IErMin= 8 ErrMin= 9.08D-06 ErrMax= 9.08D-06 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-04 0.948D-02-0.389D-02 0.116D-01-0.132D+00-0.150D+00 Coeff-Com: 0.514D+00 0.751D+00 Coeff: 0.485D-04 0.948D-02-0.389D-02 0.116D-01-0.132D+00-0.150D+00 Coeff: 0.514D+00 0.751D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=4.65D-05 DE=-7.74D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87397469519 Delta-E= -0.000000026155 Rises=F Damp=F DIIS: error= 5.55D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87397469519 IErMin= 9 ErrMin= 5.55D-06 ErrMax= 5.55D-06 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-04 0.929D-02-0.388D-02 0.110D-01-0.526D-01-0.682D-01 Coeff-Com: -0.142D+00 0.227D+00 0.102D+01 Coeff: -0.716D-04 0.929D-02-0.388D-02 0.110D-01-0.526D-01-0.682D-01 Coeff: -0.142D+00 0.227D+00 0.102D+01 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=3.56D-05 DE=-2.62D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87397470466 Delta-E= -0.000000009476 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87397470466 IErMin=10 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-04 0.351D-03 0.421D-03-0.623D-03 0.135D-01 0.156D-01 Coeff-Com: -0.124D+00-0.958D-01 0.224D+00 0.967D+00 Coeff: -0.227D-04 0.351D-03 0.421D-03-0.623D-03 0.135D-01 0.156D-01 Coeff: -0.124D+00-0.958D-01 0.224D+00 0.967D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=8.11D-07 MaxDP=1.34D-05 DE=-9.48D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87397470598 Delta-E= -0.000000001312 Rises=F Damp=F DIIS: error= 8.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87397470598 IErMin=11 ErrMin= 8.46D-07 ErrMax= 8.46D-07 EMaxC= 1.00D-01 BMatC= 6.31D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-05-0.156D-02 0.785D-03-0.211D-02 0.150D-01 0.191D-01 Coeff-Com: -0.260D-01-0.849D-01-0.882D-01 0.449D+00 0.719D+00 Coeff: 0.288D-05-0.156D-02 0.785D-03-0.211D-02 0.150D-01 0.191D-01 Coeff: -0.260D-01-0.849D-01-0.882D-01 0.449D+00 0.719D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=3.97D-06 DE=-1.31D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87397470609 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87397470609 IErMin=11 ErrMin= 8.46D-07 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 6.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-05-0.835D-03 0.102D-03-0.596D-03 0.332D-02 0.479D-02 Coeff-Com: 0.174D-01-0.152D-01-0.934D-01-0.246D-01 0.349D+00 0.760D+00 Coeff: 0.643D-05-0.835D-03 0.102D-03-0.596D-03 0.332D-02 0.479D-02 Coeff: 0.174D-01-0.152D-01-0.934D-01-0.246D-01 0.349D+00 0.760D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.59D-06 DE=-1.15D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87397470616 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 9.65D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87397470616 IErMin=13 ErrMin= 9.65D-08 ErrMax= 9.65D-08 EMaxC= 1.00D-01 BMatC= 8.71D-13 BMatP= 4.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-05 0.537D-04-0.129D-03 0.244D-03-0.192D-02-0.219D-02 Coeff-Com: 0.947D-02 0.122D-01-0.993D-02-0.932D-01-0.389D-01 0.216D+00 Coeff-Com: 0.909D+00 Coeff: 0.147D-05 0.537D-04-0.129D-03 0.244D-03-0.192D-02-0.219D-02 Coeff: 0.947D-02 0.122D-01-0.993D-02-0.932D-01-0.389D-01 0.216D+00 Coeff: 0.909D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=5.92D-07 DE=-7.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87397470618 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87397470618 IErMin=14 ErrMin= 8.85D-08 ErrMax= 8.85D-08 EMaxC= 1.00D-01 BMatC= 3.51D-13 BMatP= 8.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-06 0.950D-04-0.243D-04 0.906D-04-0.694D-03-0.865D-03 Coeff-Com: -0.201D-03 0.368D-02 0.784D-02-0.160D-01-0.437D-01-0.274D-01 Coeff-Com: 0.206D+00 0.871D+00 Coeff: -0.357D-06 0.950D-04-0.243D-04 0.906D-04-0.694D-03-0.865D-03 Coeff: -0.201D-03 0.368D-02 0.784D-02-0.160D-01-0.437D-01-0.274D-01 Coeff: 0.206D+00 0.871D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.18D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87397470617 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3410.87397470618 IErMin=15 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 7.75D-15 BMatP= 3.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.893D-07 0.125D-04-0.240D-05 0.117D-04-0.454D-04-0.568D-04 Coeff-Com: -0.374D-03 0.147D-03 0.159D-02 0.627D-03-0.537D-02-0.100D-01 Coeff-Com: -0.302D-02 0.138D+00 0.878D+00 Coeff: -0.893D-07 0.125D-04-0.240D-05 0.117D-04-0.454D-04-0.568D-04 Coeff: -0.374D-03 0.147D-03 0.159D-02 0.627D-03-0.537D-02-0.100D-01 Coeff: -0.302D-02 0.138D+00 0.878D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.68D-09 MaxDP=2.11D-08 DE= 1.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87397471 A.U. after 15 cycles Convg = 0.1680D-08 -V/T = 2.0037 KE= 3.398155969573D+03 PE=-1.005207073932D+04 EE= 2.284268109899D+03 Leave Link 502 at Sat Feb 6 19:32:39 2010, MaxMem= 33554432 cpu: 23.9 (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 19:32:39 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 19:32:39 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: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.45163294D+00 1.01982085D+00-4.12452817D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001293018 -0.001831161 -0.003043329 2 17 0.000082710 -0.000060695 0.002010001 3 17 0.000880844 0.000637766 -0.000235632 4 17 0.000255208 -0.000157413 0.000118951 5 6 0.002517102 0.001874353 0.001462796 6 1 -0.000831141 -0.001327417 -0.000444867 7 6 0.000677205 0.002987295 -0.000558970 8 1 -0.001685200 -0.000253629 0.000302068 9 1 0.000095163 -0.001078844 0.000709925 10 17 -0.000698872 -0.000790254 -0.000320944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043329 RMS 0.001289736 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 0.004074883 RMS 0.001146724 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 = .11467D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.63D-04 DEPred=-4.32D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.4000D+00 3.7916D-01 Trust test= 1.07D+00 RLast= 1.26D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01098 0.01602 0.02081 0.02861 0.03291 Eigenvalues --- 0.03883 0.05223 0.06801 0.07383 0.08262 Eigenvalues --- 0.10288 0.10775 0.11508 0.12133 0.15431 Eigenvalues --- 0.17021 0.18751 0.24324 0.28929 0.30047 Eigenvalues --- 0.34975 0.42364 0.47270 0.477441000.00000 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=-4.23630807D-04 EMin= 1.09822122D-02 Quartic linear search produced a step of 0.04937. Iteration 1 RMS(Cart)= 0.03040577 RMS(Int)= 0.00045503 Iteration 2 RMS(Cart)= 0.00043066 RMS(Int)= 0.00020489 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35844 0.00020 0.00092 0.01373 0.01465 4.37309 R2 4.29302 -0.00086 -0.00061 -0.01425 -0.01486 4.27816 R3 4.33513 0.00025 -0.00042 -0.00755 -0.00798 4.32715 R4 3.56554 -0.00010 -0.00238 -0.00759 -0.01000 3.55554 R5 3.62469 0.00152 -0.00254 0.01733 0.01481 3.63951 R6 2.04034 -0.00117 0.00017 -0.00055 -0.00038 2.03996 R7 2.66426 0.00005 0.00006 0.00108 0.00115 2.66541 R8 3.51264 0.00007 0.00024 0.00049 0.00073 3.51337 R9 2.05055 -0.00163 0.00015 -0.00222 -0.00207 2.04848 R10 2.04058 -0.00067 0.00027 0.00166 0.00193 2.04251 A1 1.57258 0.00142 -0.00051 -0.00503 -0.00499 1.56759 A2 1.55248 -0.00017 -0.00018 -0.00054 -0.00034 1.55213 A3 2.67705 -0.00383 -0.00131 -0.02951 -0.03101 2.64604 A4 2.83994 0.00407 0.00076 0.03156 0.03249 2.87243 A5 1.73254 -0.00022 0.00119 0.01981 0.02115 1.75368 A6 1.54016 -0.00118 0.00033 -0.00095 -0.00021 1.53995 A7 1.53405 0.00008 0.00079 0.00777 0.00876 1.54281 A8 1.54240 0.00088 -0.00029 0.00309 0.00283 1.54523 A9 1.95375 0.00023 0.00117 0.00507 0.00608 1.95983 A10 2.10445 -0.00187 0.00038 -0.01206 -0.01163 2.09282 A11 2.11822 0.00128 -0.00001 0.00681 0.00644 2.12466 A12 1.88341 0.00089 -0.00044 -0.00020 -0.00063 1.88278 A13 2.11429 -0.00159 -0.00031 -0.00691 -0.00693 2.10736 A14 1.91567 0.00089 0.00088 0.01426 0.01517 1.93084 A15 1.99803 -0.00103 -0.00010 -0.01577 -0.01598 1.98205 A16 2.03645 -0.00008 0.00002 0.00806 0.00833 2.04478 A17 2.08969 0.00034 -0.00040 -0.00867 -0.00946 2.08023 A18 2.05514 0.00005 0.00002 0.00442 0.00450 2.05964 D1 0.98898 0.00047 0.00070 0.00983 0.01006 0.99904 D2 -1.25455 0.00071 -0.00023 0.01658 0.01593 -1.23862 D3 2.89570 0.00006 0.00097 0.01511 0.01606 2.91176 D4 0.65217 0.00029 0.00005 0.02187 0.02193 0.67410 D5 -0.46728 -0.00032 -0.00095 -0.01246 -0.01330 -0.48058 D6 -2.71081 -0.00009 -0.00188 -0.00571 -0.00743 -2.71824 D7 -1.01895 0.00019 0.00009 0.00301 0.00286 -1.01609 D8 1.33734 0.00016 0.00088 0.00858 0.00915 1.34649 D9 -2.49712 0.00054 0.00094 0.03347 0.03448 -2.46264 D10 -0.14083 0.00051 0.00173 0.03904 0.04076 -0.10007 D11 0.39826 0.00034 -0.00177 -0.00539 -0.00720 0.39106 D12 2.75455 0.00031 -0.00098 0.00018 -0.00092 2.75364 D13 0.04145 -0.00053 0.00029 -0.00114 -0.00078 0.04067 D14 -2.62034 -0.00123 0.00110 -0.01084 -0.00959 -2.62993 D15 2.52160 0.00081 -0.00124 -0.00176 -0.00300 2.51860 D16 -0.14019 0.00012 -0.00043 -0.01146 -0.01181 -0.15200 Item Value Threshold Converged? Maximum Force 0.004075 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.120857 0.001800 NO RMS Displacement 0.030492 0.001200 NO Predicted change in Energy=-2.142386D-04 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 -1.059402 0.382220 0.028977 2 17 0 -0.951464 -1.918441 0.253801 3 17 0 -3.261256 0.222595 -0.472635 4 17 0 1.224972 0.431751 -0.121004 5 6 0 -0.997162 2.120188 0.747080 6 1 0 -0.068744 2.317779 1.261201 7 6 0 -1.094194 2.180854 -0.658745 8 1 0 -0.185350 2.397158 -1.208555 9 1 0 -2.037676 2.452434 -1.110761 10 17 0 -2.385960 2.729106 1.822746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314139 0.000000 3 Cl 2.263903 3.232164 0.000000 4 Cl 2.289828 3.225020 4.504845 0.000000 5 C 1.881510 4.068899 3.196042 2.922716 0.000000 6 H 2.499233 4.442928 4.193819 2.672320 1.079501 7 C 1.925944 4.202064 2.926700 2.954160 1.410475 8 H 2.520997 4.620586 3.838163 2.652282 2.135476 9 H 2.557696 4.706000 2.622315 3.963288 2.155140 10 Cl 3.238092 5.110681 3.509632 4.700514 1.859193 6 7 8 9 10 6 H 0.000000 7 C 2.180938 0.000000 8 H 2.473781 1.084009 0.000000 9 H 3.085617 1.080848 1.855729 0.000000 10 Cl 2.419506 2.850796 3.760539 2.967038 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1635930 0.7741021 0.5575125 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 959.1512400958 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 630 NPtTot= 83146 NUsed= 87699 NTot= 87731 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:46 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= -3411.11808722285 Leave Link 401 at Sat Feb 6 19:32:48 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. 87596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553428. IEnd= 140097 IEndB= 140097 NGot= 33554432 MDV= 17954683 LenX= 17954683 LenY= 17943217 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= -3410.87370607305 DIIS: error= 2.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87370607305 IErMin= 1 ErrMin= 2.39D-03 ErrMax= 2.39D-03 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.121 Goal= None Shift= 0.000 GapD= 0.121 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.20D-04 MaxDP=1.21D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87429952213 Delta-E= -0.000593449074 Rises=F Damp=F DIIS: error= 5.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87429952213 IErMin= 2 ErrMin= 5.84D-04 ErrMax= 5.84D-04 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 Coeff-Com: 0.201D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.200D-01 0.980D+00 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=4.09D-03 DE=-5.93D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87402771589 Delta-E= 0.000271806233 Rises=F Damp=F DIIS: error= 3.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87429952213 IErMin= 2 ErrMin= 5.84D-04 ErrMax= 3.28D-03 EMaxC= 1.00D-01 BMatC= 5.43D-04 BMatP= 2.89D-05 IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 Coeff-Com: -0.398D-02 0.829D+00 0.175D+00 Coeff-En: 0.000D+00 0.866D+00 0.134D+00 Coeff: -0.592D-03 0.861D+00 0.140D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=2.37D-03 DE= 2.72D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87431811314 Delta-E= -0.000290397248 Rises=F Damp=F DIIS: error= 3.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87431811314 IErMin= 4 ErrMin= 3.30D-04 ErrMax= 3.30D-04 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 2.89D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.727D-02 0.500D+00 0.528D-01 0.455D+00 Coeff-En: 0.000D+00 0.281D+00 0.000D+00 0.719D+00 Coeff: -0.724D-02 0.499D+00 0.526D-01 0.456D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=9.98D-04 DE=-2.90D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87433223494 Delta-E= -0.000014121799 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87433223494 IErMin= 5 ErrMin= 5.11D-05 ErrMax= 5.11D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-03 0.176D-02-0.927D-02 0.798D-01 0.929D+00 Coeff: -0.883D-03 0.176D-02-0.927D-02 0.798D-01 0.929D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.97D-04 DE=-1.41D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87433273961 Delta-E= -0.000000504666 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87433273961 IErMin= 6 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.499D-01-0.109D-01-0.338D-02 0.509D+00 0.555D+00 Coeff: 0.242D-03-0.499D-01-0.109D-01-0.338D-02 0.509D+00 0.555D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=9.43D-05 DE=-5.05D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87433293031 Delta-E= -0.000000190706 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87433293031 IErMin= 7 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 7.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.167D-01-0.202D-02-0.217D-01-0.851D-01 0.168D+00 Coeff-Com: 0.957D+00 Coeff: 0.313D-03-0.167D-01-0.202D-02-0.217D-01-0.851D-01 0.168D+00 Coeff: 0.957D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=1.16D-04 DE=-1.91D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87433302337 Delta-E= -0.000000093063 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87433302337 IErMin= 8 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04 0.105D-01 0.384D-02-0.879D-02-0.190D+00-0.107D+00 Coeff-Com: 0.331D+00 0.961D+00 Coeff: 0.259D-04 0.105D-01 0.384D-02-0.879D-02-0.190D+00-0.107D+00 Coeff: 0.331D+00 0.961D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=8.73D-05 DE=-9.31D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87433305605 Delta-E= -0.000000032674 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87433305605 IErMin= 9 ErrMin= 4.66D-06 ErrMax= 4.66D-06 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-04 0.115D-01 0.309D-02 0.127D-02-0.849D-01-0.115D+00 Coeff-Com: -0.120D+00 0.589D+00 0.715D+00 Coeff: -0.846D-04 0.115D-01 0.309D-02 0.127D-02-0.849D-01-0.115D+00 Coeff: -0.120D+00 0.589D+00 0.715D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=4.25D-05 DE=-3.27D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87433306299 Delta-E= -0.000000006937 Rises=F Damp=F DIIS: error= 9.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87433306299 IErMin=10 ErrMin= 9.76D-07 ErrMax= 9.76D-07 EMaxC= 1.00D-01 BMatC= 9.47D-11 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04-0.189D-03-0.513D-03 0.200D-02 0.152D-01 0.189D-03 Coeff-Com: -0.541D-01-0.655D-01 0.889D-01 0.101D+01 Coeff: -0.101D-04-0.189D-03-0.513D-03 0.200D-02 0.152D-01 0.189D-03 Coeff: -0.541D-01-0.655D-01 0.889D-01 0.101D+01 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=1.04D-05 DE=-6.94D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87433306339 Delta-E= -0.000000000402 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87433306339 IErMin=11 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 9.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-05-0.137D-02-0.592D-03 0.966D-03 0.167D-01 0.133D-01 Coeff-Com: -0.133D-01-0.104D+00-0.316D-01 0.554D+00 0.566D+00 Coeff: 0.374D-05-0.137D-02-0.592D-03 0.966D-03 0.167D-01 0.133D-01 Coeff: -0.133D-01-0.104D+00-0.316D-01 0.554D+00 0.566D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.97D-06 DE=-4.02D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87433306343 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87433306343 IErMin=12 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 4.84D-12 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-05-0.427D-03-0.265D-04-0.879D-04 0.253D-02 0.448D-02 Coeff-Com: 0.464D-02-0.203D-01-0.226D-01-0.172D-01 0.176D+00 0.873D+00 Coeff: 0.307D-05-0.427D-03-0.265D-04-0.879D-04 0.253D-02 0.448D-02 Coeff: 0.464D-02-0.203D-01-0.226D-01-0.172D-01 0.176D+00 0.873D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=5.14D-07 DE=-4.37D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87433306344 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87433306344 IErMin=13 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 4.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-06 0.569D-04 0.577D-04-0.113D-03-0.147D-02-0.334D-03 Coeff-Com: 0.329D-02 0.668D-02-0.220D-02-0.734D-01-0.201D-01 0.240D+00 Coeff-Com: 0.848D+00 Coeff: 0.354D-06 0.569D-04 0.577D-04-0.113D-03-0.147D-02-0.334D-03 Coeff: 0.329D-02 0.668D-02-0.220D-02-0.734D-01-0.201D-01 0.240D+00 Coeff: 0.848D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=3.08D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87433306345 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87433306345 IErMin=14 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 7.86D-14 BMatP= 2.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-06 0.102D-03 0.855D-05 0.113D-04-0.843D-03-0.983D-03 Coeff-Com: -0.199D-03 0.548D-02 0.419D-02-0.127D-01-0.407D-01-0.115D+00 Coeff-Com: 0.139D+00 0.102D+01 Coeff: -0.602D-06 0.102D-03 0.855D-05 0.113D-04-0.843D-03-0.983D-03 Coeff: -0.199D-03 0.548D-02 0.419D-02-0.127D-01-0.407D-01-0.115D+00 Coeff: 0.139D+00 0.102D+01 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=2.41D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87433306344 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3410.87433306345 IErMin=15 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D-01 BMatC= 2.99D-14 BMatP= 7.86D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-08-0.208D-04-0.184D-05 0.510D-05 0.379D-03 0.187D-03 Coeff-Com: -0.557D-03-0.193D-02-0.130D-03 0.149D-01 0.627D-02-0.305D-01 Coeff-Com: -0.164D+00-0.106D+00 0.128D+01 Coeff: -0.731D-08-0.208D-04-0.184D-05 0.510D-05 0.379D-03 0.187D-03 Coeff: -0.557D-03-0.193D-02-0.130D-03 0.149D-01 0.627D-02-0.305D-01 Coeff: -0.164D+00-0.106D+00 0.128D+01 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=1.60D-07 DE= 1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87433306 A.U. after 15 cycles Convg = 0.8101D-08 -V/T = 2.0037 KE= 3.398154306639D+03 PE=-1.005281839086D+04 EE= 2.284638511061D+03 Leave Link 502 at Sat Feb 6 19:33:13 2010, MaxMem= 33554432 cpu: 24.4 (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 19:33:13 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 19:33:13 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 19:33:20 2010, MaxMem= 33554432 cpu: 6.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.45130201D+00 1.05332437D+00-4.01917808D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000679186 -0.002988609 -0.004357274 2 17 0.000126473 0.001016133 0.002342099 3 17 -0.000600392 0.001072673 -0.000317660 4 17 0.000243321 0.000366658 -0.000011582 5 6 0.002041039 0.002343419 0.001126016 6 1 -0.000516329 -0.001354151 -0.000694996 7 6 -0.001058227 0.001739957 0.001249867 8 1 -0.000995596 -0.000794593 0.000241307 9 1 0.001116516 -0.000722394 0.000291000 10 17 -0.001035991 -0.000679094 0.000131222 ------------------------------------------------------------------- Cartesian Forces: Max 0.004357274 RMS 0.001426212 Leave Link 716 at Sat Feb 6 19:33:20 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 0.004770212 RMS 0.001243565 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 = .12436D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.58D-04 DEPred=-2.14D-04 R= 1.67D+00 SS= 1.41D+00 RLast= 9.43D-02 DXNew= 2.4000D+00 2.8288D-01 Trust test= 1.67D+00 RLast= 9.43D-02 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01014 0.01690 0.02768 0.03229 Eigenvalues --- 0.03745 0.04241 0.06436 0.07102 0.08180 Eigenvalues --- 0.10835 0.11004 0.11783 0.12396 0.14799 Eigenvalues --- 0.16763 0.19533 0.24778 0.28657 0.33710 Eigenvalues --- 0.35460 0.44333 0.47498 0.487791000.00000 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=-9.24875436D-04 EMin= 8.82037635D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11923358 RMS(Int)= 0.00740589 Iteration 2 RMS(Cart)= 0.00728872 RMS(Int)= 0.00327636 Iteration 3 RMS(Cart)= 0.00007607 RMS(Int)= 0.00327548 Iteration 4 RMS(Cart)= 0.00000282 RMS(Int)= 0.00327548 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00327548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37309 -0.00078 0.02930 0.01417 0.04347 4.41656 R2 4.27816 0.00058 -0.02972 -0.00410 -0.03382 4.24434 R3 4.32715 0.00025 -0.01596 -0.01809 -0.03405 4.29310 R4 3.55554 0.00026 -0.02000 -0.01404 -0.03419 3.52134 R5 3.63951 0.00017 0.02963 -0.01658 0.01325 3.65275 R6 2.03996 -0.00102 -0.00075 0.00251 0.00176 2.04172 R7 2.66541 -0.00045 0.00231 -0.00564 -0.00340 2.66201 R8 3.51337 0.00063 0.00145 0.00675 0.00820 3.52157 R9 2.04848 -0.00112 -0.00414 -0.00011 -0.00425 2.04423 R10 2.04251 -0.00127 0.00386 0.00440 0.00826 2.05077 A1 1.56759 0.00222 -0.00999 -0.00429 -0.00614 1.56145 A2 1.55213 0.00066 -0.00069 0.00632 0.01455 1.56669 A3 2.64604 -0.00449 -0.06202 -0.09144 -0.15468 2.49136 A4 2.87243 0.00477 0.06497 0.09168 0.15765 3.03008 A5 1.75368 -0.00087 0.04229 0.03271 0.07745 1.83113 A6 1.53995 -0.00155 -0.00041 0.01110 0.01707 1.55702 A7 1.54281 -0.00053 0.01753 0.01665 0.03789 1.58070 A8 1.54523 0.00011 0.00566 -0.00266 0.00452 1.54974 A9 1.95983 -0.00030 0.01215 0.01235 0.02280 1.98263 A10 2.09282 -0.00111 -0.02325 -0.02463 -0.04723 2.04560 A11 2.12466 0.00103 0.01289 0.01179 0.01910 2.14377 A12 1.88278 0.00084 -0.00125 0.00517 0.00437 1.88715 A13 2.10736 -0.00110 -0.01386 -0.00813 -0.01737 2.08999 A14 1.93084 -0.00015 0.03034 0.01499 0.04560 1.97644 A15 1.98205 -0.00031 -0.03196 -0.02312 -0.05626 1.92579 A16 2.04478 -0.00041 0.01665 0.01045 0.02973 2.07451 A17 2.08023 0.00058 -0.01891 -0.01113 -0.03428 2.04595 A18 2.05964 0.00004 0.00899 0.00454 0.01437 2.07401 D1 0.99904 0.00081 0.02012 0.03088 0.04239 1.04143 D2 -1.23862 0.00092 0.03186 0.03405 0.05792 -1.18070 D3 2.91176 0.00023 0.03212 0.00936 0.04128 2.95304 D4 0.67410 0.00035 0.04386 0.01253 0.05681 0.73091 D5 -0.48058 -0.00048 -0.02660 -0.03149 -0.05502 -0.53560 D6 -2.71824 -0.00037 -0.01486 -0.02832 -0.03949 -2.75773 D7 -1.01609 0.00055 0.00573 0.02285 0.02768 -0.98840 D8 1.34649 0.00015 0.01829 0.02192 0.03817 1.38466 D9 -2.46264 0.00010 0.06896 0.04289 0.11198 -2.35066 D10 -0.10007 -0.00030 0.08152 0.04196 0.12247 0.02240 D11 0.39106 0.00051 -0.01440 -0.02010 -0.03558 0.35548 D12 2.75364 0.00011 -0.00183 -0.02103 -0.02509 2.72855 D13 0.04067 -0.00055 -0.00157 -0.00281 -0.00381 0.03686 D14 -2.62993 -0.00103 -0.01919 -0.01279 -0.03017 -2.66010 D15 2.51860 0.00110 -0.00600 0.01448 0.00829 2.52689 D16 -0.15200 0.00062 -0.02363 0.00451 -0.01807 -0.17007 Item Value Threshold Converged? Maximum Force 0.004770 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.507814 0.001800 NO RMS Displacement 0.121540 0.001200 NO Predicted change in Energy=-7.322945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:20 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 -1.060536 0.404748 -0.004234 2 17 0 -1.008229 -1.871656 0.522525 3 17 0 -3.194270 0.180428 -0.668621 4 17 0 1.194382 0.383182 -0.279920 5 6 0 -0.970252 2.104855 0.753262 6 1 0 -0.049735 2.292190 1.287013 7 6 0 -1.080524 2.228061 -0.645674 8 1 0 -0.200328 2.488960 -1.217854 9 1 0 -2.057936 2.476150 -1.046697 10 17 0 -2.388808 2.628724 1.842306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.337141 0.000000 3 Cl 2.246008 3.226245 0.000000 4 Cl 2.271811 3.252646 4.410495 0.000000 5 C 1.863415 3.983381 3.266716 2.952501 0.000000 6 H 2.500295 4.340595 4.262880 2.765397 1.080433 7 C 1.932954 4.263519 2.943000 2.951703 1.408674 8 H 2.560619 4.764095 3.820297 2.694297 2.150726 9 H 2.524330 4.740017 2.589312 3.942846 2.135596 10 Cl 3.181208 4.888890 3.598289 4.731337 1.863533 6 7 8 9 10 6 H 0.000000 7 C 2.191328 0.000000 8 H 2.517093 1.081760 0.000000 9 H 3.084301 1.085220 1.865521 0.000000 10 Cl 2.427522 2.839398 3.764779 2.911889 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1166582 0.7768397 0.5854282 Leave Link 202 at Sat Feb 6 19:33:20 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.3392344371 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 19:33:20 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:20 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 19:33:21 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= -3411.12007568127 Leave Link 401 at Sat Feb 6 19:33:22 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.86625804264 DIIS: error= 9.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.86625804264 IErMin= 1 ErrMin= 9.98D-03 ErrMax= 9.98D-03 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 1.74D-02 IDIUse=3 WtCom= 9.00D-01 WtEn= 9.98D-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=2.63D-03 MaxDP=3.77D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87484363103 Delta-E= -0.008585588387 Rises=F Damp=F DIIS: error= 2.85D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87484363103 IErMin= 2 ErrMin= 2.85D-03 ErrMax= 2.85D-03 EMaxC= 1.00D-01 BMatC= 6.10D-04 BMatP= 1.74D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.85D-02 Coeff-Com: 0.287D-01 0.971D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.279D-01 0.972D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=1.92D-02 DE=-8.59D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.86752291961 Delta-E= 0.007320711426 Rises=F Damp=F DIIS: error= 1.47D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87484363103 IErMin= 2 ErrMin= 2.85D-03 ErrMax= 1.47D-02 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 6.10D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.891D+00 0.109D+00 Coeff: 0.000D+00 0.891D+00 0.109D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=5.64D-04 MaxDP=9.09D-03 DE= 7.32D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87456841469 Delta-E= -0.007045495085 Rises=F Damp=F DIIS: error= 4.45D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.87484363103 IErMin= 2 ErrMin= 2.85D-03 ErrMax= 4.45D-03 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 6.10D-04 IDIUse=3 WtCom= 1.30D-01 WtEn= 8.70D-01 Coeff-Com: -0.634D-02 0.471D+00-0.107D+00 0.642D+00 Coeff-En: 0.000D+00 0.581D+00 0.000D+00 0.419D+00 Coeff: -0.827D-03 0.567D+00-0.140D-01 0.448D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.46D-04 MaxDP=7.15D-03 DE=-7.05D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87528171341 Delta-E= -0.000713298722 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87528171341 IErMin= 5 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 6.10D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: -0.103D-02 0.931D-02 0.243D+00-0.399D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.187D+00 0.813D+00 Coeff: -0.101D-02 0.917D-02 0.240D+00-0.390D+00 0.114D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=1.38D-03 DE=-7.13D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87538018411 Delta-E= -0.000098470698 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87538018411 IErMin= 6 ErrMin= 1.36D-04 ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.285D-03-0.561D-01 0.940D-01-0.202D+00 0.481D+00 0.683D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.285D-03-0.560D-01 0.939D-01-0.201D+00 0.480D+00 0.683D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=4.50D-04 DE=-9.85D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87538467446 Delta-E= -0.000004490353 Rises=F Damp=F DIIS: error= 9.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87538467446 IErMin= 7 ErrMin= 9.07D-05 ErrMax= 9.07D-05 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 2.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-03-0.284D-01-0.190D-01 0.127D-01-0.487D-01 0.354D+00 Coeff-Com: 0.730D+00 Coeff: 0.360D-03-0.284D-01-0.190D-01 0.127D-01-0.487D-01 0.354D+00 Coeff: 0.730D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=3.73D-04 DE=-4.49D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87538629346 Delta-E= -0.000001618994 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87538629346 IErMin= 8 ErrMin= 6.12D-05 ErrMax= 6.12D-05 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 3.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-04 0.150D-01-0.196D-01 0.425D-01-0.147D+00-0.209D+00 Coeff-Com: 0.439D-01 0.127D+01 Coeff: -0.403D-04 0.150D-01-0.196D-01 0.425D-01-0.147D+00-0.209D+00 Coeff: 0.439D-01 0.127D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=4.32D-04 DE=-1.62D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87538714785 Delta-E= -0.000000854392 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87538714785 IErMin= 9 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-04 0.131D-01-0.509D-02 0.156D-01-0.627D-01-0.192D+00 Coeff-Com: -0.128D+00 0.722D+00 0.637D+00 Coeff: -0.839D-04 0.131D-01-0.509D-02 0.156D-01-0.627D-01-0.192D+00 Coeff: -0.128D+00 0.722D+00 0.637D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=1.37D-04 DE=-8.54D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87538725597 Delta-E= -0.000000108119 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87538725597 IErMin=10 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-04-0.440D-03 0.285D-02-0.601D-02 0.245D-01-0.524D-03 Coeff-Com: -0.447D-01-0.138D+00 0.162D+00 0.100D+01 Coeff: -0.141D-04-0.440D-03 0.285D-02-0.601D-02 0.245D-01-0.524D-03 Coeff: -0.447D-01-0.138D+00 0.162D+00 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=6.52D-05 DE=-1.08D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87538728259 Delta-E= -0.000000026619 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87538728259 IErMin=11 ErrMin= 3.36D-06 ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-05-0.184D-02 0.136D-02-0.326D-02 0.159D-01 0.264D-01 Coeff-Com: 0.241D-02-0.158D+00-0.162D-01 0.411D+00 0.722D+00 Coeff: 0.424D-05-0.184D-02 0.136D-02-0.326D-02 0.159D-01 0.264D-01 Coeff: 0.241D-02-0.158D+00-0.162D-01 0.411D+00 0.722D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.79D-07 MaxDP=1.47D-05 DE=-2.66D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87538728500 Delta-E= -0.000000002414 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87538728500 IErMin=12 ErrMin= 2.00D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-05-0.802D-03-0.107D-03 0.284D-03 0.117D-02 0.147D-01 Coeff-Com: 0.137D-01-0.459D-01-0.508D-01-0.588D-01 0.377D+00 0.750D+00 Coeff: 0.559D-05-0.802D-03-0.107D-03 0.284D-03 0.117D-02 0.147D-01 Coeff: 0.137D-01-0.459D-01-0.508D-01-0.588D-01 0.377D+00 0.750D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.97D-07 MaxDP=5.06D-06 DE=-2.41D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87538728560 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 7.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87538728560 IErMin=13 ErrMin= 7.18D-07 ErrMax= 7.18D-07 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 4.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-06-0.242D-04-0.284D-03 0.655D-03-0.147D-02 0.177D-02 Coeff-Com: 0.358D-02 0.334D-02-0.147D-01-0.676D-01 0.436D-01 0.236D+00 Coeff-Com: 0.795D+00 Coeff: 0.665D-06-0.242D-04-0.284D-03 0.655D-03-0.147D-02 0.177D-02 Coeff: 0.358D-02 0.334D-02-0.147D-01-0.676D-01 0.436D-01 0.236D+00 Coeff: 0.795D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.27D-06 DE=-5.97D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87538728565 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87538728565 IErMin=14 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 3.34D-12 BMatP= 4.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-06 0.100D-03-0.101D-03 0.221D-03-0.808D-03-0.147D-02 Coeff-Com: -0.349D-03 0.876D-02 0.714D-03-0.238D-01-0.329D-01 0.357D-02 Coeff-Com: 0.328D+00 0.718D+00 Coeff: -0.424D-06 0.100D-03-0.101D-03 0.221D-03-0.808D-03-0.147D-02 Coeff: -0.349D-03 0.876D-02 0.714D-03-0.238D-01-0.329D-01 0.357D-02 Coeff: 0.328D+00 0.718D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=4.72D-07 DE=-5.28D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87538728567 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87538728567 IErMin=15 ErrMin= 4.71D-08 ErrMax= 4.71D-08 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 3.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-06 0.325D-04 0.130D-04-0.321D-04-0.630D-04-0.716D-03 Coeff-Com: -0.454D-03 0.224D-02 0.203D-02 0.685D-03-0.153D-01-0.258D-01 Coeff-Com: -0.616D-02 0.238D+00 0.806D+00 Coeff: -0.165D-06 0.325D-04 0.130D-04-0.321D-04-0.630D-04-0.716D-03 Coeff: -0.454D-03 0.224D-02 0.203D-02 0.685D-03-0.153D-01-0.258D-01 Coeff: -0.616D-02 0.238D+00 0.806D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=2.37D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.87538728565 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3410.87538728567 IErMin=16 ErrMin= 3.05D-08 ErrMax= 3.05D-08 EMaxC= 1.00D-01 BMatC= 1.78D-14 BMatP= 2.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-07-0.729D-05 0.890D-05-0.192D-04 0.730D-04 0.100D-03 Coeff-Com: 0.227D-05-0.732D-03 0.535D-04 0.251D-02 0.211D-02-0.202D-02 Coeff-Com: -0.352D-01-0.468D-01 0.614D-01 0.102D+01 Coeff: 0.175D-07-0.729D-05 0.890D-05-0.192D-04 0.730D-04 0.100D-03 Coeff: 0.227D-05-0.732D-03 0.535D-04 0.251D-02 0.211D-02-0.202D-02 Coeff: -0.352D-01-0.468D-01 0.614D-01 0.102D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=8.69D-09 MaxDP=1.57D-07 DE= 1.82D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87538729 A.U. after 16 cycles Convg = 0.8688D-08 -V/T = 2.0037 KE= 3.398155977432D+03 PE=-1.005712186161D+04 EE= 2.286751262454D+03 Leave Link 502 at Sat Feb 6 19:33:48 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 19:33:48 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 19:33:48 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 19:33:54 2010, MaxMem= 33554432 cpu: 5.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.48295183D+00 1.15704310D+00-3.72418747D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.005850700 -0.010779342 -0.005248414 2 17 0.000462546 0.004110488 0.002549400 3 17 -0.003737545 0.002524250 -0.001135607 4 17 0.001156523 0.000902158 0.000178930 5 6 0.002007513 0.003995950 0.003326978 6 1 -0.000748947 -0.001500287 -0.001261267 7 6 -0.009351504 0.001485662 0.001696893 8 1 0.000108908 -0.001520607 0.000575172 9 1 0.004718483 0.001025729 -0.001446308 10 17 -0.000466677 -0.000244002 0.000764223 ------------------------------------------------------------------- Cartesian Forces: Max 0.010779342 RMS 0.003569897 Leave Link 716 at Sat Feb 6 19:33:54 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 0.006580737 RMS 0.002290066 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 = .22901D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.05D-03 DEPred=-7.32D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 3.48D-01 DXNew= 2.4000D+00 1.0439D+00 Trust test= 1.44D+00 RLast= 3.48D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00664 0.01811 0.02705 0.03217 Eigenvalues --- 0.03685 0.03982 0.05951 0.06865 0.08322 Eigenvalues --- 0.10865 0.11432 0.12349 0.12688 0.15060 Eigenvalues --- 0.16515 0.21212 0.24787 0.29068 0.34287 Eigenvalues --- 0.38114 0.46190 0.47597 0.622531000.00000 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=-7.23652430D-04 EMin= 4.63759117D-03 Quartic linear search produced a step of 0.32182. Iteration 1 RMS(Cart)= 0.00839352 RMS(Int)= 0.03078658 Iteration 2 RMS(Cart)= 0.00002707 RMS(Int)= 0.03077557 Iteration 3 RMS(Cart)= 0.00002699 RMS(Int)= 0.03076459 Iteration 4 RMS(Cart)= 0.00002691 RMS(Int)= 0.03075365 Iteration 5 RMS(Cart)= 0.00002683 RMS(Int)= 0.03074274 Iteration 6 RMS(Cart)= 0.00002674 RMS(Int)= 0.03073187 Iteration 7 RMS(Cart)= 0.00002666 RMS(Int)= 0.03072102 Iteration 8 RMS(Cart)= 0.00002658 RMS(Int)= 0.03071021 Iteration 9 RMS(Cart)= 0.00002650 RMS(Int)= 0.03069944 Iteration 10 RMS(Cart)= 0.00002642 RMS(Int)= 0.03068869 Iteration 11 RMS(Cart)= 0.00002634 RMS(Int)= 0.03067798 Iteration 12 RMS(Cart)= 0.00002626 RMS(Int)= 0.03066730 Iteration 13 RMS(Cart)= 0.00002619 RMS(Int)= 0.03065665 Iteration 14 RMS(Cart)= 0.00002611 RMS(Int)= 0.03064604 Iteration 15 RMS(Cart)= 0.00002603 RMS(Int)= 0.03063545 Iteration 16 RMS(Cart)= 0.00002595 RMS(Int)= 0.03062490 Iteration 17 RMS(Cart)= 0.00002587 RMS(Int)= 0.03061438 Iteration 18 RMS(Cart)= 0.00002580 RMS(Int)= 0.03060389 Iteration 19 RMS(Cart)= 0.00002572 RMS(Int)= 0.03059343 Iteration 20 RMS(Cart)= 0.00002564 RMS(Int)= 0.03058300 Iteration 21 RMS(Cart)= 0.00002557 RMS(Int)= 0.03057261 Iteration 22 RMS(Cart)= 0.00002549 RMS(Int)= 0.03056224 Iteration 23 RMS(Cart)= 0.00002541 RMS(Int)= 0.03055191 Iteration 24 RMS(Cart)= 0.00002534 RMS(Int)= 0.03054161 Iteration 25 RMS(Cart)= 0.00002526 RMS(Int)= 0.03053133 Iteration 26 RMS(Cart)= 0.00002519 RMS(Int)= 0.03052109 Iteration 27 RMS(Cart)= 0.00002511 RMS(Int)= 0.03051088 Iteration 28 RMS(Cart)= 0.00002504 RMS(Int)= 0.03050070 Iteration 29 RMS(Cart)= 0.00002497 RMS(Int)= 0.03049054 Iteration 30 RMS(Cart)= 0.00002489 RMS(Int)= 0.03048042 Iteration 31 RMS(Cart)= 0.00002482 RMS(Int)= 0.03047033 Iteration 32 RMS(Cart)= 0.00002475 RMS(Int)= 0.03046027 Iteration 33 RMS(Cart)= 0.00002467 RMS(Int)= 0.03045024 Iteration 34 RMS(Cart)= 0.00002460 RMS(Int)= 0.03044023 Iteration 35 RMS(Cart)= 0.00002453 RMS(Int)= 0.03043026 Iteration 36 RMS(Cart)= 0.00002446 RMS(Int)= 0.03042031 Iteration 37 RMS(Cart)= 0.00002439 RMS(Int)= 0.03041040 Iteration 38 RMS(Cart)= 0.00002432 RMS(Int)= 0.03040051 Iteration 39 RMS(Cart)= 0.00002424 RMS(Int)= 0.03039065 Iteration 40 RMS(Cart)= 0.00002417 RMS(Int)= 0.03038082 Iteration 41 RMS(Cart)= 0.00002410 RMS(Int)= 0.03037102 Iteration 42 RMS(Cart)= 0.00002403 RMS(Int)= 0.03036125 Iteration 43 RMS(Cart)= 0.00002396 RMS(Int)= 0.03035151 Iteration 44 RMS(Cart)= 0.00002389 RMS(Int)= 0.03034179 Iteration 45 RMS(Cart)= 0.00002383 RMS(Int)= 0.03033211 Iteration 46 RMS(Cart)= 0.00002376 RMS(Int)= 0.03032245 Iteration 47 RMS(Cart)= 0.00002369 RMS(Int)= 0.03031282 Iteration 48 RMS(Cart)= 0.00002362 RMS(Int)= 0.03030321 Iteration 49 RMS(Cart)= 0.00002355 RMS(Int)= 0.03029364 Iteration 50 RMS(Cart)= 0.00002348 RMS(Int)= 0.03028409 Iteration 51 RMS(Cart)= 0.00002342 RMS(Int)= 0.03027457 Iteration 52 RMS(Cart)= 0.00002335 RMS(Int)= 0.03026508 Iteration 53 RMS(Cart)= 0.00002328 RMS(Int)= 0.03025561 Iteration 54 RMS(Cart)= 0.00002321 RMS(Int)= 0.03024617 Iteration 55 RMS(Cart)= 0.00002315 RMS(Int)= 0.03023676 Iteration 56 RMS(Cart)= 0.00002308 RMS(Int)= 0.03022738 Iteration 57 RMS(Cart)= 0.00002302 RMS(Int)= 0.03021802 Iteration 58 RMS(Cart)= 0.00002295 RMS(Int)= 0.03020869 Iteration 59 RMS(Cart)= 0.00002288 RMS(Int)= 0.03019939 Iteration 60 RMS(Cart)= 0.00002282 RMS(Int)= 0.03019011 Iteration 61 RMS(Cart)= 0.00002275 RMS(Int)= 0.03018086 Iteration 62 RMS(Cart)= 0.00002269 RMS(Int)= 0.03017163 Iteration 63 RMS(Cart)= 0.00002262 RMS(Int)= 0.03016244 Iteration 64 RMS(Cart)= 0.00002256 RMS(Int)= 0.03015326 Iteration 65 RMS(Cart)= 0.00002250 RMS(Int)= 0.03014412 Iteration 66 RMS(Cart)= 0.00002243 RMS(Int)= 0.03013500 Iteration 67 RMS(Cart)= 0.00002237 RMS(Int)= 0.03012590 Iteration 68 RMS(Cart)= 0.00002231 RMS(Int)= 0.03011684 Iteration 69 RMS(Cart)= 0.00002224 RMS(Int)= 0.03010779 Iteration 70 RMS(Cart)= 0.00002218 RMS(Int)= 0.03009878 Iteration 71 RMS(Cart)= 0.00002212 RMS(Int)= 0.03008979 Iteration 72 RMS(Cart)= 0.00002205 RMS(Int)= 0.03008082 Iteration 73 RMS(Cart)= 0.00002199 RMS(Int)= 0.03007188 Iteration 74 RMS(Cart)= 0.00002193 RMS(Int)= 0.03006296 Iteration 75 RMS(Cart)= 0.00002187 RMS(Int)= 0.03005407 Iteration 76 RMS(Cart)= 0.00002181 RMS(Int)= 0.03004521 Iteration 77 RMS(Cart)= 0.00002175 RMS(Int)= 0.03003637 Iteration 78 RMS(Cart)= 0.00002169 RMS(Int)= 0.03002755 Iteration 79 RMS(Cart)= 0.00002163 RMS(Int)= 0.03001876 Iteration 80 RMS(Cart)= 0.00002156 RMS(Int)= 0.03000999 Iteration 81 RMS(Cart)= 0.00002150 RMS(Int)= 0.03000125 Iteration 82 RMS(Cart)= 0.00002144 RMS(Int)= 0.02999253 Iteration 83 RMS(Cart)= 0.00002138 RMS(Int)= 0.02998384 Iteration 84 RMS(Cart)= 0.00002133 RMS(Int)= 0.02997517 Iteration 85 RMS(Cart)= 0.00002127 RMS(Int)= 0.02996652 Iteration 86 RMS(Cart)= 0.00002121 RMS(Int)= 0.02995790 Iteration 87 RMS(Cart)= 0.00002115 RMS(Int)= 0.02994931 Iteration 88 RMS(Cart)= 0.00002109 RMS(Int)= 0.02994073 Iteration 89 RMS(Cart)= 0.00002103 RMS(Int)= 0.02993218 Iteration 90 RMS(Cart)= 0.00002097 RMS(Int)= 0.02992366 Iteration 91 RMS(Cart)= 0.00002091 RMS(Int)= 0.02991516 Iteration 92 RMS(Cart)= 0.00002086 RMS(Int)= 0.02990668 Iteration 93 RMS(Cart)= 0.00002080 RMS(Int)= 0.02989822 Iteration 94 RMS(Cart)= 0.00002074 RMS(Int)= 0.02988979 Iteration 95 RMS(Cart)= 0.00002068 RMS(Int)= 0.02988138 Iteration 96 RMS(Cart)= 0.00002063 RMS(Int)= 0.02987300 Iteration 97 RMS(Cart)= 0.00002057 RMS(Int)= 0.02986464 Iteration 98 RMS(Cart)= 0.00002051 RMS(Int)= 0.02985630 Iteration 99 RMS(Cart)= 0.00002046 RMS(Int)= 0.02984798 Iteration100 RMS(Cart)= 0.00002040 RMS(Int)= 0.02983969 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00794508 RMS(Int)= 0.02918413 Iteration 2 RMS(Cart)= 0.00002060 RMS(Int)= 0.02917574 Iteration 3 RMS(Cart)= 0.00002052 RMS(Int)= 0.02916738 Iteration 4 RMS(Cart)= 0.00002045 RMS(Int)= 0.02915906 Iteration 5 RMS(Cart)= 0.00002037 RMS(Int)= 0.02915076 Iteration 6 RMS(Cart)= 0.00002030 RMS(Int)= 0.02914249 Iteration 7 RMS(Cart)= 0.00002022 RMS(Int)= 0.02913426 Iteration 8 RMS(Cart)= 0.00002015 RMS(Int)= 0.02912605 Iteration 9 RMS(Cart)= 0.00002008 RMS(Int)= 0.02911787 Iteration 10 RMS(Cart)= 0.00002001 RMS(Int)= 0.02910973 Iteration 11 RMS(Cart)= 0.00001993 RMS(Int)= 0.02910161 Iteration 12 RMS(Cart)= 0.00001986 RMS(Int)= 0.02909352 Iteration 13 RMS(Cart)= 0.00001979 RMS(Int)= 0.02908546 Iteration 14 RMS(Cart)= 0.00001972 RMS(Int)= 0.02907743 Iteration 15 RMS(Cart)= 0.00001965 RMS(Int)= 0.02906943 Iteration 16 RMS(Cart)= 0.00001958 RMS(Int)= 0.02906146 Iteration 17 RMS(Cart)= 0.00001951 RMS(Int)= 0.02905351 Iteration 18 RMS(Cart)= 0.00001944 RMS(Int)= 0.02904560 Iteration 19 RMS(Cart)= 0.00001937 RMS(Int)= 0.02903771 Iteration 20 RMS(Cart)= 0.00001930 RMS(Int)= 0.02902985 Iteration 21 RMS(Cart)= 0.00001923 RMS(Int)= 0.02902202 Iteration 22 RMS(Cart)= 0.00001916 RMS(Int)= 0.02901421 Iteration 23 RMS(Cart)= 0.00001910 RMS(Int)= 0.02900644 Iteration 24 RMS(Cart)= 0.00001903 RMS(Int)= 0.02899869 Iteration 25 RMS(Cart)= 0.00001896 RMS(Int)= 0.02899097 Iteration 26 RMS(Cart)= 0.00001889 RMS(Int)= 0.02898327 Iteration 27 RMS(Cart)= 0.00001883 RMS(Int)= 0.02897561 Iteration 28 RMS(Cart)= 0.00001876 RMS(Int)= 0.02896797 Iteration 29 RMS(Cart)= 0.00001869 RMS(Int)= 0.02896035 Iteration 30 RMS(Cart)= 0.00001863 RMS(Int)= 0.02895277 Iteration 31 RMS(Cart)= 0.00001856 RMS(Int)= 0.02894521 Iteration 32 RMS(Cart)= 0.00001850 RMS(Int)= 0.02893768 Iteration 33 RMS(Cart)= 0.00001843 RMS(Int)= 0.02893017 Iteration 34 RMS(Cart)= 0.00001837 RMS(Int)= 0.02892269 Iteration 35 RMS(Cart)= 0.00001830 RMS(Int)= 0.02891524 Iteration 36 RMS(Cart)= 0.00001824 RMS(Int)= 0.02890781 Iteration 37 RMS(Cart)= 0.00001818 RMS(Int)= 0.02890041 Iteration 38 RMS(Cart)= 0.00001811 RMS(Int)= 0.02889303 Iteration 39 RMS(Cart)= 0.00001805 RMS(Int)= 0.02888568 Iteration 40 RMS(Cart)= 0.00001799 RMS(Int)= 0.02887836 Iteration 41 RMS(Cart)= 0.00001793 RMS(Int)= 0.02887106 Iteration 42 RMS(Cart)= 0.00001786 RMS(Int)= 0.02886378 Iteration 43 RMS(Cart)= 0.00001780 RMS(Int)= 0.02885653 Iteration 44 RMS(Cart)= 0.00001774 RMS(Int)= 0.02884931 Iteration 45 RMS(Cart)= 0.00001768 RMS(Int)= 0.02884211 Iteration 46 RMS(Cart)= 0.00001762 RMS(Int)= 0.02883494 Iteration 47 RMS(Cart)= 0.00001756 RMS(Int)= 0.02882779 Iteration 48 RMS(Cart)= 0.00001750 RMS(Int)= 0.02882066 Iteration 49 RMS(Cart)= 0.00001744 RMS(Int)= 0.02881356 Iteration 50 RMS(Cart)= 0.00001738 RMS(Int)= 0.02880649 Iteration 51 RMS(Cart)= 0.00001732 RMS(Int)= 0.02879944 Iteration 52 RMS(Cart)= 0.00001726 RMS(Int)= 0.02879241 Iteration 53 RMS(Cart)= 0.00001720 RMS(Int)= 0.02878541 Iteration 54 RMS(Cart)= 0.00001714 RMS(Int)= 0.02877843 Iteration 55 RMS(Cart)= 0.00001708 RMS(Int)= 0.02877147 Iteration 56 RMS(Cart)= 0.00001702 RMS(Int)= 0.02876454 Iteration 57 RMS(Cart)= 0.00001697 RMS(Int)= 0.02875763 Iteration 58 RMS(Cart)= 0.00001691 RMS(Int)= 0.02875075 Iteration 59 RMS(Cart)= 0.00001685 RMS(Int)= 0.02874389 Iteration 60 RMS(Cart)= 0.00001679 RMS(Int)= 0.02873705 Iteration 61 RMS(Cart)= 0.00001674 RMS(Int)= 0.02873024 Iteration 62 RMS(Cart)= 0.00001668 RMS(Int)= 0.02872345 Iteration 63 RMS(Cart)= 0.00001662 RMS(Int)= 0.02871668 Iteration 64 RMS(Cart)= 0.00001657 RMS(Int)= 0.02870993 Iteration 65 RMS(Cart)= 0.00001651 RMS(Int)= 0.02870321 Iteration 66 RMS(Cart)= 0.00001645 RMS(Int)= 0.02869651 Iteration 67 RMS(Cart)= 0.00001640 RMS(Int)= 0.02868983 Iteration 68 RMS(Cart)= 0.00001634 RMS(Int)= 0.02868318 Iteration 69 RMS(Cart)= 0.00001629 RMS(Int)= 0.02867655 Iteration 70 RMS(Cart)= 0.00001623 RMS(Int)= 0.02866994 Iteration 71 RMS(Cart)= 0.00001618 RMS(Int)= 0.02866335 Iteration 72 RMS(Cart)= 0.00001613 RMS(Int)= 0.02865678 Iteration 73 RMS(Cart)= 0.00001607 RMS(Int)= 0.02865024 Iteration 74 RMS(Cart)= 0.00001602 RMS(Int)= 0.02864372 Iteration 75 RMS(Cart)= 0.00001596 RMS(Int)= 0.02863722 Iteration 76 RMS(Cart)= 0.00001591 RMS(Int)= 0.02863074 Iteration 77 RMS(Cart)= 0.00001586 RMS(Int)= 0.02862428 Iteration 78 RMS(Cart)= 0.00001581 RMS(Int)= 0.02861785 Iteration 79 RMS(Cart)= 0.00001575 RMS(Int)= 0.02861143 Iteration 80 RMS(Cart)= 0.00001570 RMS(Int)= 0.02860504 Iteration 81 RMS(Cart)= 0.00001565 RMS(Int)= 0.02859867 Iteration 82 RMS(Cart)= 0.00001560 RMS(Int)= 0.02859232 Iteration 83 RMS(Cart)= 0.00001554 RMS(Int)= 0.02858599 Iteration 84 RMS(Cart)= 0.00001549 RMS(Int)= 0.02857968 Iteration 85 RMS(Cart)= 0.00001544 RMS(Int)= 0.02857340 Iteration 86 RMS(Cart)= 0.00001539 RMS(Int)= 0.02856713 Iteration 87 RMS(Cart)= 0.00001534 RMS(Int)= 0.02856088 Iteration 88 RMS(Cart)= 0.00001529 RMS(Int)= 0.02855466 Iteration 89 RMS(Cart)= 0.00001524 RMS(Int)= 0.02854845 Iteration 90 RMS(Cart)= 0.00001519 RMS(Int)= 0.02854227 Iteration 91 RMS(Cart)= 0.00001514 RMS(Int)= 0.02853611 Iteration 92 RMS(Cart)= 0.00001509 RMS(Int)= 0.02852996 Iteration 93 RMS(Cart)= 0.00001504 RMS(Int)= 0.02852384 Iteration 94 RMS(Cart)= 0.00001499 RMS(Int)= 0.02851774 Iteration 95 RMS(Cart)= 0.00001494 RMS(Int)= 0.02851165 Iteration 96 RMS(Cart)= 0.00001489 RMS(Int)= 0.02850559 Iteration 97 RMS(Cart)= 0.00001484 RMS(Int)= 0.02849955 Iteration 98 RMS(Cart)= 0.00001480 RMS(Int)= 0.02849352 Iteration 99 RMS(Cart)= 0.00001475 RMS(Int)= 0.02848752 Iteration100 RMS(Cart)= 0.00001470 RMS(Int)= 0.02848153 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.02764418 RMS(Int)= 0.01938492 Iteration 2 RMS(Cart)= 0.03460072 RMS(Int)= 0.00574231 Iteration 3 RMS(Cart)= 0.00726502 RMS(Int)= 0.00290474 Iteration 4 RMS(Cart)= 0.00558454 RMS(Int)= 0.00182001 Iteration 5 RMS(Cart)= 0.00002754 RMS(Int)= 0.00181922 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.00181922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41656 -0.00342 0.01399 0.00206 0.01564 4.43219 R2 4.24434 0.00363 -0.01088 -0.00138 -0.01199 4.23235 R3 4.29310 0.00112 -0.01096 -0.00639 -0.01607 4.27703 R4 3.52134 0.00232 -0.01100 -0.00703 -0.01663 3.50471 R5 3.65275 0.00102 0.00426 0.01132 0.01342 3.66618 R6 2.04172 -0.00153 0.00057 -0.00064 0.00006 2.04178 R7 2.66201 0.00078 -0.00110 0.00127 -0.00022 2.66178 R8 3.52157 0.00074 0.00264 0.00239 0.00455 3.52612 R9 2.04423 -0.00058 -0.00137 -0.00154 -0.00260 2.04163 R10 2.05077 -0.00349 0.00266 0.00045 0.00302 2.05379 A1 1.56145 0.00496 -0.00198 0.00946 0.01128 1.57273 A2 1.56669 0.00180 0.00468 0.00633 0.01418 1.58087 A3 2.49136 -0.00634 -0.04978 -0.06859 -0.10472 2.38664 A4 3.03008 0.00658 0.05074 0.07058 0.10706 3.13714 A5 1.83113 -0.00272 0.02492 0.02390 0.04592 1.87705 A6 1.55702 -0.00344 0.00549 0.00135 0.01068 1.56770 A7 1.58070 -0.00161 0.01219 0.00644 0.01891 1.59961 A8 1.54974 -0.00025 0.00145 0.00979 0.00989 1.55964 A9 1.98263 -0.00220 0.00734 0.00466 0.01036 1.99300 A10 2.04560 0.00157 -0.01520 -0.01190 -0.02448 2.02112 A11 2.14377 0.00111 0.00615 0.00823 0.00978 2.15355 A12 1.88715 0.00029 0.00141 -0.00058 0.00112 1.88827 A13 2.08999 -0.00072 -0.00559 -0.00645 -0.00819 2.08181 A14 1.97644 -0.00284 0.01467 0.01050 0.02322 1.99965 A15 1.92579 0.00310 -0.01811 -0.00641 -0.02376 1.90203 A16 2.07451 -0.00172 0.00957 0.00005 0.01061 2.08512 A17 2.04595 0.00249 -0.01103 0.00214 -0.01100 2.03495 A18 2.07401 -0.00086 0.00463 -0.00144 0.00383 2.07784 D1 1.04143 0.00062 0.01364 0.01473 0.02089 1.06232 D2 -1.18070 0.00086 0.01864 0.02222 0.03211 -1.14859 D3 2.95304 0.00081 0.01328 0.01612 0.02596 2.97900 D4 0.73091 0.00105 0.01828 0.02361 0.03718 0.76809 D5 -0.53560 -0.00013 -0.01771 -0.00295 -0.01823 -0.55382 D6 -2.75773 0.00011 -0.01271 0.00454 -0.00701 -2.76474 D7 -0.98840 0.00057 0.00891 -0.00512 0.00504 -0.98337 D8 1.38466 -0.00036 0.01228 -0.00338 0.00930 1.39396 D9 -2.35066 -0.00105 0.03604 0.03005 0.05982 -2.29084 D10 0.02240 -0.00198 0.03941 0.03178 0.06408 0.08648 D11 0.35548 0.00115 -0.01145 -0.00401 -0.01529 0.34019 D12 2.72855 0.00022 -0.00808 -0.00227 -0.01103 2.71751 D13 0.03686 -0.00049 -0.00123 -0.00171 -0.00237 0.03449 D14 -2.66010 -0.00007 -0.00971 -0.00312 -0.01144 -2.67154 D15 2.52689 0.00083 0.00267 0.00007 0.00266 2.52956 D16 -0.17007 0.00125 -0.00582 -0.00134 -0.00640 -0.17647 Item Value Threshold Converged? Maximum Force 0.006581 0.000450 NO RMS Force 0.002290 0.000300 NO Maximum Displacement 0.315882 0.001800 NO RMS Displacement 0.075012 0.001200 NO Predicted change in Energy=-4.747389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:54 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 -1.061847 0.413310 -0.033328 2 17 0 -1.040743 -1.817786 0.689683 3 17 0 -3.154804 0.153775 -0.787162 4 17 0 1.176732 0.352152 -0.361331 5 6 0 -0.954773 2.089274 0.753606 6 1 0 -0.036402 2.266563 1.294499 7 6 0 -1.078436 2.256145 -0.639552 8 1 0 -0.213916 2.546305 -1.218896 9 1 0 -2.069863 2.495884 -1.014746 10 17 0 -2.382184 2.560020 1.859334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.345416 0.000000 3 Cl 2.239664 3.246133 0.000000 4 Cl 2.263308 3.275738 4.356936 0.000000 5 C 1.854612 3.908528 3.310628 2.967153 0.000000 6 H 2.499842 4.249284 4.303675 2.806856 1.080464 7 C 1.940058 4.285464 2.958556 2.964520 1.408555 8 H 2.583453 4.834419 3.815681 2.735622 2.156041 9 H 2.513244 4.750990 2.591209 3.944987 2.129748 10 Cl 3.151798 4.725753 3.659358 4.740457 1.865942 6 7 8 9 10 6 H 0.000000 7 C 2.196928 0.000000 8 H 2.535137 1.080383 0.000000 9 H 3.085476 1.086819 1.867823 0.000000 10 Cl 2.430607 2.834878 3.765247 2.891712 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0832883 0.7775981 0.6064051 Leave Link 202 at Sat Feb 6 19:33:54 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1864845793 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 19:33:54 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:55 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 19:33:55 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= -3411.12140165552 Leave Link 401 at Sat Feb 6 19:33:56 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.87261319009 DIIS: error= 5.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87261319009 IErMin= 1 ErrMin= 5.86D-03 ErrMax= 5.86D-03 EMaxC= 1.00D-01 BMatC= 6.75D-03 BMatP= 6.75D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.48D-03 MaxDP=1.56D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87590588145 Delta-E= -0.003292691363 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87590588145 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 9.53D-05 BMatP= 6.75D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.380D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.375D-02 0.996D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=7.19D-03 DE=-3.29D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87483059665 Delta-E= 0.001075284797 Rises=F Damp=F DIIS: error= 7.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87590588145 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 7.38D-03 EMaxC= 1.00D-01 BMatC= 2.22D-03 BMatP= 9.53D-05 IDIUse=3 WtCom= 1.04D-01 WtEn= 8.96D-01 Coeff-Com: -0.814D-02 0.845D+00 0.163D+00 Coeff-En: 0.000D+00 0.881D+00 0.119D+00 Coeff: -0.848D-03 0.877D+00 0.124D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=4.23D-03 DE= 1.08D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87598721766 Delta-E= -0.001156621009 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87598721766 IErMin= 4 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 7.55D-05 BMatP= 9.53D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.562D-02 0.404D+00-0.347D-01 0.637D+00 Coeff-En: 0.000D+00 0.194D+00 0.000D+00 0.806D+00 Coeff: -0.556D-02 0.401D+00-0.343D-01 0.639D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.25D-05 MaxDP=1.71D-03 DE=-1.16D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87603782107 Delta-E= -0.000050603403 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87603782107 IErMin= 5 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 7.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.205D-03-0.826D-01-0.434D-01 0.253D+00 0.872D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.205D-03-0.825D-01-0.434D-01 0.253D+00 0.873D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=5.03D-04 DE=-5.06D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87604349449 Delta-E= -0.000005673421 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87604349449 IErMin= 6 ErrMin= 7.77D-05 ErrMax= 7.77D-05 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-03-0.594D-01-0.122D-01 0.349D-01 0.294D+00 0.742D+00 Coeff: 0.509D-03-0.594D-01-0.122D-01 0.349D-01 0.294D+00 0.742D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=2.63D-04 DE=-5.67D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87604456677 Delta-E= -0.000001072285 Rises=F Damp=F DIIS: error= 5.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87604456677 IErMin= 7 ErrMin= 5.30D-05 ErrMax= 5.30D-05 EMaxC= 1.00D-01 BMatC= 8.40D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.230D-02 0.101D-01-0.747D-01-0.164D+00 0.365D+00 Coeff-Com: 0.866D+00 Coeff: 0.219D-03-0.230D-02 0.101D-01-0.747D-01-0.164D+00 0.365D+00 Coeff: 0.866D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.75D-04 DE=-1.07D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87604519421 Delta-E= -0.000000627435 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87604519421 IErMin= 8 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 8.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-04 0.209D-01 0.121D-01-0.515D-01-0.182D+00-0.812D-01 Coeff-Com: 0.391D+00 0.891D+00 Coeff: -0.933D-04 0.209D-01 0.121D-01-0.515D-01-0.182D+00-0.812D-01 Coeff: 0.391D+00 0.891D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.95D-04 DE=-6.27D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87604539825 Delta-E= -0.000000204041 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87604539825 IErMin= 9 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 3.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-04 0.109D-01 0.365D-02-0.894D-02-0.557D-01-0.113D+00 Coeff-Com: 0.243D-01 0.447D+00 0.692D+00 Coeff: -0.861D-04 0.109D-01 0.365D-02-0.894D-02-0.557D-01-0.113D+00 Coeff: 0.243D-01 0.447D+00 0.692D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=6.32D-05 DE=-2.04D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87604542786 Delta-E= -0.000000029613 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87604542786 IErMin=10 ErrMin= 6.26D-06 ErrMax= 6.26D-06 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 5.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-05-0.251D-02-0.362D-02 0.144D-01 0.332D-01-0.115D-01 Coeff-Com: -0.103D+00-0.139D+00 0.219D+00 0.992D+00 Coeff: -0.339D-05-0.251D-02-0.362D-02 0.144D-01 0.332D-01-0.115D-01 Coeff: -0.103D+00-0.139D+00 0.219D+00 0.992D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=3.94D-05 DE=-2.96D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87604543663 Delta-E= -0.000000008773 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87604543663 IErMin=11 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.295D-02-0.252D-02 0.895D-02 0.247D-01 0.125D-01 Coeff-Com: -0.552D-01-0.144D+00-0.794D-04 0.516D+00 0.642D+00 Coeff: 0.102D-04-0.295D-02-0.252D-02 0.895D-02 0.247D-01 0.125D-01 Coeff: -0.552D-01-0.144D+00-0.794D-04 0.516D+00 0.642D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.95D-07 MaxDP=9.97D-06 DE=-8.77D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87604543756 Delta-E= -0.000000000925 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87604543756 IErMin=12 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 8.83D-11 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-05-0.615D-03-0.851D-04 0.388D-03 0.251D-02 0.746D-02 Coeff-Com: -0.781D-03-0.255D-01-0.468D-01-0.144D-01 0.263D+00 0.815D+00 Coeff: 0.411D-05-0.615D-03-0.851D-04 0.388D-03 0.251D-02 0.746D-02 Coeff: -0.781D-03-0.255D-01-0.468D-01-0.144D-01 0.263D+00 0.815D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=3.44D-06 DE=-9.25D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87604543774 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87604543774 IErMin=13 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 5.99D-12 BMatP= 8.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-07 0.195D-03 0.343D-03-0.119D-02-0.283D-02 0.176D-02 Coeff-Com: 0.797D-02 0.100D-01-0.218D-01-0.815D-01 0.235D-01 0.362D+00 Coeff-Com: 0.702D+00 Coeff: 0.365D-07 0.195D-03 0.343D-03-0.119D-02-0.283D-02 0.176D-02 Coeff: 0.797D-02 0.100D-01-0.218D-01-0.815D-01 0.235D-01 0.362D+00 Coeff: 0.702D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.38D-08 MaxDP=7.50D-07 DE=-1.81D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87604543775 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87604543775 IErMin=13 ErrMin= 1.95D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 5.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-06 0.135D-03 0.948D-04-0.390D-03-0.120D-02-0.189D-03 Coeff-Com: 0.274D-02 0.619D-02-0.261D-02-0.257D-01-0.231D-01 0.378D-01 Coeff-Com: 0.213D+00 0.794D+00 Coeff: -0.486D-06 0.135D-03 0.948D-04-0.390D-03-0.120D-02-0.189D-03 Coeff: 0.274D-02 0.619D-02-0.261D-02-0.257D-01-0.231D-01 0.378D-01 Coeff: 0.213D+00 0.794D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=3.39D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87604543775 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87604543775 IErMin=15 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 8.92D-14 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-06 0.468D-04 0.868D-05-0.583D-04-0.277D-03-0.303D-03 Coeff-Com: 0.444D-03 0.182D-02 0.125D-02-0.303D-02-0.144D-01-0.236D-01 Coeff-Com: 0.166D-01 0.374D+00 0.647D+00 Coeff: -0.270D-06 0.468D-04 0.868D-05-0.583D-04-0.277D-03-0.303D-03 Coeff: 0.444D-03 0.182D-02 0.125D-02-0.303D-02-0.144D-01-0.236D-01 Coeff: 0.166D-01 0.374D+00 0.647D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.43D-09 MaxDP=9.70D-08 DE=-2.73D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87604544 A.U. after 15 cycles Convg = 0.8429D-08 -V/T = 2.0037 KE= 3.398145041387D+03 PE=-1.005874492011D+04 EE= 2.287537348706D+03 Leave Link 502 at Sat Feb 6 19:34:21 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 19:34:21 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 19:34:21 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 19:34:27 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.50067887D+00 1.20244022D+00-3.78462066D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.008006844 -0.013034279 -0.005796540 2 17 0.000219010 0.005453231 0.002060897 3 17 -0.004719934 0.002715113 -0.001424972 4 17 0.001375311 0.001251672 0.000308846 5 6 0.001612273 0.005278823 0.004260030 6 1 -0.000605784 -0.001427512 -0.001528987 7 6 -0.012466368 0.000014883 0.002955322 8 1 0.001010874 -0.001916350 0.000311022 9 1 0.005850968 0.001865095 -0.002035899 10 17 -0.000283194 -0.000200676 0.000890279 ------------------------------------------------------------------- Cartesian Forces: Max 0.013034279 RMS 0.004479324 Leave Link 716 at Sat Feb 6 19:34:27 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 0.006933594 RMS 0.002713024 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 = .27130D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -6.58D-04 DEPred=-4.75D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0774D-01 Trust test= 1.39D+00 RLast= 2.03D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00487 0.02005 0.02683 0.03225 Eigenvalues --- 0.03671 0.03788 0.05758 0.06918 0.08363 Eigenvalues --- 0.10888 0.11423 0.12431 0.13399 0.15073 Eigenvalues --- 0.16354 0.22080 0.24727 0.29119 0.34104 Eigenvalues --- 0.38209 0.44878 0.47610 0.589541000.00000 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=-1.17321472D-03 EMin= 2.59431981D-03 Quartic linear search produced a step of 1.22590. New curvilinear step failed, DQL= 4.42D+00 SP=-1.98D-01. New curvilinear step failed, DQL= 4.42D+00 SP=-1.81D-01. New curvilinear step failed, DQL= 4.42D+00 SP=-1.63D-01. New curvilinear step failed, DQL= 4.42D+00 SP=-1.46D-01. New curvilinear step failed, DQL= 4.42D+00 SP=-1.29D-01. New curvilinear step failed, DQL= 4.42D+00 SP=-1.12D-01. New curvilinear step failed, DQL= 4.42D+00 SP=-9.54D-02. New curvilinear step failed, DQL= 4.42D+00 SP=-7.82D-02. New curvilinear step failed, DQL= 4.42D+00 SP=-6.09D-02. New curvilinear step failed, DQL= 4.42D+00 SP=-4.35D-02. Iteration 1 RMS(Cart)= 0.14146317 RMS(Int)= 0.67582419 Iteration 2 RMS(Cart)= 0.10306376 RMS(Int)= 0.67786343 Iteration 3 RMS(Cart)= 0.21329007 RMS(Int)= 0.63567504 Iteration 4 RMS(Cart)= 0.13349567 RMS(Int)= 0.64708953 Iteration 5 RMS(Cart)= 0.13562942 RMS(Int)= 0.65987066 Iteration 6 RMS(Cart)= 0.13991646 RMS(Int)= 0.68160855 Iteration 7 RMS(Cart)= 0.14672160 RMS(Int)= 0.71068964 Iteration 8 RMS(Cart)= 0.16635187 RMS(Int)= 0.74744115 Iteration 9 RMS(Cart)= 0.19938527 RMS(Int)= 0.79634728 Iteration 10 RMS(Cart)= 0.25174454 RMS(Int)= 0.87259846 Iteration 11 RMS(Cart)= 0.34045777 RMS(Int)= 1.04954812 Iteration 12 RMS(Cart)= 0.53172737 RMS(Int)= 1.26501036 Iteration 13 RMS(Cart)= 0.86307256 RMS(Int)= 1.82703186 Iteration 14 RMS(Cart)= 1.43411689 RMS(Int)= 3.08498454 Iteration 15 RMS(Cart)= 2.81006392 RMS(Int)= 5.85425553 Iteration 16 RMS(Cart)= 5.49923077 RMS(Int)= 11.52204521 Iteration 17 RMS(Cart)= 10.78317887 RMS(Int)= 22.93496740 Iteration 18 RMS(Cart)= 21.63113530 RMS(Int)= 45.83681099 Iteration 19 RMS(Cart)= 43.55404015 RMS(Int)= 91.68346811 Iteration 20 RMS(Cart)= 87.51042923 RMS(Int)=183.45523591 Iteration 21 RMS(Cart)=175.78606152 RMS(Int)=367.12001325 Iteration 22 RMS(Cart)=352.89816038 RMS(Int)=734.70400539 Iteration 23 RMS(Cart)=708.88240422 RMS(Int)=************ Iteration 24 RMS(Cart)=************ RMS(Int)=************ Iteration 25 RMS(Cart)=************ RMS(Int)=************ Iteration 26 RMS(Cart)=************ RMS(Int)=************ Iteration 27 RMS(Cart)=************ RMS(Int)=************ Iteration 28 RMS(Cart)=************ RMS(Int)=************ Iteration 29 RMS(Cart)=************ RMS(Int)=************ Iteration 30 RMS(Cart)=************ RMS(Int)=************ Iteration 31 RMS(Cart)=************ RMS(Int)=************ Iteration 32 RMS(Cart)=************ RMS(Int)=************ Iteration 33 RMS(Cart)=************ RMS(Int)=************ Iteration 34 RMS(Cart)=************ RMS(Int)=************ Iteration 35 RMS(Cart)=************ RMS(Int)=************ Iteration 36 RMS(Cart)=************ RMS(Int)=************ Iteration 37 RMS(Cart)=************ RMS(Int)=************ Iteration 38 RMS(Cart)=************ RMS(Int)=************ Iteration 39 RMS(Cart)=************ RMS(Int)=************ Iteration 40 RMS(Cart)=************ RMS(Int)=************ Iteration 41 RMS(Cart)=************ RMS(Int)=************ Iteration 42 RMS(Cart)=************ RMS(Int)=************ Iteration 43 RMS(Cart)=************ RMS(Int)=************ Iteration 44 RMS(Cart)=************ RMS(Int)=************ Iteration 45 RMS(Cart)=************ RMS(Int)=************ Iteration 46 RMS(Cart)=************ RMS(Int)=************ Iteration 47 RMS(Cart)=************ RMS(Int)=************ Iteration 48 RMS(Cart)=************ RMS(Int)=************ Iteration 49 RMS(Cart)=************ RMS(Int)=************ Iteration 50 RMS(Cart)=************ RMS(Int)=************ Iteration 51 RMS(Cart)=************ RMS(Int)=************ Iteration 52 RMS(Cart)=************ RMS(Int)=************ Iteration 53 RMS(Cart)=************ RMS(Int)=************ Iteration 54 RMS(Cart)=************ RMS(Int)=************ Iteration 55 RMS(Cart)=************ RMS(Int)=************ Iteration 56 RMS(Cart)=************ RMS(Int)=************ Iteration 57 RMS(Cart)=************ RMS(Int)=************ Iteration 58 RMS(Cart)=************ RMS(Int)=************ Iteration 59 RMS(Cart)=************ RMS(Int)=************ Iteration 60 RMS(Cart)=************ RMS(Int)=************ Iteration 61 RMS(Cart)=************ RMS(Int)=************ Iteration 62 RMS(Cart)=************ RMS(Int)=************ Iteration 63 RMS(Cart)=************ RMS(Int)=************ Iteration 64 RMS(Cart)=************ RMS(Int)=************ Iteration 65 RMS(Cart)=************ RMS(Int)=************ Iteration 66 RMS(Cart)=************ RMS(Int)=************ Iteration 67 RMS(Cart)=************ RMS(Int)=************ Iteration 68 RMS(Cart)=************ RMS(Int)=************ Iteration 69 RMS(Cart)=************ RMS(Int)=************ Iteration 70 RMS(Cart)=************ RMS(Int)=************ Iteration 71 RMS(Cart)=************ RMS(Int)=************ Iteration 72 RMS(Cart)=************ RMS(Int)=************ Iteration 73 RMS(Cart)=************ RMS(Int)=************ Iteration 74 RMS(Cart)=************ RMS(Int)=************ Iteration 75 RMS(Cart)=************ RMS(Int)=************ Iteration 76 RMS(Cart)=************ RMS(Int)=************ Iteration 77 RMS(Cart)=************ RMS(Int)=************ Iteration 78 RMS(Cart)=************ RMS(Int)=************ Iteration 79 RMS(Cart)=************ RMS(Int)=************ Iteration 80 RMS(Cart)=************ RMS(Int)=************ Iteration 81 RMS(Cart)=************ RMS(Int)=************ Iteration 82 RMS(Cart)=************ RMS(Int)=************ Iteration 83 RMS(Cart)=************ RMS(Int)=************ Iteration 84 RMS(Cart)=************ RMS(Int)=************ Iteration 85 RMS(Cart)=************ RMS(Int)=************ Iteration 86 RMS(Cart)=************ RMS(Int)=************ Iteration 87 RMS(Cart)=************ RMS(Int)=************ Iteration 88 RMS(Cart)=************ RMS(Int)=************ Iteration 89 RMS(Cart)=************ RMS(Int)=************ Iteration 90 RMS(Cart)=************ RMS(Int)=************ Iteration 91 RMS(Cart)=************ RMS(Int)=************ Iteration 92 RMS(Cart)=************ RMS(Int)=************ Iteration 93 RMS(Cart)=************ RMS(Int)=************ Iteration 94 RMS(Cart)=************ RMS(Int)=************ Iteration 95 RMS(Cart)=************ RMS(Int)=************ Iteration 96 RMS(Cart)=************ RMS(Int)=************ Iteration 97 RMS(Cart)=************ RMS(Int)=************ Iteration 98 RMS(Cart)=************ RMS(Int)=************ Iteration 99 RMS(Cart)=************ RMS(Int)=************ Iteration100 RMS(Cart)=************ RMS(Int)=************ Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43219 -0.00455 0.01917 -0.00615 0.08186 4.51405 R2 4.23235 0.00458 -0.01470 -0.00303 -0.00664 4.22571 R3 4.27703 0.00128 -0.01970 -0.00550 -0.02220 4.25484 R4 3.50471 0.00366 -0.02039 0.01007 -0.00574 3.49897 R5 3.66618 0.00021 0.01646 -0.00738 0.01363 3.67981 R6 2.04178 -0.00152 0.00007 -0.00075 0.00018 2.04196 R7 2.66178 0.00080 -0.00027 -0.00142 0.00316 2.66495 R8 3.52612 0.00069 0.00558 0.00142 0.01415 3.54027 R9 2.04163 0.00013 -0.00319 -0.00084 -0.00077 2.04085 R10 2.05379 -0.00423 0.00370 0.00027 0.00601 2.05980 A1 1.57273 0.00552 0.01383 0.01724 0.04660 1.61932 A2 1.58087 0.00242 0.01738 0.00922 0.03331 1.61417 A3 2.38664 -0.00667 -0.12838 -0.09301 -0.21916 2.16748 A4 3.13714 0.00693 0.13125 0.09522 -0.21491 2.92223 A5 1.87705 -0.00332 0.05629 0.02345 0.08274 1.95979 A6 1.56770 -0.00370 0.01310 0.00758 0.02672 1.59442 A7 1.59961 -0.00222 0.02318 -0.00046 0.02409 1.62370 A8 1.55964 -0.00072 0.01213 0.01400 0.02795 1.58759 A9 1.99300 -0.00276 0.01270 0.00091 0.01364 2.00663 A10 2.02112 0.00271 -0.03000 -0.01621 -0.04476 1.97636 A11 2.15355 0.00103 0.01199 0.01106 0.02165 2.17519 A12 1.88827 0.00005 0.00137 0.00636 0.00504 1.89331 A13 2.08181 -0.00024 -0.01003 -0.00491 -0.01196 2.06985 A14 1.99965 -0.00411 0.02846 0.00515 0.03306 2.03272 A15 1.90203 0.00425 -0.02913 -0.00752 -0.03548 1.86654 A16 2.08512 -0.00220 0.01301 -0.00206 0.01342 2.09854 A17 2.03495 0.00301 -0.01348 0.00453 -0.01090 2.02405 A18 2.07784 -0.00106 0.00470 -0.00291 0.00088 2.07872 D1 1.06232 0.00082 0.02561 0.01645 0.03383 1.09615 D2 -1.14859 0.00083 0.03937 0.02134 0.05465 -1.09394 D3 2.97900 0.00087 0.03182 0.00678 0.03678 3.01578 D4 0.76809 0.00088 0.04558 0.01167 0.05760 0.82569 D5 -0.55382 0.00016 -0.02235 0.01063 -0.00941 -0.56323 D6 -2.76474 0.00017 -0.00859 0.01552 0.01142 -2.75332 D7 -0.98337 0.00061 0.00617 0.03403 -3.11309 2.18673 D8 1.39396 -0.00061 0.01140 0.02710 -3.11632 -1.72236 D9 -2.29084 -0.00153 0.07333 0.02544 0.10039 -2.19045 D10 0.08648 -0.00275 0.07856 0.01852 0.09715 0.18364 D11 0.34019 0.00162 -0.01875 0.01334 -0.00246 0.33772 D12 2.71751 0.00040 -0.01352 0.00642 -0.00570 2.71181 D13 0.03449 -0.00056 -0.00291 -0.01365 -0.01441 0.02008 D14 -2.67154 0.00026 -0.01402 -0.01189 -0.02269 -2.69423 D15 2.52956 0.00096 0.00326 0.01106 0.01426 2.54382 D16 -0.17647 0.00178 -0.00785 0.01282 0.00598 -0.17050 Item Value Threshold Converged? Maximum Force 0.006934 0.000450 NO RMS Force 0.002713 0.000300 NO Maximum Displacement 0.596592 0.001800 NO RMS Displacement 0.141463 0.001200 NO Predicted change in Energy=-5.233999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:27 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 -1.065220 0.426122 -0.111740 2 17 0 -1.099187 -1.685021 1.005385 3 17 0 -3.091866 0.110173 -1.002389 4 17 0 1.150606 0.300280 -0.490962 5 6 0 -0.924265 2.057963 0.751714 6 1 0 -0.005870 2.205232 1.301691 7 6 0 -1.080205 2.303604 -0.628173 8 1 0 -0.242975 2.647413 -1.217398 9 1 0 -2.092469 2.533568 -0.960643 10 17 0 -2.364785 2.416308 1.894622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.388734 0.000000 3 Cl 2.236151 3.350321 0.000000 4 Cl 2.251562 3.352916 4.277413 0.000000 5 C 1.851573 3.755646 3.401360 2.989779 0.000000 6 H 2.507039 4.051816 4.384224 2.860049 1.080561 7 C 1.947271 4.310221 2.999659 3.001441 1.410229 8 H 2.613943 4.944072 3.820993 2.824678 2.165412 9 H 2.493432 4.759031 2.621713 3.965565 2.126751 10 Cl 3.110498 4.383308 3.773537 4.746215 1.873432 6 7 8 9 10 6 H 0.000000 7 C 2.210938 0.000000 8 H 2.568570 1.079974 0.000000 9 H 3.095134 1.090000 1.870698 0.000000 10 Cl 2.441434 2.833257 3.773613 2.870618 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0128764 0.7717455 0.6505016 Leave Link 202 at Sat Feb 6 19:34:27 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.3669343777 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 19:34:27 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:27 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 19:34:27 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= -3411.12570976235 Leave Link 401 at Sat Feb 6 19:34:29 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.86447814445 DIIS: error= 1.35D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.86447814445 IErMin= 1 ErrMin= 1.35D-02 ErrMax= 1.35D-02 EMaxC= 1.00D-01 BMatC= 2.66D-02 BMatP= 2.66D-02 IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.61D-02 MaxDP=1.63D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3408.80846183893 Delta-E= 2.056016305523 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.95D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3410.86447814445 IErMin= 1 ErrMin= 1.35D-02 ErrMax= 2.95D-01 EMaxC= 1.00D+00 BMatC= 3.66D+00 BMatP= 2.66D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D+00 0.607D-02 Coeff: 0.994D+00 0.607D-02 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.64D-03 MaxDP=2.81D-02 DE= 2.06D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87350135574 Delta-E= -2.065039516815 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3410.87350135574 IErMin= 3 ErrMin= 1.13D-02 ErrMax= 1.13D-02 EMaxC= 1.00D+00 BMatC= 5.39D-03 BMatP= 2.66D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-01 0.318D-01 0.936D+00 Coeff: 0.326D-01 0.318D-01 0.936D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=9.23D-04 MaxDP=1.23D-02 DE=-2.07D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87570305039 Delta-E= -0.002201694645 Rises=F Damp=F DIIS: error= 7.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87570305039 IErMin= 4 ErrMin= 7.64D-03 ErrMax= 7.64D-03 EMaxC= 1.00D+00 BMatC= 2.12D-03 BMatP= 5.39D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.109D-02 0.400D+00 0.602D+00 Coeff: -0.387D-02 0.109D-02 0.400D+00 0.602D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.64D-04 MaxDP=3.95D-03 DE=-2.20D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87676557145 Delta-E= -0.001062521068 Rises=F Damp=F DIIS: error= 7.72D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87676557145 IErMin= 5 ErrMin= 7.72D-04 ErrMax= 7.72D-04 EMaxC= 1.00D+00 BMatC= 1.01D-04 BMatP= 2.12D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02-0.104D-02 0.218D+00 0.344D+00 0.442D+00 Coeff: -0.303D-02-0.104D-02 0.218D+00 0.344D+00 0.442D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.66D-03 DE=-1.06D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87686372692 Delta-E= -0.000098155461 Rises=F Damp=F DIIS: error= 7.55D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87686372692 IErMin= 6 ErrMin= 7.55D-04 ErrMax= 7.55D-04 EMaxC= 1.00D+00 BMatC= 2.32D-05 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-03-0.220D-03 0.126D-01-0.786D-01 0.581D-01 0.101D+01 Coeff: -0.429D-03-0.220D-03 0.126D-01-0.786D-01 0.581D-01 0.101D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.48D-05 MaxDP=8.20D-04 DE=-9.82D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87688677709 Delta-E= -0.000023050178 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87688677709 IErMin= 7 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D+00 BMatC= 3.08D-06 BMatP= 2.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03 0.867D-04-0.379D-01-0.105D+00-0.491D-01 0.612D+00 Coeff-Com: 0.580D+00 Coeff: 0.300D-03 0.867D-04-0.379D-01-0.105D+00-0.491D-01 0.612D+00 Coeff: 0.580D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=4.72D-04 DE=-2.31D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87689289087 Delta-E= -0.000006113778 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87689289087 IErMin= 8 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D+00 BMatC= 8.20D-07 BMatP= 3.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03 0.882D-04-0.209D-01-0.127D-01-0.321D-01-0.114D-01 Coeff-Com: 0.182D+00 0.895D+00 Coeff: 0.257D-03 0.882D-04-0.209D-01-0.127D-01-0.321D-01-0.114D-01 Coeff: 0.182D+00 0.895D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=4.51D-04 DE=-6.11D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87689549330 Delta-E= -0.000002602429 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87689549330 IErMin= 9 ErrMin= 5.92D-05 ErrMax= 5.92D-05 EMaxC= 1.00D+00 BMatC= 1.73D-07 BMatP= 8.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-04-0.119D-04 0.112D-01 0.349D-01 0.750D-02-0.261D+00 Coeff-Com: -0.156D+00 0.206D+00 0.116D+01 Coeff: -0.422D-04-0.119D-04 0.112D-01 0.349D-01 0.750D-02-0.261D+00 Coeff: -0.156D+00 0.206D+00 0.116D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=4.52D-04 DE=-2.60D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87689662055 Delta-E= -0.000001127252 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87689662055 IErMin=10 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D+00 BMatC= 4.08D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-04-0.186D-04 0.791D-02 0.125D-01 0.676D-02-0.906D-01 Coeff-Com: -0.775D-01-0.814D-01 0.446D+00 0.776D+00 Coeff: -0.593D-04-0.186D-04 0.791D-02 0.125D-01 0.676D-02-0.906D-01 Coeff: -0.775D-01-0.814D-01 0.446D+00 0.776D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.29D-06 MaxDP=1.27D-04 DE=-1.13D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87689675744 Delta-E= -0.000000136884 Rises=F Damp=F DIIS: error= 9.56D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87689675744 IErMin=11 ErrMin= 9.56D-06 ErrMax= 9.56D-06 EMaxC= 1.00D+00 BMatC= 7.55D-09 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-04-0.467D-05 0.491D-03-0.283D-02 0.171D-02 0.325D-01 Coeff-Com: 0.648D-02-0.958D-01-0.148D+00 0.322D+00 0.884D+00 Coeff: -0.203D-04-0.467D-05 0.491D-03-0.283D-02 0.171D-02 0.325D-01 Coeff: 0.648D-02-0.958D-01-0.148D+00 0.322D+00 0.884D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.85D-06 MaxDP=7.21D-05 DE=-1.37D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87689679069 Delta-E= -0.000000033255 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87689679069 IErMin=12 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D+00 BMatC= 1.94D-09 BMatP= 7.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-05 0.131D-05-0.146D-02-0.350D-02-0.500D-03 0.346D-01 Coeff-Com: 0.192D-01-0.272D-01-0.165D+00-0.961D-02 0.389D+00 0.764D+00 Coeff: 0.220D-05 0.131D-05-0.146D-02-0.350D-02-0.500D-03 0.346D-01 Coeff: 0.192D-01-0.272D-01-0.165D+00-0.961D-02 0.389D+00 0.764D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.17D-05 DE=-3.33D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87689679493 Delta-E= -0.000000004242 Rises=F Damp=F DIIS: error= 9.57D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87689679493 IErMin=13 ErrMin= 9.57D-07 ErrMax= 9.57D-07 EMaxC= 1.00D+00 BMatC= 1.95D-10 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-05 0.146D-05-0.820D-03-0.154D-02-0.583D-03 0.133D-01 Coeff-Com: 0.925D-02-0.269D-02-0.605D-01-0.422D-01 0.625D-01 0.390D+00 Coeff-Com: 0.634D+00 Coeff: 0.385D-05 0.146D-05-0.820D-03-0.154D-02-0.583D-03 0.133D-01 Coeff: 0.925D-02-0.269D-02-0.605D-01-0.422D-01 0.625D-01 0.390D+00 Coeff: 0.634D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=4.88D-06 DE=-4.24D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87689679537 Delta-E= -0.000000000436 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87689679537 IErMin=14 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D+00 BMatC= 2.11D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-06 0.103D-06 0.865D-05 0.197D-03-0.850D-04-0.247D-02 Coeff-Com: -0.559D-03 0.498D-02 0.129D-01-0.161D-01-0.670D-01 0.991D-02 Coeff-Com: 0.251D+00 0.808D+00 Coeff: 0.468D-06 0.103D-06 0.865D-05 0.197D-03-0.850D-04-0.247D-02 Coeff: -0.559D-03 0.498D-02 0.129D-01-0.161D-01-0.670D-01 0.991D-02 Coeff: 0.251D+00 0.808D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=2.42D-06 DE=-4.36D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87689679545 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87689679545 IErMin=15 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D+00 BMatC= 2.51D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-06-0.116D-06 0.961D-04 0.215D-03 0.495D-04-0.208D-02 Coeff-Com: -0.131D-02 0.151D-02 0.108D-01-0.443D-03-0.257D-01-0.416D-01 Coeff-Com: -0.159D-01 0.244D+00 0.830D+00 Coeff: -0.193D-06-0.116D-06 0.961D-04 0.215D-03 0.495D-04-0.208D-02 Coeff: -0.131D-02 0.151D-02 0.108D-01-0.443D-03-0.257D-01-0.416D-01 Coeff: -0.159D-01 0.244D+00 0.830D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.29D-08 MaxDP=1.08D-06 DE=-7.73D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.87689679545 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.87689679545 IErMin=16 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D+00 BMatC= 9.18D-13 BMatP= 2.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-06-0.601D-07 0.434D-04 0.728D-04 0.508D-04-0.407D-03 Coeff-Com: -0.474D-03-0.345D-03 0.185D-02 0.275D-02 0.442D-02-0.193D-01 Coeff-Com: -0.645D-01-0.655D-01 0.348D+00 0.794D+00 Coeff: -0.307D-06-0.601D-07 0.434D-04 0.728D-04 0.508D-04-0.407D-03 Coeff: -0.474D-03-0.345D-03 0.185D-02 0.275D-02 0.442D-02-0.193D-01 Coeff: -0.645D-01-0.655D-01 0.348D+00 0.794D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=6.65D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.87689679546 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.87689679546 IErMin=17 ErrMin= 8.94D-08 ErrMax= 8.94D-08 EMaxC= 1.00D+00 BMatC= 3.02D-13 BMatP= 9.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-07 0.694D-08-0.159D-04-0.457D-04-0.144D-04 0.427D-03 Coeff-Com: 0.320D-03-0.450D-03-0.222D-02 0.110D-03 0.572D-02 0.863D-02 Coeff-Com: 0.223D-02-0.603D-01-0.187D+00 0.125D+00 0.111D+01 Coeff: 0.280D-07 0.694D-08-0.159D-04-0.457D-04-0.144D-04 0.427D-03 Coeff: 0.320D-03-0.450D-03-0.222D-02 0.110D-03 0.572D-02 0.863D-02 Coeff: 0.223D-02-0.603D-01-0.187D+00 0.125D+00 0.111D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=5.47D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.87689679545 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -3410.87689679546 IErMin=18 ErrMin= 4.39D-08 ErrMax= 4.39D-08 EMaxC= 1.00D+00 BMatC= 2.89D-14 BMatP= 3.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-07 0.645D-08-0.768D-05-0.634D-05-0.757D-05 0.233D-04 Coeff-Com: 0.640D-04 0.138D-03-0.153D-03-0.522D-03-0.186D-02 0.419D-02 Coeff-Com: 0.144D-01 0.240D-01-0.519D-01-0.207D+00-0.212D+00 0.143D+01 Coeff: 0.450D-07 0.645D-08-0.768D-05-0.634D-05-0.757D-05 0.233D-04 Coeff: 0.640D-04 0.138D-03-0.153D-03-0.522D-03-0.186D-02 0.419D-02 Coeff: 0.144D-01 0.240D-01-0.519D-01-0.207D+00-0.212D+00 0.143D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=3.50D-07 DE= 1.64D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.87689679544 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -3410.87689679546 IErMin=19 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D+00 BMatC= 3.13D-15 BMatP= 2.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.24D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.26D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.27D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.61D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.509D-06-0.157D-04-0.174D-04 0.249D-04 0.187D-03-0.482D-04 Coeff-Com: -0.373D-03-0.135D-02-0.385D-03 0.534D-02 0.288D-01-0.206D-01 Coeff-Com: -0.162D+00-0.683D-01 0.122D+01 Coeff: -0.509D-06-0.157D-04-0.174D-04 0.249D-04 0.187D-03-0.482D-04 Coeff: -0.373D-03-0.135D-02-0.385D-03 0.534D-02 0.288D-01-0.206D-01 Coeff: -0.162D+00-0.683D-01 0.122D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=1.22D-07 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87689680 A.U. after 19 cycles Convg = 0.7923D-08 -V/T = 2.0038 KE= 3.398062966022D+03 PE=-1.005488579996D+04 EE= 2.285579002760D+03 Leave Link 502 at Sat Feb 6 19:35:00 2010, MaxMem= 33554432 cpu: 30.7 (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 19:35:00 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 19:35:00 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 19:35:06 2010, MaxMem= 33554432 cpu: 5.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.53856437D+00 1.29025351D+00-4.49290259D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.009585939 -0.014733484 -0.001834480 2 17 -0.000463065 0.010490687 -0.002609154 3 17 -0.004243795 0.002123108 -0.000962467 4 17 0.001023513 0.001604558 0.000336109 5 6 -0.000381734 0.004517991 0.005424246 6 1 -0.000533140 -0.000731583 -0.002114698 7 6 -0.015785280 -0.004235684 0.003934230 8 1 0.001607814 -0.002193768 0.000461591 9 1 0.007755390 0.003240502 -0.002236883 10 17 0.001434360 -0.000082326 -0.000398494 ------------------------------------------------------------------- Cartesian Forces: Max 0.015785280 RMS 0.005415832 Leave Link 716 at Sat Feb 6 19:35:06 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 0.010485553 RMS 0.003135128 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 = .31351D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.51D-04 DEPred=-5.23D-02 R= 1.63D-02 Trust test= 1.63D-02 RLast= 4.42D+00 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Eigenvalues --- -1.14906 0.00347 0.02388 0.02689 0.03145 Eigenvalues --- 0.03550 0.03622 0.05573 0.06943 0.08017 Eigenvalues --- 0.10623 0.11520 0.12971 0.14672 0.16255 Eigenvalues --- 0.16687 0.18774 0.24542 0.26960 0.31207 Eigenvalues --- 0.37677 0.44193 0.47571 0.533001000.00000 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 -1.15D+00 should be greater than 0.000000 Eigenvector: R1 A4 A3 R7 R5 1 0.58067 0.44313 0.38743 0.23279 0.19526 R8 A10 A15 D1 D4 1 0.18348 -0.14022 -0.13384 -0.13343 0.13186 RFO step: Lambda=-1.14924353D+00 EMin=-1.14906136D+00 Skip linear search -- no minimum in search direction. Maximum step size ( 0.714) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.11537055 RMS(Int)= 0.04357585 Iteration 2 RMS(Cart)= 0.05585920 RMS(Int)= 0.01022526 Iteration 3 RMS(Cart)= 0.00929720 RMS(Int)= 0.00213730 Iteration 4 RMS(Cart)= 0.00001537 RMS(Int)= 0.00213728 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00213728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51405 -0.01049 0.00000 -0.41525 -0.41525 4.09880 R2 4.22571 0.00393 0.00000 -0.06424 -0.06424 4.16147 R3 4.25484 0.00086 0.00000 -0.03053 -0.03053 4.22431 R4 3.49897 0.00347 0.00000 0.01863 0.01616 3.51513 R5 3.67981 -0.00251 0.00000 -0.13903 -0.13724 3.54257 R6 2.04196 -0.00163 0.00000 -0.00505 -0.00505 2.03692 R7 2.66495 0.00007 0.00000 -0.16477 -0.16384 2.50110 R8 3.54027 -0.00136 0.00000 -0.13045 -0.13045 3.40982 R9 2.04085 0.00030 0.00000 0.00578 0.00578 2.04664 R10 2.05980 -0.00584 0.00000 -0.08082 -0.08082 1.97898 A1 1.61932 0.00404 0.00000 0.01333 0.00674 1.62607 A2 1.61417 0.00273 0.00000 0.09050 0.08730 1.70148 A3 2.16748 -0.00471 0.00000 -0.27601 -0.27697 1.89051 A4 2.92223 -0.00484 0.00000 -0.31554 -0.31834 2.60389 A5 1.95979 -0.00329 0.00000 0.03563 0.03668 1.99647 A6 1.59442 -0.00314 0.00000 0.08157 0.07912 1.67354 A7 1.62370 -0.00295 0.00000 -0.02743 -0.02974 1.59396 A8 1.58759 -0.00165 0.00000 -0.00620 -0.00719 1.58040 A9 2.00663 -0.00316 0.00000 -0.02922 -0.03013 1.97651 A10 1.97636 0.00447 0.00000 0.10099 0.10193 2.07829 A11 2.17519 0.00047 0.00000 -0.00843 -0.00796 2.16724 A12 1.89331 -0.00028 0.00000 -0.01043 -0.01135 1.88195 A13 2.06985 0.00044 0.00000 -0.00272 -0.00266 2.06718 A14 2.03272 -0.00546 0.00000 -0.08957 -0.09056 1.94215 A15 1.86654 0.00584 0.00000 0.09727 0.09544 1.96198 A16 2.09854 -0.00279 0.00000 -0.05629 -0.05737 2.04117 A17 2.02405 0.00361 0.00000 0.04304 0.03780 2.06185 A18 2.07872 -0.00137 0.00000 -0.01347 -0.01119 2.06754 D1 1.09615 0.00134 0.00000 0.09489 0.09234 1.18849 D2 -1.09394 0.00053 0.00000 0.04591 0.04273 -1.05121 D3 3.01578 0.00087 0.00000 -0.04412 -0.04083 2.97495 D4 0.82569 0.00005 0.00000 -0.09310 -0.09043 0.73526 D5 -0.56323 0.00059 0.00000 0.03517 0.03544 -0.52779 D6 -2.75332 -0.00022 0.00000 -0.01381 -0.01417 -2.76749 D7 2.18673 0.00075 0.00000 0.01045 0.01294 2.19968 D8 -1.72236 -0.00044 0.00000 0.00559 0.00460 -1.71777 D9 -2.19045 -0.00222 0.00000 -0.03757 -0.03708 -2.22753 D10 0.18364 -0.00342 0.00000 -0.04243 -0.04542 0.13822 D11 0.33772 0.00170 0.00000 0.01698 0.01720 0.35492 D12 2.71181 0.00050 0.00000 0.01212 0.00885 2.72066 D13 0.02008 -0.00051 0.00000 0.00263 0.00104 0.02111 D14 -2.69423 0.00111 0.00000 0.07085 0.07260 -2.62164 D15 2.54382 0.00062 0.00000 -0.04246 -0.04344 2.50038 D16 -0.17050 0.00224 0.00000 0.02576 0.02812 -0.14237 Item Value Threshold Converged? Maximum Force 0.010486 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.774779 0.001800 NO RMS Displacement 0.162433 0.001200 NO Predicted change in Energy=-3.061834D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:06 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 -1.064930 0.397250 -0.259897 2 17 0 -1.161478 -1.275026 1.118033 3 17 0 -3.061888 -0.014976 -1.091591 4 17 0 1.147391 0.383533 -0.580055 5 6 0 -0.955145 1.966791 0.732349 6 1 0 -0.023200 2.069617 1.264093 7 6 0 -1.113782 2.248501 -0.551084 8 1 0 -0.237619 2.584552 -1.091800 9 1 0 -2.054824 2.577562 -0.871795 10 17 0 -2.290762 2.377839 1.873854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.168991 0.000000 3 Cl 2.202155 3.175173 0.000000 4 Cl 2.235409 3.311373 4.258933 0.000000 5 C 1.860124 3.271193 3.419432 2.941049 0.000000 6 H 2.490895 3.536050 4.373603 2.759356 1.077891 7 C 1.874648 3.899163 3.034896 2.931185 1.323528 8 H 2.482095 4.542380 3.838494 2.650400 2.055235 9 H 2.471451 4.427180 2.789936 3.892693 2.038532 10 Cl 3.158843 3.897431 3.887680 4.671169 1.804402 6 7 8 9 10 6 H 0.000000 7 C 2.125143 0.000000 8 H 2.421026 1.083035 0.000000 9 H 2.991241 1.047234 1.830488 0.000000 10 Cl 2.368258 2.698580 3.612925 2.762995 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0318458 0.8326783 0.7009005 Leave Link 202 at Sat Feb 6 19:35:06 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.5110085210 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 19:35:06 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 83146 NUsed= 87685 NTot= 87717 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:06 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 19:35:06 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= -3411.09989232341 Leave Link 401 at Sat Feb 6 19:35:08 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. 87582 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553414. IEnd= 140083 IEndB= 140083 NGot= 33554432 MDV= 17954697 LenX= 17954697 LenY= 17943231 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= -3410.83395303021 DIIS: error= 2.32D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.83395303021 IErMin= 1 ErrMin= 2.32D-02 ErrMax= 2.32D-02 EMaxC= 1.00D-01 BMatC= 7.04D-02 BMatP= 7.04D-02 IDIUse=3 WtCom= 7.68D-01 WtEn= 2.32D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.73D-02 MaxDP=3.47D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3409.19652191345 Delta-E= 1.637431116757 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.72D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3410.83395303021 IErMin= 1 ErrMin= 2.32D-02 ErrMax= 2.72D-01 EMaxC= 1.00D+00 BMatC= 2.96D+00 BMatP= 7.04D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D+00 0.430D-01 Coeff: 0.957D+00 0.430D-01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.34D-03 MaxDP=6.22D-02 DE= 1.64D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.82774447086 Delta-E= -1.631222557406 Rises=F Damp=F DIIS: error= 3.97D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -3410.83395303021 IErMin= 1 ErrMin= 2.32D-02 ErrMax= 3.97D-02 EMaxC= 1.00D+00 BMatC= 6.10D-02 BMatP= 7.04D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D+00 0.992D-01 0.746D+00 Coeff: 0.154D+00 0.992D-01 0.746D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.02D-03 MaxDP=4.18D-02 DE=-1.63D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.85064882823 Delta-E= -0.022904357375 Rises=F Damp=F DIIS: error= 2.02D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.85064882823 IErMin= 4 ErrMin= 2.02D-02 ErrMax= 2.02D-02 EMaxC= 1.00D+00 BMatC= 1.72D-02 BMatP= 6.10D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03 0.226D-01 0.419D+00 0.559D+00 Coeff: -0.252D-03 0.226D-01 0.419D+00 0.559D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.49D-03 MaxDP=3.19D-02 DE=-2.29D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.86116884908 Delta-E= -0.010520020843 Rises=F Damp=F DIIS: error= 2.68D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.86116884908 IErMin= 5 ErrMin= 2.68D-03 ErrMax= 2.68D-03 EMaxC= 1.00D+00 BMatC= 1.28D-03 BMatP= 1.72D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02-0.391D-02 0.149D+00 0.304D+00 0.553D+00 Coeff: -0.211D-02-0.391D-02 0.149D+00 0.304D+00 0.553D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.54D-04 MaxDP=1.19D-02 DE=-1.05D-02 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.86245970941 Delta-E= -0.001290860331 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.86245970941 IErMin= 6 ErrMin= 1.61D-03 ErrMax= 1.61D-03 EMaxC= 1.00D+00 BMatC= 1.14D-04 BMatP= 1.28D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02-0.238D-02 0.726D-01 0.109D+00 0.220D+00 0.602D+00 Coeff: -0.102D-02-0.238D-02 0.726D-01 0.109D+00 0.220D+00 0.602D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=9.32D-05 MaxDP=1.33D-03 DE=-1.29D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.86253912357 Delta-E= -0.000079414160 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.86253912357 IErMin= 7 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D+00 BMatC= 1.16D-05 BMatP= 1.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.741D-04-0.174D-02-0.394D-01-0.635D-01 0.233D+00 Coeff-Com: 0.871D+00 Coeff: -0.106D-03 0.741D-04-0.174D-02-0.394D-01-0.635D-01 0.233D+00 Coeff: 0.871D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=1.11D-03 DE=-7.94D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.86255602574 Delta-E= -0.000016902171 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.86255602574 IErMin= 8 ErrMin= 1.86D-04 ErrMax= 1.86D-04 EMaxC= 1.00D+00 BMatC= 2.30D-06 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-04 0.266D-03-0.981D-02-0.211D-01-0.372D-01 0.250D-01 Coeff-Com: 0.291D+00 0.752D+00 Coeff: 0.314D-04 0.266D-03-0.981D-02-0.211D-01-0.372D-01 0.250D-01 Coeff: 0.291D+00 0.752D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=6.17D-04 DE=-1.69D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.86256099187 Delta-E= -0.000004966136 Rises=F Damp=F DIIS: error= 9.66D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.86256099187 IErMin= 9 ErrMin= 9.66D-05 ErrMax= 9.66D-05 EMaxC= 1.00D+00 BMatC= 2.85D-07 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-04 0.967D-04-0.413D-02 0.741D-02 0.112D-01-0.843D-01 Coeff-Com: -0.247D+00 0.256D+00 0.106D+01 Coeff: 0.580D-04 0.967D-04-0.413D-02 0.741D-02 0.112D-01-0.843D-01 Coeff: -0.247D+00 0.256D+00 0.106D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=7.66D-04 DE=-4.97D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.86256358275 Delta-E= -0.000002590879 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.86256358275 IErMin=10 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D+00 BMatC= 1.28D-07 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.285D-04 0.129D-02 0.809D-02 0.135D-01-0.467D-01 Coeff-Com: -0.181D+00-0.107D+00 0.459D+00 0.853D+00 Coeff: 0.135D-04-0.285D-04 0.129D-02 0.809D-02 0.135D-01-0.467D-01 Coeff: -0.181D+00-0.107D+00 0.459D+00 0.853D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=4.06D-04 DE=-2.59D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.86256423849 Delta-E= -0.000000655735 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.86256423849 IErMin=11 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D+00 BMatC= 1.06D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-04-0.340D-04 0.157D-02 0.115D-02 0.219D-02 0.559D-02 Coeff-Com: 0.223D-02-0.103D+00-0.109D+00 0.266D+00 0.933D+00 Coeff: -0.138D-04-0.340D-04 0.157D-02 0.115D-02 0.219D-02 0.559D-02 Coeff: 0.223D-02-0.103D+00-0.109D+00 0.266D+00 0.933D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.37D-06 MaxDP=1.76D-04 DE=-6.56D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.86256433342 Delta-E= -0.000000094937 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.86256433342 IErMin=12 ErrMin= 6.32D-06 ErrMax= 6.32D-06 EMaxC= 1.00D+00 BMatC= 2.88D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-05-0.498D-05 0.199D-03-0.844D-03-0.154D-02 0.987D-02 Coeff-Com: 0.314D-01-0.130D-01-0.104D+00-0.818D-01 0.266D+00 0.894D+00 Coeff: -0.352D-05-0.498D-05 0.199D-03-0.844D-03-0.154D-02 0.987D-02 Coeff: 0.314D-01-0.130D-01-0.104D+00-0.818D-01 0.266D+00 0.894D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=4.91D-05 DE=-9.49D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.86256434274 Delta-E= -0.000000009319 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.86256434274 IErMin=13 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D+00 BMatC= 4.86D-10 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-06 0.132D-05-0.828D-04-0.581D-03-0.109D-02 0.389D-02 Coeff-Com: 0.147D-01 0.612D-02-0.357D-01-0.711D-01 0.173D-01 0.400D+00 Coeff-Com: 0.667D+00 Coeff: -0.159D-06 0.132D-05-0.828D-04-0.581D-03-0.109D-02 0.389D-02 Coeff: 0.147D-01 0.612D-02-0.357D-01-0.711D-01 0.173D-01 0.400D+00 Coeff: 0.667D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.21D-07 MaxDP=8.62D-06 DE=-9.32D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.86256434350 Delta-E= -0.000000000763 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.86256434350 IErMin=14 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D+00 BMatC= 8.89D-11 BMatP= 4.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-06 0.762D-06-0.431D-04-0.828D-04-0.130D-03-0.210D-03 Coeff-Com: 0.259D-03 0.427D-02 0.363D-02-0.114D-01-0.322D-01 0.672D-03 Coeff-Com: 0.221D+00 0.814D+00 Coeff: 0.163D-06 0.762D-06-0.431D-04-0.828D-04-0.130D-03-0.210D-03 Coeff: 0.259D-03 0.427D-02 0.363D-02-0.114D-01-0.322D-01 0.672D-03 Coeff: 0.221D+00 0.814D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=2.25D-06 DE=-7.63D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.86256434365 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.86256434365 IErMin=15 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D+00 BMatC= 6.85D-12 BMatP= 8.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-06 0.130D-06-0.913D-05 0.595D-04 0.139D-03-0.742D-03 Coeff-Com: -0.244D-02 0.119D-02 0.782D-02 0.660D-02-0.197D-01-0.665D-01 Coeff-Com: 0.846D-03 0.365D+00 0.708D+00 Coeff: 0.125D-06 0.130D-06-0.913D-05 0.595D-04 0.139D-03-0.742D-03 Coeff: -0.244D-02 0.119D-02 0.782D-02 0.660D-02-0.197D-01-0.665D-01 Coeff: 0.846D-03 0.365D+00 0.708D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.19D-06 DE=-1.45D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.86256434369 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.86256434369 IErMin=15 ErrMin= 1.80D-07 ErrMax= 2.48D-07 EMaxC= 1.00D+00 BMatC= 2.79D-12 BMatP= 6.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-07-0.192D-06 0.938D-05 0.361D-04 0.777D-04-0.398D-04 Coeff-Com: -0.576D-03-0.894D-03 0.339D-03 0.472D-02 0.456D-02-0.158D-01 Coeff-Com: -0.607D-01-0.130D+00 0.238D+00 0.960D+00 Coeff: -0.421D-07-0.192D-06 0.938D-05 0.361D-04 0.777D-04-0.398D-04 Coeff: -0.576D-03-0.894D-03 0.339D-03 0.472D-02 0.456D-02-0.158D-01 Coeff: -0.607D-01-0.130D+00 0.238D+00 0.960D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.64D-08 MaxDP=8.27D-07 DE=-3.64D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.86256434368 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 7.41D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3410.86256434369 IErMin=17 ErrMin= 7.41D-08 ErrMax= 7.41D-08 EMaxC= 1.00D+00 BMatC= 3.53D-13 BMatP= 2.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-07-0.539D-07 0.394D-05-0.642D-05-0.195D-04 0.116D-03 Coeff-Com: 0.329D-03-0.226D-03-0.109D-02-0.778D-03 0.304D-02 0.837D-02 Coeff-Com: -0.280D-02-0.601D-01-0.977D-01 0.106D+00 0.104D+01 Coeff: -0.301D-07-0.539D-07 0.394D-05-0.642D-05-0.195D-04 0.116D-03 Coeff: 0.329D-03-0.226D-03-0.109D-02-0.778D-03 0.304D-02 0.837D-02 Coeff: -0.280D-02-0.601D-01-0.977D-01 0.106D+00 0.104D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=4.10D-07 DE= 7.28D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.86256434368 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -3410.86256434369 IErMin=18 ErrMin= 3.37D-08 ErrMax= 3.37D-08 EMaxC= 1.00D+00 BMatC= 2.29D-14 BMatP= 3.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-08 0.140D-07-0.126D-05-0.209D-05-0.360D-05-0.455D-05 Coeff-Com: 0.257D-04 0.117D-03-0.229D-05-0.432D-03-0.662D-03 0.147D-02 Coeff-Com: 0.793D-02 0.167D-01-0.137D-02-0.110D+00-0.149D+00 0.124D+01 Coeff: -0.529D-08 0.140D-07-0.126D-05-0.209D-05-0.360D-05-0.455D-05 Coeff: 0.257D-04 0.117D-03-0.229D-05-0.432D-03-0.662D-03 0.147D-02 Coeff: 0.793D-02 0.167D-01-0.137D-02-0.110D+00-0.149D+00 0.124D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.46D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.86256434369 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3410.86256434369 IErMin=19 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D+00 BMatC= 6.66D-15 BMatP= 2.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.84D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.88D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.10D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.12D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.119D-05-0.891D-05-0.182D-04-0.285D-04 0.104D-03 0.233D-03 Coeff-Com: -0.115D-03-0.174D-02-0.202D-02 0.736D-03 0.160D-01 0.204D-01 Coeff-Com: -0.119D+00-0.632D+00 0.172D+01 Coeff: 0.119D-05-0.891D-05-0.182D-04-0.285D-04 0.104D-03 0.233D-03 Coeff: -0.115D-03-0.174D-02-0.202D-02 0.736D-03 0.160D-01 0.204D-01 Coeff: -0.119D+00-0.632D+00 0.172D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.30D-07 DE=-1.18D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3410.86256434369 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.30D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3410.86256434369 IErMin=16 ErrMin= 5.30D-09 ErrMax= 5.30D-09 EMaxC= 1.00D+00 BMatC= 5.33D-16 BMatP= 6.66D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.70D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.101D-05-0.451D-05-0.120D-04 0.146D-05 0.646D-04 0.932D-04 Coeff-Com: -0.292D-03-0.125D-02-0.287D-02-0.281D-03 0.181D-01 0.245D-01 Coeff-Com: -0.221D+00-0.118D-01 0.119D+01 Coeff: 0.101D-05-0.451D-05-0.120D-04 0.146D-05 0.646D-04 0.932D-04 Coeff: -0.292D-03-0.125D-02-0.287D-02-0.281D-03 0.181D-01 0.245D-01 Coeff: -0.221D+00-0.118D-01 0.119D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=7.85D-08 DE= 2.73D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.86256434 A.U. after 20 cycles Convg = 0.4108D-08 -V/T = 2.0036 KE= 3.398761116026D+03 PE=-1.011400921467D+04 EE= 2.314874525777D+03 Leave Link 502 at Sat Feb 6 19:35:42 2010, MaxMem= 33554432 cpu: 33.2 (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 19:35:42 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 19:35:42 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 19:35:51 2010, MaxMem= 33554432 cpu: 8.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.49050232D+00 8.70089744D-01-3.68475010D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.007437318 0.004417901 -0.003660900 2 17 0.001871709 -0.029092295 0.022316302 3 17 -0.010601181 0.003968607 -0.008361616 4 17 0.008060692 -0.002966276 -0.003935456 5 6 0.021489687 -0.006741564 0.074671491 6 1 0.002286665 -0.004594518 -0.001674215 7 6 0.010813900 0.022604439 -0.078138301 8 1 -0.001827948 0.001557011 -0.003557379 9 1 -0.021759566 0.010440430 -0.012981117 10 17 -0.017771275 0.000406265 0.015321191 ------------------------------------------------------------------- Cartesian Forces: Max 0.078138301 RMS 0.023013971 Leave Link 716 at Sat Feb 6 19:35:51 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 0.085859429 RMS 0.016272657 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 = .16273D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 1.43D-02 DEPred=-3.06D-01 R=-4.68D-02 Trust test=-4.68D-02 RLast= 7.13D-01 DXMaxT set to 3.57D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.75565. Iteration 1 RMS(Cart)= 0.10411997 RMS(Int)= 0.01634301 Iteration 2 RMS(Cart)= 0.02202117 RMS(Int)= 0.00051781 Iteration 3 RMS(Cart)= 0.00051202 RMS(Int)= 0.00038302 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00038302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09880 0.03652 0.31379 0.00000 0.31379 4.41259 R2 4.16147 0.01203 0.04854 0.00000 0.04854 4.21001 R3 4.22431 0.00856 0.02307 0.00000 0.02307 4.24738 R4 3.51513 0.00644 -0.01221 0.00000 -0.01180 3.50333 R5 3.54257 0.02015 0.10370 0.00000 0.10340 3.64597 R6 2.03692 0.00071 0.00381 0.00000 0.00381 2.04073 R7 2.50110 0.08586 0.12381 0.00000 0.12368 2.62478 R8 3.40982 0.02294 0.09857 0.00000 0.09857 3.50840 R9 2.04664 0.00078 -0.00437 0.00000 -0.00437 2.04227 R10 1.97898 0.02680 0.06107 0.00000 0.06107 2.04005 A1 1.62607 0.00850 -0.00509 0.00000 -0.00399 1.62208 A2 1.70148 -0.00314 -0.06597 0.00000 -0.06534 1.63614 A3 1.89051 -0.00755 0.20929 0.00000 0.20946 2.09997 A4 2.60389 0.01569 0.24055 0.00000 0.24108 2.84498 A5 1.99647 -0.00298 -0.02771 0.00000 -0.02783 1.96864 A6 1.67354 -0.01428 -0.05979 0.00000 -0.05930 1.61424 A7 1.59396 0.00673 0.02247 0.00000 0.02295 1.61691 A8 1.58040 0.00261 0.00543 0.00000 0.00565 1.58605 A9 1.97651 -0.00008 0.02276 0.00000 0.02296 1.99947 A10 2.07829 -0.00177 -0.07703 0.00000 -0.07724 2.00105 A11 2.16724 -0.00052 0.00601 0.00000 0.00590 2.17314 A12 1.88195 0.00084 0.00858 0.00000 0.00876 1.89071 A13 2.06718 0.00506 0.00201 0.00000 0.00201 2.06919 A14 1.94215 0.00546 0.06844 0.00000 0.06866 2.01081 A15 1.96198 0.00479 -0.07212 0.00000 -0.07183 1.89015 A16 2.04117 0.00613 0.04335 0.00000 0.04354 2.08471 A17 2.06185 0.00329 -0.02856 0.00000 -0.02758 2.03427 A18 2.06754 -0.00613 0.00845 0.00000 0.00806 2.07559 D1 1.18849 -0.00190 -0.06978 0.00000 -0.06941 1.11908 D2 -1.05121 -0.00133 -0.03229 0.00000 -0.03179 -1.08300 D3 2.97495 0.00280 0.03085 0.00000 0.03030 3.00525 D4 0.73526 0.00336 0.06834 0.00000 0.06791 0.80317 D5 -0.52779 -0.00031 -0.02678 0.00000 -0.02681 -0.55461 D6 -2.76749 0.00025 0.01071 0.00000 0.01080 -2.75669 D7 2.19968 0.00003 -0.00978 0.00000 -0.01020 2.18948 D8 -1.71777 0.00116 -0.00347 0.00000 -0.00322 -1.72099 D9 -2.22753 0.00142 0.02802 0.00000 0.02798 -2.19955 D10 0.13822 0.00255 0.03432 0.00000 0.03495 0.17317 D11 0.35492 -0.00576 -0.01299 0.00000 -0.01310 0.34182 D12 2.72066 -0.00464 -0.00669 0.00000 -0.00613 2.71454 D13 0.02111 -0.00177 -0.00078 0.00000 -0.00048 0.02063 D14 -2.62164 -0.00675 -0.05486 0.00000 -0.05521 -2.67685 D15 2.50038 0.00820 0.03282 0.00000 0.03300 2.53338 D16 -0.14237 0.00322 -0.02125 0.00000 -0.02173 -0.16410 Item Value Threshold Converged? Maximum Force 0.085859 0.000450 NO RMS Force 0.016273 0.000300 NO Maximum Displacement 0.596285 0.001800 NO RMS Displacement 0.123225 0.001200 NO Predicted change in Energy=-3.753002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:51 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 -1.065042 0.418414 -0.150885 2 17 0 -1.111448 -1.590567 1.038340 3 17 0 -3.086048 0.080252 -1.025225 4 17 0 1.150414 0.321083 -0.517019 5 6 0 -0.932302 2.034772 0.747249 6 1 0 -0.010823 2.170237 1.293809 7 6 0 -1.088218 2.292542 -0.608662 8 1 0 -0.241018 2.636153 -1.184981 9 1 0 -2.083337 2.548216 -0.940018 10 17 0 -2.348415 2.404540 1.889496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.335040 0.000000 3 Cl 2.227844 3.308925 0.000000 4 Cl 2.247615 3.345081 4.273626 0.000000 5 C 1.853882 3.641415 3.405941 2.978725 0.000000 6 H 2.503478 3.926867 4.382119 2.836712 1.079908 7 C 1.929366 4.218019 3.009830 2.984379 1.388974 8 H 2.582002 4.854478 3.827838 2.782409 2.138468 9 H 2.489119 4.689136 2.665246 3.949201 2.106034 10 Cl 3.123283 4.267954 3.800266 4.730107 1.856565 6 7 8 9 10 6 H 0.000000 7 C 2.189779 0.000000 8 H 2.532680 1.080722 0.000000 9 H 3.070532 1.079550 1.860612 0.000000 10 Cl 2.423650 2.800256 3.734591 2.845534 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0134858 0.7851619 0.6640046 Leave Link 202 at Sat Feb 6 19:35:51 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.8290798736 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 19:35:51 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:51 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 19:35:52 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= -3411.12326828849 Leave Link 401 at Sat Feb 6 19:35:53 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.85889999927 DIIS: error= 2.41D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.85889999927 IErMin= 1 ErrMin= 2.41D-02 ErrMax= 2.41D-02 EMaxC= 1.00D-01 BMatC= 6.93D-02 BMatP= 6.93D-02 IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.61D-02 MaxDP=1.65D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3408.93293314261 Delta-E= 1.925966856659 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.89D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3410.85889999927 IErMin= 1 ErrMin= 2.41D-02 ErrMax= 2.89D-01 EMaxC= 1.00D+00 BMatC= 3.44D+00 BMatP= 6.93D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D+00 0.900D-02 Coeff: 0.991D+00 0.900D-02 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=4.41D-03 MaxDP=6.96D-02 DE= 1.93D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.85406634824 Delta-E= -1.921133205626 Rises=F Damp=F DIIS: error= 3.26D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -3410.85889999927 IErMin= 1 ErrMin= 2.41D-02 ErrMax= 3.26D-02 EMaxC= 1.00D+00 BMatC= 4.27D-02 BMatP= 6.93D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00 0.815D-01 0.817D+00 Coeff: 0.102D+00 0.815D-01 0.817D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.98D-03 MaxDP=3.30D-02 DE=-1.92D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87527977604 Delta-E= -0.021213427804 Rises=F Damp=F DIIS: error= 1.18D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87527977604 IErMin= 4 ErrMin= 1.18D-02 ErrMax= 1.18D-02 EMaxC= 1.00D+00 BMatC= 5.22D-03 BMatP= 4.27D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.271D-03 0.256D+00 0.744D+00 Coeff: 0.304D-03-0.271D-03 0.256D+00 0.744D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.64D-04 MaxDP=8.07D-03 DE=-2.12D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87786762220 Delta-E= -0.002587846155 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87786762220 IErMin= 5 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D+00 BMatC= 2.93D-04 BMatP= 5.22D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02-0.209D-02 0.148D+00 0.410D+00 0.445D+00 Coeff: -0.112D-02-0.209D-02 0.148D+00 0.410D+00 0.445D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=4.17D-03 DE=-2.59D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87812862948 Delta-E= -0.000261007282 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87812862948 IErMin= 6 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D+00 BMatC= 4.65D-05 BMatP= 2.93D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03-0.668D-03 0.361D-01 0.279D-01 0.106D+00 0.831D+00 Coeff: -0.235D-03-0.668D-03 0.361D-01 0.279D-01 0.106D+00 0.831D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.09D-05 MaxDP=1.07D-03 DE=-2.61D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87816324919 Delta-E= -0.000034619714 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87816324919 IErMin= 7 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D+00 BMatC= 5.65D-06 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-03-0.689D-05-0.542D-02-0.516D-01-0.127D-01 0.538D+00 Coeff-Com: 0.532D+00 Coeff: -0.168D-03-0.689D-05-0.542D-02-0.516D-01-0.127D-01 0.538D+00 Coeff: 0.532D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.76D-05 MaxDP=4.93D-04 DE=-3.46D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87817044618 Delta-E= -0.000007196988 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87817044618 IErMin= 8 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D+00 BMatC= 1.68D-06 BMatP= 5.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-04 0.211D-03-0.158D-01-0.379D-01-0.345D-01 0.103D+00 Coeff-Com: 0.148D+00 0.837D+00 Coeff: 0.680D-04 0.211D-03-0.158D-01-0.379D-01-0.345D-01 0.103D+00 Coeff: 0.148D+00 0.837D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=4.88D-04 DE=-7.20D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87817352197 Delta-E= -0.000003075791 Rises=F Damp=F DIIS: error= 6.41D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87817352197 IErMin= 9 ErrMin= 6.41D-05 ErrMax= 6.41D-05 EMaxC= 1.00D+00 BMatC= 2.29D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-04 0.693D-04-0.436D-02 0.242D-02-0.573D-02-0.926D-01 Coeff-Com: -0.103D+00 0.336D+00 0.866D+00 Coeff: 0.334D-04 0.693D-04-0.436D-02 0.242D-02-0.573D-02-0.926D-01 Coeff: -0.103D+00 0.336D+00 0.866D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=3.76D-04 DE=-3.08D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87817442121 Delta-E= -0.000000899243 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87817442121 IErMin=10 ErrMin= 4.06D-05 ErrMax= 4.06D-05 EMaxC= 1.00D+00 BMatC= 1.17D-07 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-05-0.269D-04 0.312D-02 0.967D-02 0.607D-02-0.705D-01 Coeff-Com: -0.714D-01-0.169D+00 0.438D+00 0.854D+00 Coeff: 0.211D-05-0.269D-04 0.312D-02 0.967D-02 0.607D-02-0.705D-01 Coeff: -0.714D-01-0.169D+00 0.438D+00 0.854D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.74D-04 DE=-8.99D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87817481476 Delta-E= -0.000000393549 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87817481476 IErMin=11 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D+00 BMatC= 5.25D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04-0.157D-04 0.107D-02 0.179D-03 0.198D-02 0.213D-01 Coeff-Com: 0.275D-01-0.624D-01-0.240D+00-0.610D-01 0.131D+01 Coeff: -0.115D-04-0.157D-04 0.107D-02 0.179D-03 0.198D-02 0.213D-01 Coeff: 0.275D-01-0.624D-01-0.240D+00-0.610D-01 0.131D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=1.73D-04 DE=-3.94D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87817489655 Delta-E= -0.000000081782 Rises=F Damp=F DIIS: error= 7.66D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87817489655 IErMin=12 ErrMin= 7.66D-06 ErrMax= 7.66D-06 EMaxC= 1.00D+00 BMatC= 4.86D-09 BMatP= 5.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-05-0.345D-05 0.885D-05-0.228D-02-0.389D-03 0.285D-01 Coeff-Com: 0.328D-01-0.439D-02-0.240D+00-0.215D+00 0.820D+00 0.581D+00 Coeff: -0.670D-05-0.345D-05 0.885D-05-0.228D-02-0.389D-03 0.285D-01 Coeff: 0.328D-01-0.439D-02-0.240D+00-0.215D+00 0.820D+00 0.581D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.82D-05 DE=-8.18D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87817490768 Delta-E= -0.000000011136 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87817490768 IErMin=13 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D+00 BMatC= 5.34D-10 BMatP= 4.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-07 0.199D-05-0.233D-03-0.605D-03-0.637D-03 0.186D-02 Coeff-Com: 0.989D-03 0.195D-01-0.161D-02-0.589D-01-0.938D-01 0.159D+00 Coeff-Com: 0.975D+00 Coeff: -0.479D-07 0.199D-05-0.233D-03-0.605D-03-0.637D-03 0.186D-02 Coeff: 0.989D-03 0.195D-01-0.161D-02-0.589D-01-0.938D-01 0.159D+00 Coeff: 0.975D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.73D-05 DE=-1.11D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87817490909 Delta-E= -0.000000001413 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87817490909 IErMin=14 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D+00 BMatC= 1.43D-11 BMatP= 5.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-06 0.587D-06-0.623D-04-0.243D-05-0.776D-04-0.161D-02 Coeff-Com: -0.199D-02 0.338D-02 0.183D-01 0.672D-02-0.811D-01-0.164D-01 Coeff-Com: 0.180D+00 0.893D+00 Coeff: 0.741D-06 0.587D-06-0.623D-04-0.243D-05-0.776D-04-0.161D-02 Coeff: -0.199D-02 0.338D-02 0.183D-01 0.672D-02-0.811D-01-0.164D-01 Coeff: 0.180D+00 0.893D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=2.46D-06 DE=-1.41D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87817490914 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 5.82D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87817490914 IErMin=14 ErrMin= 2.71D-07 ErrMax= 5.82D-07 EMaxC= 1.00D+00 BMatC= 1.71D-11 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-06-0.135D-06 0.203D-04 0.168D-03 0.140D-03-0.126D-02 Coeff-Com: -0.130D-02-0.203D-02 0.889D-02 0.153D-01-0.197D-01-0.409D-01 Coeff-Com: -0.113D+00 0.466D+00 0.688D+00 Coeff: 0.111D-06-0.135D-06 0.203D-04 0.168D-03 0.140D-03-0.126D-02 Coeff: -0.130D-02-0.203D-02 0.889D-02 0.153D-01-0.197D-01-0.409D-01 Coeff: -0.113D+00 0.466D+00 0.688D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.61D-08 MaxDP=1.02D-06 DE=-4.73D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.87817490915 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.87817490915 IErMin=16 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D+00 BMatC= 1.00D-12 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-07-0.356D-07 0.905D-05-0.802D-06 0.811D-05 0.149D-03 Coeff-Com: 0.232D-03-0.491D-03-0.225D-02 0.550D-03 0.963D-02-0.837D-03 Coeff-Com: -0.351D-01-0.885D-01 0.867D-01 0.103D+01 Coeff: -0.579D-07-0.356D-07 0.905D-05-0.802D-06 0.811D-05 0.149D-03 Coeff: 0.232D-03-0.491D-03-0.225D-02 0.550D-03 0.963D-02-0.837D-03 Coeff: -0.351D-01-0.885D-01 0.867D-01 0.103D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=6.61D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.87817490916 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.87817490916 IErMin=17 ErrMin= 5.00D-08 ErrMax= 5.00D-08 EMaxC= 1.00D+00 BMatC= 8.58D-14 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-07 0.157D-08-0.859D-06-0.200D-04-0.141D-04 0.162D-03 Coeff-Com: 0.187D-03 0.155D-03-0.130D-02-0.173D-02 0.344D-02 0.445D-02 Coeff-Com: 0.919D-02-0.639D-01-0.636D-01 0.163D+00 0.951D+00 Coeff: -0.115D-07 0.157D-08-0.859D-06-0.200D-04-0.141D-04 0.162D-03 Coeff: 0.187D-03 0.155D-03-0.130D-02-0.173D-02 0.344D-02 0.445D-02 Coeff: 0.919D-02-0.639D-01-0.636D-01 0.163D+00 0.951D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=3.64D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.87817490918 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3410.87817490918 IErMin=18 ErrMin= 3.13D-08 ErrMax= 3.13D-08 EMaxC= 1.00D+00 BMatC= 3.48D-14 BMatP= 8.58D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-08 0.223D-07-0.361D-05-0.187D-05-0.203D-05-0.226D-04 Coeff-Com: -0.369D-04 0.181D-03 0.431D-03-0.442D-03-0.218D-02 0.531D-03 Coeff-Com: 0.116D-01 0.247D-01-0.305D-01-0.349D+00 0.646D-01 0.128D+01 Coeff: 0.683D-08 0.223D-07-0.361D-05-0.187D-05-0.203D-05-0.226D-04 Coeff: -0.369D-04 0.181D-03 0.431D-03-0.442D-03-0.218D-02 0.531D-03 Coeff: 0.116D-01 0.247D-01-0.305D-01-0.349D+00 0.646D-01 0.128D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=3.74D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.87817490917 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -3410.87817490918 IErMin=19 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D+00 BMatC= 4.11D-15 BMatP= 3.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.44D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.52D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.15D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.15D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.452D-07-0.757D-06-0.309D-05-0.298D-04-0.198D-04 0.355D-03 Coeff-Com: -0.693D-04-0.708D-03-0.276D-02 0.523D-02 0.165D-01 0.220D-01 Coeff-Com: -0.214D+00-0.208D+00 0.138D+01 Coeff: 0.452D-07-0.757D-06-0.309D-05-0.298D-04-0.198D-04 0.355D-03 Coeff: -0.693D-04-0.708D-03-0.276D-02 0.523D-02 0.165D-01 0.220D-01 Coeff: -0.214D+00-0.208D+00 0.138D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.56D-09 MaxDP=1.86D-07 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87817491 A.U. after 19 cycles Convg = 0.9561D-08 -V/T = 2.0037 KE= 3.398205411104D+03 PE=-1.006798110897D+04 EE= 2.292068443088D+03 Leave Link 502 at Sat Feb 6 19:36:24 2010, MaxMem= 33554432 cpu: 30.9 (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 19:36:24 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 19:36:24 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 19:36:30 2010, MaxMem= 33554432 cpu: 5.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.52536877D+00 1.19141910D+00-4.34789855D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.009039696 -0.011517176 0.000678237 2 17 0.000092926 0.003293639 0.000344276 3 17 -0.005454989 0.002773966 -0.002557561 4 17 0.002490169 0.000527569 -0.000716181 5 6 0.003963519 0.003001074 0.019215619 6 1 0.000136422 -0.001581731 -0.002014393 7 6 -0.009310138 0.001023393 -0.012847680 8 1 0.000704961 -0.001440599 -0.000364362 9 1 0.000987443 0.004212208 -0.004492355 10 17 -0.002650008 -0.000292345 0.002754400 ------------------------------------------------------------------- Cartesian Forces: Max 0.019215619 RMS 0.005734119 Leave Link 716 at Sat Feb 6 19:36:30 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 0.017267095 RMS 0.003634429 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 = .36344D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.02563 0.02887 0.03250 0.03538 Eigenvalues --- 0.03699 0.05561 0.05795 0.06973 0.08257 Eigenvalues --- 0.10716 0.11542 0.13006 0.15149 0.16390 Eigenvalues --- 0.16869 0.18942 0.24486 0.28504 0.32946 Eigenvalues --- 0.42746 0.47185 0.49651 0.533101000.00000 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=-1.80470304D-03 EMin= 5.00342435D-03 Quartic linear search produced a step of -0.01593. Iteration 1 RMS(Cart)= 0.03737834 RMS(Int)= 0.00215067 Iteration 2 RMS(Cart)= 0.00151817 RMS(Int)= 0.00056393 Iteration 3 RMS(Cart)= 0.00001233 RMS(Int)= 0.00056389 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41259 -0.00266 0.00162 -0.04953 -0.04791 4.36467 R2 4.21001 0.00553 0.00025 0.01014 0.01039 4.22041 R3 4.24738 0.00255 0.00012 0.01684 0.01696 4.26434 R4 3.50333 0.00373 -0.00007 -0.00324 -0.00346 3.49986 R5 3.64597 0.00229 0.00054 -0.00179 -0.00135 3.64462 R6 2.04073 -0.00110 0.00002 -0.00341 -0.00339 2.03734 R7 2.62478 0.01727 0.00064 0.02637 0.02735 2.65213 R8 3.50840 0.00366 0.00051 -0.00293 -0.00242 3.50598 R9 2.04227 0.00029 -0.00002 -0.00126 -0.00129 2.04098 R10 2.04005 0.00147 0.00031 -0.00226 -0.00195 2.03811 A1 1.62208 0.00522 -0.00004 0.02030 0.01902 1.64109 A2 1.63614 0.00137 -0.00035 0.02258 0.02364 1.65978 A3 2.09997 -0.00549 0.00108 -0.05219 -0.05026 2.04971 A4 2.84498 -0.00102 0.00123 -0.04837 -0.04727 2.79771 A5 1.96864 -0.00344 -0.00014 0.00222 0.00167 1.97031 A6 1.61424 -0.00577 -0.00032 -0.02011 -0.02147 1.59277 A7 1.61691 -0.00088 0.00011 0.00424 0.00479 1.62170 A8 1.58605 -0.00093 0.00002 0.01035 0.01150 1.59755 A9 1.99947 -0.00245 0.00011 -0.01824 -0.01814 1.98133 A10 2.00105 0.00297 -0.00039 0.00324 0.00289 2.00394 A11 2.17314 0.00041 0.00003 -0.00054 0.00040 2.17354 A12 1.89071 0.00001 0.00004 0.00705 0.00703 1.89775 A13 2.06919 0.00128 0.00001 0.00482 0.00379 2.07298 A14 2.01081 -0.00306 0.00035 -0.00950 -0.00934 2.00148 A15 1.89015 0.00526 -0.00038 0.02813 0.02778 1.91793 A16 2.08471 -0.00077 0.00022 -0.01358 -0.01341 2.07130 A17 2.03427 0.00306 -0.00016 0.02386 0.02362 2.05789 A18 2.07559 -0.00223 0.00005 -0.01447 -0.01434 2.06125 D1 1.11908 0.00071 -0.00037 0.03426 0.03500 1.15408 D2 -1.08300 0.00022 -0.00017 0.03778 0.03872 -1.04428 D3 3.00525 0.00153 0.00017 0.02970 0.02972 3.03496 D4 0.80317 0.00104 0.00036 0.03321 0.03343 0.83660 D5 -0.55461 0.00022 -0.00014 0.01105 0.01084 -0.54377 D6 -2.75669 -0.00027 0.00005 0.01457 0.01455 -2.74213 D7 2.18948 0.00079 -0.00004 0.06080 0.05993 2.24941 D8 -1.72099 -0.00007 -0.00002 0.05911 0.05816 -1.66283 D9 -2.19955 -0.00155 0.00014 0.00907 0.00971 -2.18984 D10 0.17317 -0.00240 0.00017 0.00737 0.00794 0.18111 D11 0.34182 0.00005 -0.00007 -0.00885 -0.00843 0.33339 D12 2.71454 -0.00081 -0.00004 -0.01054 -0.01020 2.70433 D13 0.02063 -0.00096 -0.00001 -0.01584 -0.01598 0.00465 D14 -2.67685 -0.00055 -0.00028 -0.00250 -0.00277 -2.67962 D15 2.53338 0.00229 0.00017 0.00811 0.00817 2.54155 D16 -0.16410 0.00270 -0.00010 0.02145 0.02138 -0.14272 Item Value Threshold Converged? Maximum Force 0.017267 0.000450 NO RMS Force 0.003634 0.000300 NO Maximum Displacement 0.129769 0.001800 NO RMS Displacement 0.037208 0.001200 NO Predicted change in Energy=-9.205216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:30 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 -1.056082 0.414666 -0.159745 2 17 0 -1.134354 -1.521896 1.096540 3 17 0 -3.067536 0.089799 -1.074257 4 17 0 1.167485 0.321824 -0.533012 5 6 0 -0.931206 2.020540 0.754399 6 1 0 -0.001590 2.141365 1.286887 7 6 0 -1.106109 2.288870 -0.612011 8 1 0 -0.259057 2.637379 -1.184317 9 1 0 -2.093839 2.558236 -0.951180 10 17 0 -2.333949 2.364859 1.918802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309686 0.000000 3 Cl 2.233342 3.323720 0.000000 4 Cl 2.256590 3.369452 4.275767 0.000000 5 C 1.852049 3.564713 3.411106 2.991248 0.000000 6 H 2.487205 3.839123 4.379949 2.826570 1.078113 7 C 1.928649 4.176348 2.982747 3.007447 1.403448 8 H 2.573995 4.823694 3.793393 2.796607 2.142637 9 H 2.509622 4.664895 2.656392 3.976510 2.133033 10 Cl 3.123549 4.149940 3.830464 4.737660 1.855284 6 7 8 9 10 6 H 0.000000 7 C 2.201711 0.000000 8 H 2.533608 1.080042 0.000000 9 H 3.091962 1.078520 1.851227 0.000000 10 Cl 2.426760 2.813962 3.742833 2.886494 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0029757 0.7840025 0.6770448 Leave Link 202 at Sat Feb 6 19:36:30 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.6183074628 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 19:36:30 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:31 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 19:36:31 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= -3411.12358225042 Leave Link 401 at Sat Feb 6 19:36:32 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.87842690164 DIIS: error= 5.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87842690164 IErMin= 1 ErrMin= 5.21D-03 ErrMax= 5.21D-03 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 2.48D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.21D-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=8.37D-04 MaxDP=8.90D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87927940315 Delta-E= -0.000852501518 Rises=F Damp=F DIIS: error= 1.96D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87927940315 IErMin= 2 ErrMin= 1.96D-03 ErrMax= 1.96D-03 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 2.48D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: 0.800D-01 0.920D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.784D-01 0.922D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.61D-04 MaxDP=1.09D-02 DE=-8.53D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87708062624 Delta-E= 0.002198776910 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87927940315 IErMin= 2 ErrMin= 1.96D-03 ErrMax= 1.05D-02 EMaxC= 1.00D-01 BMatC= 4.28D-03 BMatP= 1.86D-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= 0.104 Goal= None Shift= 0.000 RMSDP=3.11D-04 MaxDP=4.66D-03 DE= 2.20D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87915373924 Delta-E= -0.002073112996 Rises=F Damp=F DIIS: error= 3.22D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.87927940315 IErMin= 2 ErrMin= 1.96D-03 ErrMax= 3.22D-03 EMaxC= 1.00D-01 BMatC= 4.45D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 Coeff-Com: -0.455D-02 0.512D+00-0.799D-01 0.573D+00 Coeff-En: 0.000D+00 0.609D+00 0.000D+00 0.391D+00 Coeff: -0.682D-03 0.594D+00-0.120D-01 0.418D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=3.44D-03 DE=-2.07D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87941332452 Delta-E= -0.000259585282 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87941332452 IErMin= 5 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 2.50D-06 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.115D-02 0.476D-01 0.119D+00-0.290D+00 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D-02 0.475D-01 0.119D+00-0.289D+00 0.112D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=2.86D-04 DE=-2.60D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87941594201 Delta-E= -0.000002617488 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87941594201 IErMin= 6 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 2.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-04-0.359D-01 0.710D-01-0.220D+00 0.590D+00 0.595D+00 Coeff: -0.984D-04-0.359D-01 0.710D-01-0.220D+00 0.590D+00 0.595D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=7.54D-06 MaxDP=1.08D-04 DE=-2.62D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87941616981 Delta-E= -0.000000227803 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87941616981 IErMin= 7 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.227D-01 0.104D-01-0.468D-01 0.729D-01 0.228D+00 Coeff-Com: 0.758D+00 Coeff: 0.148D-03-0.227D-01 0.104D-01-0.468D-01 0.729D-01 0.228D+00 Coeff: 0.758D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=4.95D-05 DE=-2.28D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87941621470 Delta-E= -0.000000044889 Rises=F Damp=F DIIS: error= 8.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87941621470 IErMin= 8 ErrMin= 8.64D-06 ErrMax= 8.64D-06 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-04-0.215D-02-0.855D-02 0.202D-01-0.721D-01-0.320D-02 Coeff-Com: 0.302D+00 0.763D+00 Coeff: 0.666D-04-0.215D-02-0.855D-02 0.202D-01-0.721D-01-0.320D-02 Coeff: 0.302D+00 0.763D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=3.74D-05 DE=-4.49D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87941623058 Delta-E= -0.000000015883 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87941623058 IErMin= 9 ErrMin= 5.62D-06 ErrMax= 5.62D-06 EMaxC= 1.00D-01 BMatC= 7.63D-10 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-04 0.706D-02-0.733D-02 0.254D-01-0.566D-01-0.730D-01 Coeff-Com: -0.150D+00 0.267D+00 0.988D+00 Coeff: -0.278D-04 0.706D-02-0.733D-02 0.254D-01-0.566D-01-0.730D-01 Coeff: -0.150D+00 0.267D+00 0.988D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=3.84D-05 DE=-1.59D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87941623890 Delta-E= -0.000000008316 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87941623890 IErMin=10 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 7.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04 0.306D-02-0.345D-03 0.388D-02-0.218D-02-0.248D-01 Coeff-Com: -0.126D+00-0.113D+00 0.332D+00 0.928D+00 Coeff: -0.251D-04 0.306D-02-0.345D-03 0.388D-02-0.218D-02-0.248D-01 Coeff: -0.126D+00-0.113D+00 0.332D+00 0.928D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.23D-05 DE=-8.32D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87941624121 Delta-E= -0.000000002314 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87941624121 IErMin=11 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-05-0.102D-02 0.207D-02-0.624D-02 0.163D-01 0.129D-01 Coeff-Com: 0.949D-02-0.123D+00-0.200D+00 0.313D+00 0.977D+00 Coeff: -0.253D-05-0.102D-02 0.207D-02-0.624D-02 0.163D-01 0.129D-01 Coeff: 0.949D-02-0.123D+00-0.200D+00 0.313D+00 0.977D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.15D-07 MaxDP=1.23D-05 DE=-2.31D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87941624169 Delta-E= -0.000000000474 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87941624169 IErMin=12 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 4.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-05-0.962D-03 0.115D-02-0.379D-02 0.870D-02 0.100D-01 Coeff-Com: 0.222D-01-0.447D-01-0.146D+00 0.139D-01 0.466D+00 0.673D+00 Coeff: 0.220D-05-0.962D-03 0.115D-02-0.379D-02 0.870D-02 0.100D-01 Coeff: 0.222D-01-0.447D-01-0.146D+00 0.139D-01 0.466D+00 0.673D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=2.96D-06 DE=-4.74D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87941624175 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87941624175 IErMin=13 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 4.87D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-05-0.111D-03-0.675D-04 0.126D-03-0.915D-03 0.905D-03 Coeff-Com: 0.828D-02 0.136D-01-0.141D-01-0.750D-01-0.471D-01 0.322D+00 Coeff-Com: 0.792D+00 Coeff: 0.112D-05-0.111D-03-0.675D-04 0.126D-03-0.915D-03 0.905D-03 Coeff: 0.828D-02 0.136D-01-0.141D-01-0.750D-01-0.471D-01 0.322D+00 Coeff: 0.792D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=9.67D-07 DE=-5.91D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87941624176 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87941624176 IErMin=14 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 4.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-07 0.487D-04-0.119D-03 0.357D-03-0.975D-03-0.546D-03 Coeff-Com: 0.188D-03 0.772D-02 0.867D-02-0.250D-01-0.534D-01 0.509D-01 Coeff-Com: 0.256D+00 0.756D+00 Coeff: 0.674D-07 0.487D-04-0.119D-03 0.357D-03-0.975D-03-0.546D-03 Coeff: 0.188D-03 0.772D-02 0.867D-02-0.250D-01-0.534D-01 0.509D-01 Coeff: 0.256D+00 0.756D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=2.10D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87941624177 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87941624177 IErMin=15 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 6.20D-14 BMatP= 2.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-06 0.550D-04-0.471D-04 0.159D-03-0.287D-03-0.488D-03 Coeff-Com: -0.180D-02 0.918D-03 0.799D-02 0.485D-02-0.164D-01-0.566D-01 Coeff-Com: -0.837D-01 0.393D+00 0.752D+00 Coeff: -0.257D-06 0.550D-04-0.471D-04 0.159D-03-0.287D-03-0.488D-03 Coeff: -0.180D-02 0.918D-03 0.799D-02 0.485D-02-0.164D-01-0.566D-01 Coeff: -0.837D-01 0.393D+00 0.752D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.40D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.87941624175 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 2.72D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3410.87941624177 IErMin=15 ErrMin= 1.62D-08 ErrMax= 2.72D-08 EMaxC= 1.00D-01 BMatC= 2.82D-14 BMatP= 6.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-07-0.109D-05 0.138D-04-0.330D-04 0.808D-04 0.529D-05 Coeff-Com: -0.157D-03-0.673D-03-0.128D-03 0.264D-02 0.396D-02-0.880D-02 Coeff-Com: -0.349D-01-0.436D-01 0.296D-01 0.105D+01 Coeff: -0.323D-07-0.109D-05 0.138D-04-0.330D-04 0.808D-04 0.529D-05 Coeff: -0.157D-03-0.673D-03-0.128D-03 0.264D-02 0.396D-02-0.880D-02 Coeff: -0.349D-01-0.436D-01 0.296D-01 0.105D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=4.45D-08 DE= 2.00D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87941624 A.U. after 16 cycles Convg = 0.4036D-08 -V/T = 2.0037 KE= 3.398173455358D+03 PE=-1.006951188907D+04 EE= 2.292840710008D+03 Leave Link 502 at Sat Feb 6 19:36:58 2010, MaxMem= 33554432 cpu: 25.8 (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 19:36:58 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 19:36:58 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 19:37:06 2010, MaxMem= 33554432 cpu: 7.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.50251318D+00 1.12077421D+00-4.35647628D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.007013779 -0.007117914 -0.002686065 2 17 0.000245860 -0.000222092 0.001682451 3 17 -0.004710055 0.001331205 -0.001733839 4 17 0.000366491 0.000705654 -0.000233796 5 6 0.000419405 0.003858253 0.008255665 6 1 0.001077341 -0.000076561 -0.001401580 7 6 -0.004005575 -0.000380306 -0.003096172 8 1 0.001810973 -0.000921211 -0.000609909 9 1 -0.000001936 0.002888378 -0.002003633 10 17 -0.002216283 -0.000065405 0.001826877 ------------------------------------------------------------------- Cartesian Forces: Max 0.008255665 RMS 0.003027093 Leave Link 716 at Sat Feb 6 19:37:06 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 0.005680560 RMS 0.001926730 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 = .19267D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 15 DE= -1.24D-03 DEPred=-9.21D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 6.0000D-01 4.7555D-01 Trust test= 1.35D+00 RLast= 1.59D-01 DXMaxT set to 4.76D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.02518 0.02932 0.03267 0.03536 Eigenvalues --- 0.03817 0.04485 0.05724 0.07322 0.08268 Eigenvalues --- 0.10749 0.11587 0.13169 0.15040 0.16073 Eigenvalues --- 0.18495 0.19151 0.24437 0.28815 0.31680 Eigenvalues --- 0.40003 0.43198 0.47550 0.513981000.00000 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=-7.81398860D-04 EMin= 6.10879357D-03 Quartic linear search produced a step of 0.54407. Iteration 1 RMS(Cart)= 0.03294913 RMS(Int)= 0.00088062 Iteration 2 RMS(Cart)= 0.00086910 RMS(Int)= 0.00026762 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00026762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36467 0.00109 -0.02607 0.00301 -0.02306 4.34162 R2 4.22041 0.00476 0.00565 0.01997 0.02562 4.24603 R3 4.26434 0.00037 0.00923 -0.00894 0.00029 4.26462 R4 3.49986 0.00466 -0.00188 0.03094 0.02894 3.52880 R5 3.64462 0.00149 -0.00074 -0.00330 -0.00408 3.64054 R6 2.03734 0.00023 -0.00185 0.00244 0.00059 2.03793 R7 2.65213 0.00568 0.01488 0.00040 0.01549 2.66762 R8 3.50598 0.00281 -0.00132 0.00031 -0.00100 3.50498 R9 2.04098 0.00144 -0.00070 0.00444 0.00374 2.04472 R10 2.03811 0.00136 -0.00106 0.00401 0.00295 2.04105 A1 1.64109 0.00260 0.01035 0.00927 0.01852 1.65962 A2 1.65978 0.00135 0.01286 0.00633 0.01964 1.67942 A3 2.04971 -0.00250 -0.02734 -0.03812 -0.06536 1.98435 A4 2.79771 -0.00141 -0.02572 -0.03703 -0.06313 2.73458 A5 1.97031 -0.00297 0.00091 -0.01381 -0.01306 1.95725 A6 1.59277 -0.00277 -0.01168 0.00961 -0.00253 1.59024 A7 1.62170 -0.00059 0.00261 0.00068 0.00324 1.62494 A8 1.59755 -0.00111 0.00626 -0.00979 -0.00322 1.59433 A9 1.98133 -0.00158 -0.00987 -0.00124 -0.01137 1.96996 A10 2.00394 0.00198 0.00157 0.00321 0.00481 2.00874 A11 2.17354 -0.00067 0.00022 -0.01162 -0.01144 2.16210 A12 1.89775 0.00033 0.00383 0.01204 0.01592 1.91367 A13 2.07298 0.00109 0.00206 0.00145 0.00322 2.07621 A14 2.00148 -0.00247 -0.00508 -0.01346 -0.01858 1.98289 A15 1.91793 0.00274 0.01511 0.02253 0.03747 1.95541 A16 2.07130 -0.00019 -0.00730 -0.00870 -0.01618 2.05512 A17 2.05789 0.00051 0.01285 -0.00017 0.01220 2.07009 A18 2.06125 -0.00061 -0.00780 -0.00196 -0.00967 2.05158 D1 1.15408 0.00105 0.01904 0.00381 0.02246 1.17655 D2 -1.04428 0.00025 0.02107 -0.01482 0.00600 -1.03828 D3 3.03496 0.00083 0.01617 -0.01695 -0.00053 3.03443 D4 0.83660 0.00003 0.01819 -0.03557 -0.01700 0.81961 D5 -0.54377 0.00013 0.00590 0.00076 0.00669 -0.53708 D6 -2.74213 -0.00068 0.00792 -0.01786 -0.00978 -2.75191 D7 2.24941 -0.00004 0.03261 -0.06050 -0.02792 2.22149 D8 -1.66283 -0.00057 0.03164 -0.05352 -0.02218 -1.68501 D9 -2.18984 -0.00123 0.00528 -0.03390 -0.02847 -2.21831 D10 0.18111 -0.00176 0.00432 -0.02691 -0.02274 0.15837 D11 0.33339 0.00048 -0.00459 -0.01299 -0.01744 0.31595 D12 2.70433 -0.00005 -0.00555 -0.00601 -0.01170 2.69263 D13 0.00465 -0.00035 -0.00869 0.00100 -0.00769 -0.00303 D14 -2.67962 0.00047 -0.00150 0.02656 0.02530 -2.65431 D15 2.54155 0.00128 0.00444 0.00888 0.01318 2.55472 D16 -0.14272 0.00211 0.01163 0.03444 0.04617 -0.09655 Item Value Threshold Converged? Maximum Force 0.005681 0.000450 NO RMS Force 0.001927 0.000300 NO Maximum Displacement 0.113950 0.001800 NO RMS Displacement 0.033160 0.001200 NO Predicted change in Energy=-5.866892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:06 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 -1.048831 0.402662 -0.188100 2 17 0 -1.130413 -1.461596 1.152169 3 17 0 -3.083714 0.090218 -1.088208 4 17 0 1.174460 0.333100 -0.568911 5 6 0 -0.938402 2.006114 0.762575 6 1 0 -0.002772 2.118945 1.286856 7 6 0 -1.108599 2.281091 -0.611529 8 1 0 -0.246866 2.627895 -1.166426 9 1 0 -2.083805 2.586938 -0.960812 10 17 0 -2.347295 2.330275 1.924491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.297484 0.000000 3 Cl 2.246901 3.353029 0.000000 4 Cl 2.256741 3.390501 4.296593 0.000000 5 C 1.867361 3.494806 3.420296 3.005997 0.000000 6 H 2.493064 3.756327 4.387354 2.831782 1.078427 7 C 1.926489 4.137489 2.988014 3.001473 1.411645 8 H 2.559675 4.783355 3.807051 2.764648 2.141467 9 H 2.537581 4.665219 2.692519 3.981164 2.149272 10 Cl 3.140819 4.056546 3.825771 4.754842 1.854753 6 7 8 9 10 6 H 0.000000 7 C 2.202955 0.000000 8 H 2.517381 1.082021 0.000000 9 H 3.098666 1.080078 1.848865 0.000000 10 Cl 2.438858 2.822797 3.748887 2.908655 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9986885 0.7791303 0.6839955 Leave Link 202 at Sat Feb 6 19:37:06 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.7393006536 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 19:37:06 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:06 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 19:37:06 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= -3411.12299045735 Leave Link 401 at Sat Feb 6 19:37:08 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.87890921615 DIIS: error= 5.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87890921615 IErMin= 1 ErrMin= 5.03D-03 ErrMax= 5.03D-03 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 3.35D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.03D-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=1.00D-03 MaxDP=1.39D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87965654604 Delta-E= -0.000747329890 Rises=F Damp=F DIIS: error= 3.79D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87965654604 IErMin= 2 ErrMin= 3.79D-03 ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 6.32D-04 BMatP= 3.35D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: 0.177D+00 0.823D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.170D+00 0.830D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.48D-04 MaxDP=1.72D-02 DE=-7.47D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87338017469 Delta-E= 0.006276371341 Rises=F Damp=F DIIS: error= 1.80D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87965654604 IErMin= 2 ErrMin= 3.79D-03 ErrMax= 1.80D-02 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 6.32D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.869D+00 0.131D+00 Coeff: 0.000D+00 0.869D+00 0.131D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.14D-04 MaxDP=7.15D-03 DE= 6.28D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87926753986 Delta-E= -0.005887365163 Rises=F Damp=F DIIS: error= 5.87D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.87965654604 IErMin= 2 ErrMin= 3.79D-03 ErrMax= 5.87D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 6.32D-04 IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 Coeff-Com: -0.401D-02 0.528D+00-0.640D-01 0.540D+00 Coeff-En: 0.000D+00 0.605D+00 0.000D+00 0.395D+00 Coeff: -0.463D-03 0.596D+00-0.739D-02 0.412D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=5.73D-03 DE=-5.89D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88006675533 Delta-E= -0.000799215468 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88006675533 IErMin= 5 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 3.77D-06 BMatP= 6.32D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.104D-02 0.236D-01 0.786D-01-0.255D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.104D-02 0.236D-01 0.785D-01-0.254D+00 0.115D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.01D-05 MaxDP=7.43D-04 DE=-7.99D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88007249859 Delta-E= -0.000005743264 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88007249859 IErMin= 6 ErrMin= 5.12D-05 ErrMax= 5.12D-05 EMaxC= 1.00D-01 BMatC= 3.59D-07 BMatP= 3.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.967D-01 0.511D-01-0.238D+00 0.598D+00 0.686D+00 Coeff: 0.229D-03-0.967D-01 0.511D-01-0.238D+00 0.598D+00 0.686D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=2.54D-04 DE=-5.74D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88007360698 Delta-E= -0.000001108390 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88007360698 IErMin= 7 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 3.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.318D-01 0.414D-03-0.230D-01-0.245D-01 0.188D+00 Coeff-Com: 0.891D+00 Coeff: 0.272D-03-0.318D-01 0.414D-03-0.230D-01-0.245D-01 0.188D+00 Coeff: 0.891D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=2.05D-04 DE=-1.11D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88007395702 Delta-E= -0.000000350034 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88007395702 IErMin= 8 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-04 0.983D-02-0.120D-01 0.476D-01-0.159D+00-0.824D-01 Coeff-Com: 0.353D+00 0.843D+00 Coeff: 0.626D-04 0.983D-02-0.120D-01 0.476D-01-0.159D+00-0.824D-01 Coeff: 0.353D+00 0.843D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.77D-06 MaxDP=1.49D-04 DE=-3.50D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88007410495 Delta-E= -0.000000147938 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88007410495 IErMin= 9 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 6.05D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.998D-04 0.180D-01-0.500D-02 0.299D-01-0.602D-01-0.114D+00 Coeff-Com: -0.265D+00 0.396D+00 0.100D+01 Coeff: -0.998D-04 0.180D-01-0.500D-02 0.299D-01-0.602D-01-0.114D+00 Coeff: -0.265D+00 0.396D+00 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=1.37D-04 DE=-1.48D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88007417345 Delta-E= -0.000000068496 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88007417345 IErMin=10 ErrMin= 5.11D-06 ErrMax= 5.11D-06 EMaxC= 1.00D-01 BMatC= 7.97D-10 BMatP= 6.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-04 0.186D-02 0.180D-02-0.448D-02 0.243D-01-0.781D-02 Coeff-Com: -0.138D+00-0.938D-01 0.215D+00 0.100D+01 Coeff: -0.368D-04 0.186D-02 0.180D-02-0.448D-02 0.243D-01-0.781D-02 Coeff: -0.138D+00-0.938D-01 0.215D+00 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=5.20D-05 DE=-6.85D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88007418292 Delta-E= -0.000000009474 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88007418292 IErMin=11 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 7.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-05-0.315D-02 0.162D-02-0.786D-02 0.225D-01 0.213D-01 Coeff-Com: 0.735D-02-0.115D+00-0.150D+00 0.345D+00 0.878D+00 Coeff: 0.527D-05-0.315D-02 0.162D-02-0.786D-02 0.225D-01 0.213D-01 Coeff: 0.735D-02-0.115D+00-0.150D+00 0.345D+00 0.878D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.69D-05 DE=-9.47D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88007418407 Delta-E= -0.000000001148 Rises=F Damp=F DIIS: error= 9.11D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88007418407 IErMin=12 ErrMin= 9.11D-07 ErrMax= 9.11D-07 EMaxC= 1.00D-01 BMatC= 4.46D-11 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-05-0.834D-03 0.203D-03-0.123D-02 0.262D-02 0.625D-02 Coeff-Com: 0.182D-01-0.184D-01-0.708D-01-0.528D-02 0.232D+00 0.837D+00 Coeff: 0.363D-05-0.834D-03 0.203D-03-0.123D-02 0.262D-02 0.625D-02 Coeff: 0.182D-01-0.184D-01-0.708D-01-0.528D-02 0.232D+00 0.837D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=3.33D-06 DE=-1.15D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88007418418 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.88007418418 IErMin=13 ErrMin= 2.59D-07 ErrMax= 2.59D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 4.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-06 0.305D-03-0.270D-03 0.119D-02-0.391D-02-0.169D-02 Coeff-Com: 0.676D-02 0.188D-01-0.261D-02-0.849D-01-0.749D-01 0.537D+00 Coeff-Com: 0.604D+00 Coeff: 0.522D-06 0.305D-03-0.270D-03 0.119D-02-0.391D-02-0.169D-02 Coeff: 0.676D-02 0.188D-01-0.261D-02-0.849D-01-0.749D-01 0.537D+00 Coeff: 0.604D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.67D-06 DE=-1.13D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88007418422 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.88007418422 IErMin=13 ErrMin= 2.59D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 3.20D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-06 0.259D-03-0.105D-03 0.477D-03-0.119D-02-0.167D-02 Coeff-Com: -0.325D-02 0.757D-02 0.160D-01-0.131D-01-0.650D-01-0.146D+00 Coeff-Com: 0.762D-02 0.120D+01 Coeff: -0.930D-06 0.259D-03-0.105D-03 0.477D-03-0.119D-02-0.167D-02 Coeff: -0.325D-02 0.757D-02 0.160D-01-0.131D-01-0.650D-01-0.146D+00 Coeff: 0.762D-02 0.120D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.71D-06 DE=-3.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.88007418423 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 9.41D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.88007418423 IErMin=15 ErrMin= 9.41D-08 ErrMax= 9.41D-08 EMaxC= 1.00D-01 BMatC= 6.67D-13 BMatP= 3.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-06 0.369D-04 0.180D-04-0.512D-04 0.245D-03-0.349D-03 Coeff-Com: -0.240D-02 0.442D-04 0.591D-02 0.943D-02-0.122D-01-0.142D+00 Coeff-Com: -0.953D-01 0.435D+00 0.801D+00 Coeff: -0.337D-06 0.369D-04 0.180D-04-0.512D-04 0.245D-03-0.349D-03 Coeff: -0.240D-02 0.442D-04 0.591D-02 0.943D-02-0.122D-01-0.142D+00 Coeff: -0.953D-01 0.435D+00 0.801D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=6.91D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.88007418423 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.58D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.88007418423 IErMin=16 ErrMin= 4.58D-08 ErrMax= 4.58D-08 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 6.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-06-0.884D-04 0.525D-04-0.213D-03 0.554D-03 0.472D-03 Coeff-Com: 0.258D-03-0.258D-02-0.424D-02 0.909D-02 0.192D-01 0.326D-02 Coeff-Com: -0.351D-01-0.276D+00 0.337D+00 0.948D+00 Coeff: 0.241D-06-0.884D-04 0.525D-04-0.213D-03 0.554D-03 0.472D-03 Coeff: 0.258D-03-0.258D-02-0.424D-02 0.909D-02 0.192D-01 0.326D-02 Coeff: -0.351D-01-0.276D+00 0.337D+00 0.948D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=5.06D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.88007418425 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.88007418425 IErMin=16 ErrMin= 4.58D-08 ErrMax= 4.95D-08 EMaxC= 1.00D-01 BMatC= 9.96D-14 BMatP= 1.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-06-0.178D-04-0.726D-05 0.339D-05-0.248D-04 0.126D-03 Coeff-Com: 0.632D-03-0.950D-04-0.183D-02-0.194D-02 0.442D-02 0.392D-01 Coeff-Com: 0.282D-01-0.137D+00-0.246D+00-0.730D-01 0.139D+01 Coeff: 0.143D-06-0.178D-04-0.726D-05 0.339D-05-0.248D-04 0.126D-03 Coeff: 0.632D-03-0.950D-04-0.183D-02-0.194D-02 0.442D-02 0.392D-01 Coeff: 0.282D-01-0.137D+00-0.246D+00-0.730D-01 0.139D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=3.74D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.88007418424 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -3410.88007418425 IErMin=18 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 7.93D-15 BMatP= 9.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.22D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.38D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.43D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.157D-05 0.577D-05-0.770D-05-0.778D-04 0.476D-04 0.362D-03 Coeff-Com: -0.228D-03-0.125D-02-0.563D-02 0.440D-02 0.276D-01-0.297D-01 Coeff-Com: -0.108D+00 0.428D-01 0.107D+01 Coeff: 0.157D-05 0.577D-05-0.770D-05-0.778D-04 0.476D-04 0.362D-03 Coeff: -0.228D-03-0.125D-02-0.563D-02 0.440D-02 0.276D-01-0.297D-01 Coeff: -0.108D+00 0.428D-01 0.107D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=7.00D-08 DE= 1.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88007418 A.U. after 18 cycles Convg = 0.3972D-08 -V/T = 2.0038 KE= 3.398124748449D+03 PE=-1.006773082180D+04 EE= 2.291986698517D+03 Leave Link 502 at Sat Feb 6 19:37:38 2010, MaxMem= 33554432 cpu: 29.9 (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 19:37:38 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 19:37:38 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 19:37:44 2010, MaxMem= 33554432 cpu: 6.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.51503781D+00 1.07921444D+00-4.45445865D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002415724 0.000388790 -0.000797656 2 17 0.000421723 -0.002489861 0.001986365 3 17 -0.001376129 0.000878263 -0.000832911 4 17 0.000121415 -0.000000452 -0.000477437 5 6 -0.001066188 0.001157100 0.000388892 6 1 0.000351511 -0.000188136 -0.000264994 7 6 -0.001745003 0.000406265 0.000035708 8 1 0.000903861 -0.000678038 -0.000125677 9 1 0.000425842 0.000544470 -0.000577621 10 17 -0.000452757 -0.000018402 0.000665333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489861 RMS 0.000989392 Leave Link 716 at Sat Feb 6 19:37:45 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 0.003159924 RMS 0.000793324 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 = .79332D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 12 14 15 16 DE= -6.58D-04 DEPred=-5.87D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 1.46D-01 DXNew= 7.9978D-01 4.3789D-01 Trust test= 1.12D+00 RLast= 1.46D-01 DXMaxT set to 4.76D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00686 0.02558 0.03033 0.03166 0.03600 Eigenvalues --- 0.04149 0.05079 0.05795 0.07317 0.08481 Eigenvalues --- 0.10919 0.11598 0.13109 0.13684 0.16351 Eigenvalues --- 0.18441 0.18775 0.23689 0.28447 0.30110 Eigenvalues --- 0.42413 0.43977 0.47521 0.514201000.00000 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=-1.90623937D-04 EMin= 6.86107826D-03 Quartic linear search produced a step of 0.17596. Iteration 1 RMS(Cart)= 0.01351405 RMS(Int)= 0.00012883 Iteration 2 RMS(Cart)= 0.00010074 RMS(Int)= 0.00007643 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34162 0.00316 -0.00406 0.02595 0.02189 4.36351 R2 4.24603 0.00146 0.00451 0.00562 0.01013 4.25615 R3 4.26462 0.00020 0.00005 0.00190 0.00195 4.26658 R4 3.52880 0.00085 0.00509 -0.00199 0.00308 3.53189 R5 3.64054 0.00033 -0.00072 0.00474 0.00404 3.64457 R6 2.03793 0.00016 0.00010 0.00024 0.00034 2.03828 R7 2.66762 0.00053 0.00273 -0.00001 0.00273 2.67035 R8 3.50498 0.00076 -0.00018 0.00297 0.00280 3.50777 R9 2.04472 0.00056 0.00066 0.00049 0.00115 2.04587 R10 2.04105 -0.00004 0.00052 0.00130 0.00182 2.04287 A1 1.65962 0.00128 0.00326 0.00961 0.01282 1.67244 A2 1.67942 0.00015 0.00346 0.00111 0.00452 1.68394 A3 1.98435 0.00002 -0.01150 0.00047 -0.01109 1.97326 A4 2.73458 0.00012 -0.01111 0.00148 -0.00970 2.72489 A5 1.95725 -0.00158 -0.00230 -0.00609 -0.00836 1.94889 A6 1.59024 -0.00143 -0.00045 -0.00524 -0.00564 1.58460 A7 1.62494 0.00053 0.00057 0.00854 0.00905 1.63399 A8 1.59433 -0.00014 -0.00057 -0.00234 -0.00298 1.59135 A9 1.96996 -0.00095 -0.00200 -0.00364 -0.00569 1.96427 A10 2.00874 0.00089 0.00085 -0.00161 -0.00077 2.00797 A11 2.16210 -0.00036 -0.00201 -0.00187 -0.00402 2.15808 A12 1.91367 0.00001 0.00280 0.00137 0.00418 1.91785 A13 2.07621 0.00052 0.00057 0.00204 0.00269 2.07889 A14 1.98289 -0.00121 -0.00327 -0.00600 -0.00926 1.97364 A15 1.95541 0.00097 0.00659 0.00440 0.01093 1.96634 A16 2.05512 0.00014 -0.00285 -0.00291 -0.00581 2.04931 A17 2.07009 -0.00011 0.00215 0.00485 0.00691 2.07700 A18 2.05158 0.00002 -0.00170 0.00011 -0.00156 2.05003 D1 1.17655 -0.00005 0.00395 -0.00655 -0.00285 1.17369 D2 -1.03828 0.00001 0.00106 -0.00379 -0.00295 -1.04123 D3 3.03443 0.00062 -0.00009 0.00196 0.00194 3.03637 D4 0.81961 0.00067 -0.00299 0.00473 0.00183 0.82144 D5 -0.53708 -0.00046 0.00118 -0.01168 -0.01047 -0.54756 D6 -2.75191 -0.00040 -0.00172 -0.00892 -0.01058 -2.76248 D7 2.22149 -0.00015 -0.00491 -0.01851 -0.02329 2.19821 D8 -1.68501 -0.00036 -0.00390 -0.01996 -0.02380 -1.70881 D9 -2.21831 -0.00018 -0.00501 -0.00505 -0.01009 -2.22840 D10 0.15837 -0.00039 -0.00400 -0.00650 -0.01060 0.14777 D11 0.31595 -0.00032 -0.00307 -0.01693 -0.02002 0.29593 D12 2.69263 -0.00052 -0.00206 -0.01837 -0.02053 2.67210 D13 -0.00303 0.00017 -0.00135 0.00447 0.00312 0.00009 D14 -2.65431 0.00005 0.00445 0.00006 0.00458 -2.64973 D15 2.55472 0.00055 0.00232 0.00809 0.01038 2.56510 D16 -0.09655 0.00043 0.00812 0.00369 0.01184 -0.08471 Item Value Threshold Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.048560 0.001800 NO RMS Displacement 0.013541 0.001200 NO Predicted change in Energy=-1.109354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:45 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 -1.047159 0.400697 -0.188487 2 17 0 -1.118705 -1.460171 1.176740 3 17 0 -3.088239 0.099927 -1.091927 4 17 0 1.172779 0.333695 -0.594608 5 6 0 -0.944322 2.004783 0.765173 6 1 0 -0.008289 2.114750 1.289719 7 6 0 -1.107979 2.281521 -0.610855 8 1 0 -0.237926 2.622045 -1.157784 9 1 0 -2.077569 2.596534 -0.970453 10 17 0 -2.358827 2.321860 1.924586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309067 0.000000 3 Cl 2.252260 3.385236 0.000000 4 Cl 2.257775 3.406835 4.296307 0.000000 5 C 1.868993 3.493666 3.416677 3.020539 0.000000 6 H 2.490446 3.745110 4.383816 2.849169 1.078609 7 C 1.928625 4.146790 2.985333 2.999358 1.413089 8 H 2.555149 4.784377 3.806535 2.746598 2.139573 9 H 2.548513 4.689000 2.696156 3.978249 2.155648 10 Cl 3.142677 4.049806 3.816855 4.771937 1.856233 6 7 8 9 10 6 H 0.000000 7 C 2.202115 0.000000 8 H 2.510050 1.082627 0.000000 9 H 3.102001 1.081041 1.849333 0.000000 10 Cl 2.443559 2.827491 3.753577 2.921610 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9968050 0.7717907 0.6847085 Leave Link 202 at Sat Feb 6 19:37:45 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.9494930422 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 19:37:45 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:45 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 19:37:45 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= -3411.12419315716 Leave Link 401 at Sat Feb 6 19:37:47 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.88007693880 DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88007693880 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 3.36D-04 BMatP= 3.36D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-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=2.93D-04 MaxDP=3.37D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88015933721 Delta-E= -0.000082398408 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88015933721 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 8.84D-05 BMatP= 3.36D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.227D+00 0.773D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.224D+00 0.776D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=5.06D-03 DE=-8.24D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87940096333 Delta-E= 0.000758373882 Rises=F Damp=F DIIS: error= 6.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88015933721 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 6.37D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 8.84D-05 IDIUse=3 WtCom= 1.11D-01 WtEn= 8.89D-01 Coeff-Com: -0.848D-05 0.806D+00 0.194D+00 Coeff-En: 0.000D+00 0.859D+00 0.141D+00 Coeff: -0.944D-06 0.853D+00 0.147D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=2.70D-03 DE= 7.58D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88013031092 Delta-E= -0.000729347591 Rises=F Damp=F DIIS: error= 1.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.88015933721 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 8.84D-05 IDIUse=3 WtCom= 1.85D-01 WtEn= 8.15D-01 Coeff-Com: -0.480D-02 0.520D+00-0.367D-01 0.522D+00 Coeff-En: 0.000D+00 0.568D+00 0.000D+00 0.432D+00 Coeff: -0.887D-03 0.559D+00-0.679D-02 0.448D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.16D-05 MaxDP=1.45D-03 DE=-7.29D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88021107147 Delta-E= -0.000080760551 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88021107147 IErMin= 5 ErrMin= 6.68D-05 ErrMax= 6.68D-05 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 8.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-03 0.231D-01 0.142D-01-0.603D-01 0.102D+01 Coeff: -0.978D-03 0.231D-01 0.142D-01-0.603D-01 0.102D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.72D-06 MaxDP=1.08D-04 DE=-8.08D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88021133607 Delta-E= -0.000000264597 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88021133607 IErMin= 6 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.564D-01 0.594D-02-0.857D-01 0.496D+00 0.640D+00 Coeff: 0.147D-03-0.564D-01 0.594D-02-0.857D-01 0.496D+00 0.640D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=6.44D-05 DE=-2.65D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88021142032 Delta-E= -0.000000084257 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88021142032 IErMin= 7 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 7.46D-09 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.227D-01-0.576D-02-0.233D-02-0.103D+00 0.187D+00 Coeff-Com: 0.946D+00 Coeff: 0.292D-03-0.227D-01-0.576D-02-0.233D-02-0.103D+00 0.187D+00 Coeff: 0.946D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=7.05D-05 DE=-8.43D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88021146408 Delta-E= -0.000000043760 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88021146408 IErMin= 8 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 7.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-04 0.862D-02-0.327D-02 0.260D-01-0.225D+00-0.137D+00 Coeff-Com: 0.391D+00 0.940D+00 Coeff: 0.899D-04 0.862D-02-0.327D-02 0.260D-01-0.225D+00-0.137D+00 Coeff: 0.391D+00 0.940D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=6.03D-05 DE=-4.38D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88021148366 Delta-E= -0.000000019577 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88021148366 IErMin= 9 ErrMin= 3.81D-06 ErrMax= 3.81D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.830D-04 0.153D-01 0.210D-02 0.128D-01-0.799D-01-0.151D+00 Coeff-Com: -0.194D+00 0.575D+00 0.819D+00 Coeff: -0.830D-04 0.153D-01 0.210D-02 0.128D-01-0.799D-01-0.151D+00 Coeff: -0.194D+00 0.575D+00 0.819D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.76D-05 DE=-1.96D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88021148969 Delta-E= -0.000000006033 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88021148969 IErMin=10 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04 0.159D-02 0.115D-02-0.247D-02 0.192D-01-0.887D-02 Coeff-Com: -0.109D+00-0.272D-01 0.125D+00 0.100D+01 Coeff: -0.315D-04 0.159D-02 0.115D-02-0.247D-02 0.192D-01-0.887D-02 Coeff: -0.109D+00-0.272D-01 0.125D+00 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.46D-07 MaxDP=1.22D-05 DE=-6.03D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88021149033 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88021149033 IErMin=11 ErrMin= 3.39D-07 ErrMax= 3.39D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 5.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-05-0.248D-02 0.197D-03-0.410D-02 0.265D-01 0.265D-01 Coeff-Com: -0.183D-01-0.119D+00-0.111D+00 0.528D+00 0.673D+00 Coeff: 0.380D-05-0.248D-02 0.197D-03-0.410D-02 0.265D-01 0.265D-01 Coeff: -0.183D-01-0.119D+00-0.111D+00 0.528D+00 0.673D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=2.91D-06 DE=-6.37D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88021149039 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88021149039 IErMin=12 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 5.77D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-05-0.116D-02-0.964D-04-0.982D-03 0.555D-02 0.975D-02 Coeff-Com: 0.957D-02-0.297D-01-0.676D-01 0.357D-01 0.272D+00 0.767D+00 Coeff: 0.626D-05-0.116D-02-0.964D-04-0.982D-03 0.555D-02 0.975D-02 Coeff: 0.957D-02-0.297D-01-0.676D-01 0.357D-01 0.272D+00 0.767D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.56D-08 MaxDP=1.22D-06 DE=-6.00D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88021149039 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3410.88021149039 IErMin=13 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 5.47D-13 BMatP= 5.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-05 0.103D-03-0.682D-04 0.497D-03-0.381D-02-0.232D-02 Coeff-Com: 0.782D-02 0.169D-01-0.340D-02-0.101D+00-0.439D-01 0.261D+00 Coeff-Com: 0.868D+00 Coeff: 0.164D-05 0.103D-03-0.682D-04 0.497D-03-0.381D-02-0.232D-02 Coeff: 0.782D-02 0.169D-01-0.340D-02-0.101D+00-0.439D-01 0.261D+00 Coeff: 0.868D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=7.62D-07 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88021149040 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 8.54D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.88021149040 IErMin=14 ErrMin= 8.54D-08 ErrMax= 8.54D-08 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 5.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-06 0.305D-03 0.702D-05 0.330D-03-0.239D-02-0.327D-02 Coeff-Com: -0.677D-03 0.126D-01 0.175D-01-0.376D-01-0.842D-01-0.119D+00 Coeff-Com: 0.280D+00 0.937D+00 Coeff: -0.802D-06 0.305D-03 0.702D-05 0.330D-03-0.239D-02-0.327D-02 Coeff: -0.677D-03 0.126D-01 0.175D-01-0.376D-01-0.842D-01-0.119D+00 Coeff: 0.280D+00 0.937D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=5.43D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.88021149041 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.88021149041 IErMin=15 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 4.96D-14 BMatP= 4.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-06 0.138D-03 0.171D-04 0.705D-04-0.381D-03-0.113D-02 Coeff-Com: -0.216D-02 0.226D-02 0.101D-01 0.553D-02-0.275D-01-0.129D+00 Coeff-Com: -0.101D+00 0.382D+00 0.861D+00 Coeff: -0.874D-06 0.138D-03 0.171D-04 0.705D-04-0.381D-03-0.113D-02 Coeff: -0.216D-02 0.226D-02 0.101D-01 0.553D-02-0.275D-01-0.129D+00 Coeff: -0.101D+00 0.382D+00 0.861D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=3.32D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.88021149041 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3410.88021149041 IErMin=16 ErrMin= 1.89D-08 ErrMax= 1.89D-08 EMaxC= 1.00D-01 BMatC= 2.75D-14 BMatP= 4.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-07-0.813D-04 0.512D-05-0.103D-03 0.783D-03 0.934D-03 Coeff-Com: -0.366D-03-0.405D-02-0.414D-02 0.152D-01 0.297D-01 0.776D-02 Coeff-Com: -0.126D+00-0.290D+00 0.134D+00 0.124D+01 Coeff: 0.768D-07-0.813D-04 0.512D-05-0.103D-03 0.783D-03 0.934D-03 Coeff: -0.366D-03-0.405D-02-0.414D-02 0.152D-01 0.297D-01 0.776D-02 Coeff: -0.126D+00-0.290D+00 0.134D+00 0.124D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.68D-07 DE= 3.64D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.88021149042 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.88021149042 IErMin=17 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 8.72D-15 BMatP= 2.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.99D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.16D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.188D-04-0.254D-04 0.178D-03 0.177D-03-0.757D-04-0.582D-03 Coeff-Com: -0.112D-02 0.163D-02 0.723D-02 0.103D-01-0.102D-01-0.738D-01 Coeff-Com: -0.743D-01 0.175D+00 0.966D+00 Coeff: -0.188D-04-0.254D-04 0.178D-03 0.177D-03-0.757D-04-0.582D-03 Coeff: -0.112D-02 0.163D-02 0.723D-02 0.103D-01-0.102D-01-0.738D-01 Coeff: -0.743D-01 0.175D+00 0.966D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=5.02D-08 DE=-8.19D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88021149 A.U. after 17 cycles Convg = 0.3091D-08 -V/T = 2.0038 KE= 3.398095517340D+03 PE=-1.006410579255D+04 EE= 2.290180570676D+03 Leave Link 502 at Sat Feb 6 19:38:14 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 19:38:14 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 19:38:15 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 19:38:20 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.51494285D+00 1.09133451D+00-4.48568803D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001067215 0.000511363 -0.000761680 2 17 0.000296555 -0.000816892 0.000492469 3 17 -0.000336183 0.000336201 0.000006539 4 17 -0.000208499 -0.000119429 0.000046780 5 6 -0.001472443 0.000548626 -0.000669996 6 1 0.000141547 -0.000036053 0.000124454 7 6 -0.001279991 0.000257821 0.000674762 8 1 0.000489221 -0.000534127 -0.000053461 9 1 0.000886457 -0.000218594 0.000122989 10 17 0.000416120 0.000071084 0.000017144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472443 RMS 0.000575443 Leave Link 716 at Sat Feb 6 19:38:20 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 0.000936108 RMS 0.000383998 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 = .38400D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 DE= -1.37D-04 DEPred=-1.11D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 6.53D-02 DXNew= 7.9978D-01 1.9575D-01 Trust test= 1.24D+00 RLast= 6.53D-02 DXMaxT set to 4.76D-01 Eigenvalues --- 0.00651 0.02616 0.02980 0.03365 0.03700 Eigenvalues --- 0.04115 0.05008 0.05725 0.07352 0.08464 Eigenvalues --- 0.10557 0.11273 0.11661 0.14038 0.16440 Eigenvalues --- 0.17986 0.18747 0.22770 0.28999 0.29966 Eigenvalues --- 0.42993 0.44833 0.47586 0.534031000.00000 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: 17 16 RFO step: Lambda=-1.60853930D-05. DIIS coeffs: 1.33021 -0.33021 Iteration 1 RMS(Cart)= 0.00796610 RMS(Int)= 0.00003518 Iteration 2 RMS(Cart)= 0.00003125 RMS(Int)= 0.00001717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001717 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36351 0.00094 0.00723 0.00596 0.01318 4.37669 R2 4.25615 0.00026 0.00334 -0.00120 0.00214 4.25830 R3 4.26658 -0.00021 0.00065 -0.00227 -0.00163 4.26495 R4 3.53189 0.00044 0.00102 0.00248 0.00349 3.53537 R5 3.64457 -0.00041 0.00133 -0.00280 -0.00147 3.64311 R6 2.03828 0.00018 0.00011 0.00077 0.00088 2.03916 R7 2.67035 -0.00066 0.00090 -0.00083 0.00008 2.67043 R8 3.50777 -0.00029 0.00092 -0.00156 -0.00064 3.50713 R9 2.04587 0.00025 0.00038 0.00053 0.00091 2.04678 R10 2.04287 -0.00090 0.00060 -0.00115 -0.00054 2.04233 A1 1.67244 0.00031 0.00423 -0.00136 0.00288 1.67531 A2 1.68394 -0.00022 0.00149 -0.00428 -0.00280 1.68114 A3 1.97326 0.00040 -0.00366 0.00084 -0.00280 1.97047 A4 2.72489 0.00025 -0.00320 0.00170 -0.00154 2.72335 A5 1.94889 -0.00084 -0.00276 -0.00510 -0.00785 1.94104 A6 1.58460 -0.00046 -0.00186 0.00192 0.00009 1.58469 A7 1.63399 0.00030 0.00299 0.00143 0.00441 1.63840 A8 1.59135 0.00009 -0.00098 -0.00019 -0.00118 1.59017 A9 1.96427 -0.00047 -0.00188 -0.00038 -0.00226 1.96200 A10 2.00797 0.00075 -0.00025 0.00345 0.00320 2.01117 A11 2.15808 -0.00017 -0.00133 -0.00001 -0.00137 2.15671 A12 1.91785 -0.00022 0.00138 -0.00208 -0.00070 1.91715 A13 2.07889 0.00040 0.00089 0.00173 0.00264 2.08153 A14 1.97364 -0.00085 -0.00306 -0.00526 -0.00832 1.96531 A15 1.96634 0.00037 0.00361 -0.00057 0.00302 1.96936 A16 2.04931 0.00007 -0.00192 0.00056 -0.00137 2.04794 A17 2.07700 -0.00024 0.00228 0.00054 0.00281 2.07981 A18 2.05003 0.00022 -0.00051 0.00132 0.00081 2.05083 D1 1.17369 -0.00011 -0.00094 -0.00531 -0.00630 1.16739 D2 -1.04123 -0.00003 -0.00098 -0.00505 -0.00607 -1.04730 D3 3.03637 0.00001 0.00064 -0.00937 -0.00872 3.02765 D4 0.82144 0.00009 0.00061 -0.00911 -0.00849 0.81296 D5 -0.54756 -0.00005 -0.00346 -0.00136 -0.00481 -0.55237 D6 -2.76248 0.00003 -0.00349 -0.00110 -0.00458 -2.76706 D7 2.19821 -0.00007 -0.00769 -0.00966 -0.01732 2.18089 D8 -1.70881 -0.00024 -0.00786 -0.01378 -0.02162 -1.73042 D9 -2.22840 -0.00019 -0.00333 -0.00745 -0.01079 -2.23920 D10 0.14777 -0.00036 -0.00350 -0.01157 -0.01509 0.13268 D11 0.29593 0.00010 -0.00661 0.00056 -0.00605 0.28987 D12 2.67210 -0.00007 -0.00678 -0.00356 -0.01036 2.66174 D13 0.00009 0.00021 0.00103 0.00406 0.00509 0.00518 D14 -2.64973 0.00004 0.00151 -0.00147 0.00005 -2.64968 D15 2.56510 0.00015 0.00343 0.00269 0.00611 2.57122 D16 -0.08471 -0.00002 0.00391 -0.00284 0.00108 -0.08364 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.021453 0.001800 NO RMS Displacement 0.007973 0.001200 NO Predicted change in Energy=-2.650009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:20 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 -1.046462 0.401137 -0.191784 2 17 0 -1.107352 -1.464852 1.178776 3 17 0 -3.095241 0.105707 -1.082298 4 17 0 1.171659 0.335071 -0.603167 5 6 0 -0.949597 2.005164 0.766209 6 1 0 -0.014678 2.113347 1.294063 7 6 0 -1.106136 2.281980 -0.610677 8 1 0 -0.230352 2.615540 -1.153692 9 1 0 -2.071831 2.599543 -0.977573 10 17 0 -2.366245 2.323004 1.922248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.316044 0.000000 3 Cl 2.253395 3.395705 0.000000 4 Cl 2.256913 3.407189 4.299838 0.000000 5 C 1.870839 3.498015 3.410088 3.027231 0.000000 6 H 2.490780 3.743091 4.378079 2.858171 1.079077 7 C 1.927849 4.152215 2.985821 2.996474 1.413133 8 H 2.548506 4.781123 3.809455 2.732993 2.139133 9 H 2.549870 4.700997 2.697695 3.973441 2.157190 10 Cl 3.147147 4.060223 3.804621 4.779787 1.855894 6 7 8 9 10 6 H 0.000000 7 C 2.201761 0.000000 8 H 2.508031 1.083109 0.000000 9 H 3.102998 1.080752 1.849951 0.000000 10 Cl 2.443039 2.829359 3.756198 2.927818 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9984748 0.7687414 0.6833390 Leave Link 202 at Sat Feb 6 19:38:20 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.2398528758 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 19:38:21 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:21 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 19:38:21 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= -3411.12423701862 Leave Link 401 at Sat Feb 6 19:38:23 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.88018547195 DIIS: error= 6.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88018547195 IErMin= 1 ErrMin= 6.03D-04 ErrMax= 6.03D-04 EMaxC= 1.00D-01 BMatC= 9.53D-05 BMatP= 9.53D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=1.65D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88023803274 Delta-E= -0.000052560790 Rises=F Damp=F DIIS: error= 4.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88023803274 IErMin= 2 ErrMin= 4.28D-04 ErrMax= 4.28D-04 EMaxC= 1.00D-01 BMatC= 7.54D-06 BMatP= 9.53D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.28D-03 Coeff-Com: 0.715D-01 0.929D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.712D-01 0.929D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.86D-03 DE=-5.26D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88013926875 Delta-E= 0.000098763996 Rises=F Damp=F DIIS: error= 2.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88023803274 IErMin= 2 ErrMin= 4.28D-04 ErrMax= 2.29D-03 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 7.54D-06 IDIUse=3 WtCom= 1.73D-01 WtEn= 8.27D-01 Coeff-Com: -0.797D-02 0.845D+00 0.163D+00 Coeff-En: 0.000D+00 0.892D+00 0.108D+00 Coeff: -0.138D-02 0.883D+00 0.118D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.78D-05 MaxDP=1.00D-03 DE= 9.88D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88023485023 Delta-E= -0.000095581478 Rises=F Damp=F DIIS: error= 6.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.88023803274 IErMin= 2 ErrMin= 4.28D-04 ErrMax= 6.46D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 7.54D-06 IDIUse=3 WtCom= 2.82D-01 WtEn= 7.18D-01 Coeff-Com: -0.735D-02 0.462D+00-0.938D-01 0.639D+00 Coeff-En: 0.000D+00 0.577D+00 0.000D+00 0.423D+00 Coeff: -0.208D-02 0.545D+00-0.265D-01 0.484D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=6.45D-04 DE=-9.56D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88024365731 Delta-E= -0.000008807085 Rises=F Damp=F DIIS: error= 9.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88024365731 IErMin= 5 ErrMin= 9.39D-05 ErrMax= 9.39D-05 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 7.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-03-0.584D-01 0.100D+00-0.220D+00 0.118D+01 Coeff: -0.474D-03-0.584D-01 0.100D+00-0.220D+00 0.118D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.34D-06 MaxDP=1.19D-04 DE=-8.81D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88024397306 Delta-E= -0.000000315749 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88024397306 IErMin= 6 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 9.48D-09 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-03-0.828D-01 0.570D-01-0.177D+00 0.553D+00 0.649D+00 Coeff: 0.642D-03-0.828D-01 0.570D-01-0.177D+00 0.553D+00 0.649D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=5.80D-05 DE=-3.16D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88024401501 Delta-E= -0.000000041953 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88024401501 IErMin= 7 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 9.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.601D-02-0.188D-01 0.248D-01-0.248D+00 0.203D+00 Coeff-Com: 0.105D+01 Coeff: 0.412D-03-0.601D-02-0.188D-01 0.248D-01-0.248D+00 0.203D+00 Coeff: 0.105D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=7.36D-05 DE=-4.20D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88024404241 Delta-E= -0.000000027399 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88024404241 IErMin= 8 ErrMin= 5.54D-06 ErrMax= 5.54D-06 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-04 0.217D-01-0.218D-01 0.567D-01-0.238D+00-0.103D+00 Coeff-Com: 0.326D+00 0.959D+00 Coeff: -0.281D-04 0.217D-01-0.218D-01 0.567D-01-0.238D+00-0.103D+00 Coeff: 0.326D+00 0.959D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=4.62D-05 DE=-2.74D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88024405047 Delta-E= -0.000000008062 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88024405047 IErMin= 9 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-03 0.169D-01-0.778D-02 0.293D-01-0.714D-01-0.133D+00 Coeff-Com: -0.151D+00 0.575D+00 0.742D+00 Coeff: -0.190D-03 0.169D-01-0.778D-02 0.293D-01-0.714D-01-0.133D+00 Coeff: -0.151D+00 0.575D+00 0.742D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.53D-05 DE=-8.06D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88024405249 Delta-E= -0.000000002019 Rises=F Damp=F DIIS: error= 7.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88024405249 IErMin=10 ErrMin= 7.22D-07 ErrMax= 7.22D-07 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-04-0.150D-02 0.366D-02-0.682D-02 0.410D-01-0.273D-02 Coeff-Com: -0.995D-01-0.109D+00 0.167D+00 0.101D+01 Coeff: -0.309D-04-0.150D-02 0.366D-02-0.682D-02 0.410D-01-0.273D-02 Coeff: -0.995D-01-0.109D+00 0.167D+00 0.101D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=8.36D-06 DE=-2.02D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88024405271 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88024405271 IErMin=11 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 8.63D-12 BMatP= 3.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-05-0.261D-02 0.242D-02-0.596D-02 0.266D-01 0.128D-01 Coeff-Com: -0.328D-01-0.117D+00-0.102D-02 0.538D+00 0.579D+00 Coeff: 0.634D-05-0.261D-02 0.242D-02-0.596D-02 0.266D-01 0.128D-01 Coeff: -0.328D-01-0.117D+00-0.102D-02 0.538D+00 0.579D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.94D-08 MaxDP=1.48D-06 DE=-2.16D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88024405272 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88024405272 IErMin=12 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 7.61D-13 BMatP= 8.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-05-0.425D-03-0.380D-04-0.185D-03 0.624D-04 0.407D-02 Coeff-Com: 0.816D-02-0.103D-01-0.393D-01-0.351D-01 0.174D+00 0.899D+00 Coeff: 0.603D-05-0.425D-03-0.380D-04-0.185D-03 0.624D-04 0.407D-02 Coeff: 0.816D-02-0.103D-01-0.393D-01-0.351D-01 0.174D+00 0.899D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=5.25D-07 DE=-1.18D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88024405273 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.72D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.88024405273 IErMin=13 ErrMin= 6.72D-08 ErrMax= 6.72D-08 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 7.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.857D-06 0.316D-03-0.427D-03 0.974D-03-0.490D-02-0.695D-03 Coeff-Com: 0.102D-01 0.144D-01-0.165D-01-0.102D+00-0.219D-01 0.409D+00 Coeff-Com: 0.711D+00 Coeff: 0.857D-06 0.316D-03-0.427D-03 0.974D-03-0.490D-02-0.695D-03 Coeff: 0.102D-01 0.144D-01-0.165D-01-0.102D+00-0.219D-01 0.409D+00 Coeff: 0.711D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.74D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88024405273 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3410.88024405273 IErMin=14 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.94D-14 BMatP= 3.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-05 0.242D-03-0.134D-03 0.376D-03-0.186D-02-0.148D-02 Coeff-Com: 0.215D-02 0.850D-02 0.401D-02-0.364D-01-0.595D-01-0.318D-01 Coeff-Com: 0.320D+00 0.796D+00 Coeff: -0.117D-05 0.242D-03-0.134D-03 0.376D-03-0.186D-02-0.148D-02 Coeff: 0.215D-02 0.850D-02 0.401D-02-0.364D-01-0.595D-01-0.318D-01 Coeff: 0.320D+00 0.796D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=1.02D-07 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88024405 A.U. after 14 cycles Convg = 0.8414D-08 -V/T = 2.0038 KE= 3.398088723774D+03 PE=-1.006267956205D+04 EE= 2.289470741350D+03 Leave Link 502 at Sat Feb 6 19:38:46 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 19:38:46 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 19:38:46 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 19:38:52 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.51368811D+00 1.09766687D+00-4.55866819D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000404585 -0.000000243 0.000456579 2 17 0.000178826 0.000063075 -0.000228968 3 17 0.000079142 0.000220057 0.000061404 4 17 -0.000070625 -0.000126205 0.000000863 5 6 -0.001044220 0.000199846 -0.000857884 6 1 -0.000077659 -0.000107876 -0.000025101 7 6 -0.000782210 0.000085045 0.000322759 8 1 0.000122819 -0.000223313 0.000180677 9 1 0.000674182 -0.000158028 0.000264786 10 17 0.000515160 0.000047643 -0.000175115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044220 RMS 0.000369382 Leave Link 716 at Sat Feb 6 19:38:52 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 0.000842079 RMS 0.000264627 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 = .26463D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 18 DE= -3.26D-05 DEPred=-2.65D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 4.48D-02 DXNew= 7.9978D-01 1.3445D-01 Trust test= 1.23D+00 RLast= 4.48D-02 DXMaxT set to 4.76D-01 Eigenvalues --- 0.00598 0.02608 0.02975 0.03245 0.03661 Eigenvalues --- 0.04115 0.05274 0.05607 0.07463 0.08454 Eigenvalues --- 0.09869 0.11012 0.11710 0.13765 0.16434 Eigenvalues --- 0.18414 0.18746 0.22100 0.28908 0.30146 Eigenvalues --- 0.43151 0.43819 0.47559 0.498921000.00000 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: 18 17 16 RFO step: Lambda=-6.27573690D-06. DIIS coeffs: 1.28929 -0.27990 -0.00939 Iteration 1 RMS(Cart)= 0.00446312 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37669 -0.00019 0.00402 -0.00077 0.00325 4.37994 R2 4.25830 -0.00012 0.00072 -0.00157 -0.00086 4.25744 R3 4.26495 -0.00006 -0.00045 -0.00043 -0.00088 4.26407 R4 3.53537 -0.00013 0.00104 -0.00187 -0.00084 3.53453 R5 3.64311 -0.00016 -0.00039 0.00220 0.00181 3.64492 R6 2.03916 -0.00009 0.00026 -0.00025 0.00001 2.03917 R7 2.67043 -0.00084 0.00005 -0.00199 -0.00194 2.66850 R8 3.50713 -0.00049 -0.00016 -0.00173 -0.00189 3.50524 R9 2.04678 -0.00006 0.00027 -0.00025 0.00003 2.04681 R10 2.04233 -0.00074 -0.00014 -0.00132 -0.00146 2.04087 A1 1.67531 0.00014 0.00095 0.00091 0.00186 1.67717 A2 1.68114 -0.00021 -0.00077 -0.00084 -0.00161 1.67953 A3 1.97047 0.00048 -0.00091 0.00218 0.00128 1.97175 A4 2.72335 0.00028 -0.00054 0.00184 0.00129 2.72464 A5 1.94104 -0.00045 -0.00235 -0.00220 -0.00456 1.93649 A6 1.58469 -0.00025 -0.00003 -0.00071 -0.00073 1.58396 A7 1.63840 0.00024 0.00136 0.00254 0.00390 1.64230 A8 1.59017 0.00014 -0.00037 0.00011 -0.00026 1.58991 A9 1.96200 -0.00038 -0.00071 -0.00199 -0.00270 1.95930 A10 2.01117 0.00043 0.00092 0.00210 0.00302 2.01419 A11 2.15671 -0.00010 -0.00043 -0.00059 -0.00102 2.15569 A12 1.91715 -0.00010 -0.00016 -0.00118 -0.00134 1.91581 A13 2.08153 0.00014 0.00079 0.00104 0.00182 2.08335 A14 1.96531 -0.00042 -0.00249 -0.00172 -0.00422 1.96110 A15 1.96936 0.00029 0.00098 0.00155 0.00252 1.97188 A16 2.04794 0.00000 -0.00045 -0.00106 -0.00152 2.04643 A17 2.07981 -0.00012 0.00088 -0.00024 0.00064 2.08044 A18 2.05083 0.00012 0.00022 0.00145 0.00167 2.05251 D1 1.16739 -0.00013 -0.00185 -0.00231 -0.00417 1.16322 D2 -1.04730 -0.00002 -0.00178 -0.00070 -0.00248 -1.04979 D3 3.02765 0.00004 -0.00250 -0.00128 -0.00378 3.02387 D4 0.81296 0.00015 -0.00244 0.00034 -0.00209 0.81086 D5 -0.55237 -0.00007 -0.00149 -0.00280 -0.00429 -0.55666 D6 -2.76706 0.00005 -0.00142 -0.00118 -0.00260 -2.76967 D7 2.18089 -0.00007 -0.00523 -0.00508 -0.01030 2.17059 D8 -1.73042 -0.00003 -0.00648 -0.00308 -0.00956 -1.73998 D9 -2.23920 -0.00011 -0.00322 -0.00315 -0.00637 -2.24556 D10 0.13268 -0.00007 -0.00447 -0.00115 -0.00562 0.12705 D11 0.28987 -0.00006 -0.00194 -0.00458 -0.00651 0.28336 D12 2.66174 -0.00002 -0.00319 -0.00258 -0.00577 2.65597 D13 0.00518 0.00008 0.00150 0.00089 0.00239 0.00757 D14 -2.64968 0.00006 0.00006 0.00016 0.00022 -2.64946 D15 2.57122 -0.00007 0.00187 -0.00096 0.00090 2.57212 D16 -0.08364 -0.00010 0.00042 -0.00169 -0.00127 -0.08491 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.012833 0.001800 NO RMS Displacement 0.004464 0.001200 NO Predicted change in Energy=-8.280407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:52 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 -1.045996 0.400885 -0.191348 2 17 0 -1.100561 -1.467848 1.178646 3 17 0 -3.096757 0.108148 -1.077030 4 17 0 1.170554 0.334069 -0.608484 5 6 0 -0.953555 2.005223 0.765695 6 1 0 -0.019450 2.112037 1.295282 7 6 0 -1.105686 2.282649 -0.610511 8 1 0 -0.226438 2.612751 -1.150061 9 1 0 -2.068847 2.601906 -0.980316 10 17 0 -2.369498 2.325824 1.920233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.317762 0.000000 3 Cl 2.252942 3.399505 0.000000 4 Cl 2.256449 3.405687 4.298897 0.000000 5 C 1.870395 3.500623 3.404092 3.031990 0.000000 6 H 2.488354 3.741387 4.371871 2.863845 1.079085 7 C 1.928807 4.155398 2.985039 2.996371 1.412109 8 H 2.546204 4.778938 3.810131 2.727138 2.137267 9 H 2.552095 4.707610 2.699033 3.971784 2.156029 10 Cl 3.148940 4.068427 3.798760 4.784712 1.854895 6 7 8 9 10 6 H 0.000000 7 C 2.200242 0.000000 8 H 2.504648 1.083124 0.000000 9 H 3.101346 1.079982 1.850244 0.000000 10 Cl 2.441105 2.829089 3.755227 2.929129 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0003370 0.7672338 0.6825739 Leave Link 202 at Sat Feb 6 19:38:52 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1043663706 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 19:38:52 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:52 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 19:38:52 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 19:38:53 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.88023616385 DIIS: error= 3.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88023616385 IErMin= 1 ErrMin= 3.14D-04 ErrMax= 3.14D-04 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.12D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88025290645 Delta-E= -0.000016742604 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88025290645 IErMin= 2 ErrMin= 2.00D-04 ErrMax= 2.00D-04 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: 0.697D-01 0.930D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.696D-01 0.930D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.86D-05 MaxDP=1.14D-03 DE=-1.67D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88022831938 Delta-E= 0.000024587066 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88025290645 IErMin= 2 ErrMin= 2.00D-04 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 2.02D-06 IDIUse=3 WtCom= 2.29D-01 WtEn= 7.71D-01 Coeff-Com: -0.320D-02 0.838D+00 0.165D+00 Coeff-En: 0.000D+00 0.883D+00 0.117D+00 Coeff: -0.734D-03 0.873D+00 0.128D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=5.52D-04 DE= 2.46D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88025304104 Delta-E= -0.000024721656 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.88025304104 IErMin= 2 ErrMin= 2.00D-04 ErrMax= 2.34D-04 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 2.02D-06 IDIUse=3 WtCom= 3.95D-01 WtEn= 6.05D-01 Coeff-Com: -0.817D-02 0.503D+00-0.180D-01 0.523D+00 Coeff-En: 0.000D+00 0.485D+00 0.000D+00 0.515D+00 Coeff: -0.323D-02 0.492D+00-0.711D-02 0.518D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=3.85D-04 DE=-2.47D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88025463136 Delta-E= -0.000001590316 Rises=F Damp=F DIIS: error= 6.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88025463136 IErMin= 5 ErrMin= 6.86D-05 ErrMax= 6.86D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 2.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02-0.534D-03 0.380D-01 0.741D-01 0.890D+00 Coeff: -0.141D-02-0.534D-03 0.380D-01 0.741D-01 0.890D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=7.04D-05 DE=-1.59D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88025478763 Delta-E= -0.000000156277 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88025478763 IErMin= 6 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-03-0.749D-01 0.182D-01-0.608D-01 0.256D+00 0.860D+00 Coeff: 0.786D-03-0.749D-01 0.182D-01-0.608D-01 0.256D+00 0.860D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=5.18D-05 DE=-1.56D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88025481601 Delta-E= -0.000000028382 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88025481601 IErMin= 7 ErrMin= 7.73D-06 ErrMax= 7.73D-06 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-03-0.287D-01-0.870D-02-0.441D-01-0.197D+00 0.328D+00 Coeff-Com: 0.950D+00 Coeff: 0.841D-03-0.287D-01-0.870D-02-0.441D-01-0.197D+00 0.328D+00 Coeff: 0.950D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=4.75D-05 DE=-2.84D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88025483106 Delta-E= -0.000000015041 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88025483106 IErMin= 8 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 5.25D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-04 0.264D-01-0.147D-01 0.930D-02-0.237D+00-0.236D+00 Coeff-Com: 0.473D+00 0.980D+00 Coeff: -0.515D-04 0.264D-01-0.147D-01 0.930D-02-0.237D+00-0.236D+00 Coeff: 0.473D+00 0.980D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=3.88D-05 DE=-1.50D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88025483637 Delta-E= -0.000000005313 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88025483637 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 5.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.180D-01-0.396D-02 0.119D-01-0.660D-01-0.172D+00 Coeff-Com: 0.866D-02 0.491D+00 0.712D+00 Coeff: -0.193D-03 0.180D-01-0.396D-02 0.119D-01-0.660D-01-0.172D+00 Coeff: 0.866D-02 0.491D+00 0.712D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.74D-07 MaxDP=9.73D-06 DE=-5.31D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88025483681 Delta-E= -0.000000000440 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88025483681 IErMin=10 ErrMin= 2.87D-07 ErrMax= 2.87D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-04 0.373D-02 0.723D-03 0.352D-02 0.670D-02-0.320D-01 Coeff-Com: -0.672D-01 0.561D-01 0.289D+00 0.740D+00 Coeff: -0.757D-04 0.373D-02 0.723D-03 0.352D-02 0.670D-02-0.320D-01 Coeff: -0.672D-01 0.561D-01 0.289D+00 0.740D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.98D-06 DE=-4.40D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88025483686 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88025483686 IErMin=11 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-05-0.196D-02 0.101D-02-0.627D-03 0.165D-01 0.210D-01 Coeff-Com: -0.316D-01-0.767D-01-0.139D-01 0.324D+00 0.762D+00 Coeff: 0.410D-05-0.196D-02 0.101D-02-0.627D-03 0.165D-01 0.210D-01 Coeff: -0.316D-01-0.767D-01-0.139D-01 0.324D+00 0.762D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.51D-08 MaxDP=8.87D-07 DE=-4.73D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88025483685 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 7.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3410.88025483686 IErMin=12 ErrMin= 7.78D-08 ErrMax= 7.78D-08 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-05-0.864D-03 0.294D-03-0.408D-03 0.548D-02 0.862D-02 Coeff-Com: -0.609D-02-0.300D-01-0.218D-01 0.569D-01 0.256D+00 0.732D+00 Coeff: 0.498D-05-0.864D-03 0.294D-03-0.408D-03 0.548D-02 0.862D-02 Coeff: -0.609D-02-0.300D-01-0.218D-01 0.569D-01 0.256D+00 0.732D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=3.25D-07 DE= 6.37D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88025483686 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -3410.88025483686 IErMin=13 ErrMin= 5.83D-08 ErrMax= 5.83D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 2.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-05 0.314D-03-0.227D-03 0.405D-04-0.342D-02-0.373D-02 Coeff-Com: 0.920D-02 0.130D-01-0.715D-02-0.991D-01-0.165D+00 0.400D+00 Coeff-Com: 0.856D+00 Coeff: 0.110D-05 0.314D-03-0.227D-03 0.405D-04-0.342D-02-0.373D-02 Coeff: 0.920D-02 0.130D-01-0.715D-02-0.991D-01-0.165D+00 0.400D+00 Coeff: 0.856D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=3.85D-07 DE=-6.37D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88025483686 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.88025483686 IErMin=14 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-05 0.327D-03-0.946D-04 0.210D-03-0.177D-02-0.307D-02 Coeff-Com: 0.205D-02 0.102D-01 0.660D-02-0.241D-01-0.103D+00-0.175D+00 Coeff-Com: -0.214D-02 0.129D+01 Coeff: -0.230D-05 0.327D-03-0.946D-04 0.210D-03-0.177D-02-0.307D-02 Coeff: 0.205D-02 0.102D-01 0.660D-02-0.241D-01-0.103D+00-0.175D+00 Coeff: -0.214D-02 0.129D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=3.30D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.88025483685 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3410.88025483686 IErMin=15 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 8.80D-15 BMatP= 2.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-05 0.109D-03-0.666D-05 0.113D-03-0.174D-03-0.772D-03 Coeff-Com: -0.750D-03 0.216D-02 0.456D-02 0.899D-02-0.147D-01-0.162D+00 Coeff-Com: -0.201D+00 0.625D+00 0.739D+00 Coeff: -0.160D-05 0.109D-03-0.666D-05 0.113D-03-0.174D-03-0.772D-03 Coeff: -0.750D-03 0.216D-02 0.456D-02 0.899D-02-0.147D-01-0.162D+00 Coeff: -0.201D+00 0.625D+00 0.739D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=1.16D-07 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88025484 A.U. after 15 cycles Convg = 0.6605D-08 -V/T = 2.0038 KE= 3.398093404575D+03 PE=-1.006241219147D+04 EE= 2.289334165692D+03 Leave Link 502 at Sat Feb 6 19:39:17 2010, MaxMem= 33554432 cpu: 24.0 (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 19:39:17 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 19:39:17 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 19:39:23 2010, MaxMem= 33554432 cpu: 5.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.50942900D+00 1.10013936D+00-4.55369973D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000147297 -0.000166805 0.000442590 2 17 0.000083819 0.000316151 -0.000402673 3 17 0.000023888 0.000116930 0.000076412 4 17 0.000037991 -0.000062172 0.000049274 5 6 -0.000520196 0.000158205 -0.000177230 6 1 0.000005778 -0.000102048 -0.000039138 7 6 -0.000256165 -0.000137398 0.000039411 8 1 0.000000452 -0.000079232 0.000068516 9 1 0.000224214 -0.000075992 0.000022710 10 17 0.000252922 0.000032360 -0.000079872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520196 RMS 0.000192038 Leave Link 716 at Sat Feb 6 19:39:23 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 0.000498000 RMS 0.000148903 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 = .14890D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 18 19 DE= -1.08D-05 DEPred=-8.28D-06 R= 1.30D+00 SS= 1.41D+00 RLast= 2.33D-02 DXNew= 7.9978D-01 7.0005D-02 Trust test= 1.30D+00 RLast= 2.33D-02 DXMaxT set to 4.76D-01 Eigenvalues --- 0.00594 0.02571 0.03033 0.03252 0.03663 Eigenvalues --- 0.03941 0.04892 0.05675 0.07432 0.08366 Eigenvalues --- 0.10371 0.11001 0.11749 0.13622 0.15372 Eigenvalues --- 0.18349 0.18820 0.20369 0.27447 0.30403 Eigenvalues --- 0.41721 0.45519 0.47533 0.487721000.00000 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: 19 18 17 16 RFO step: Lambda=-2.49236568D-06. DIIS coeffs: 1.53333 -0.41817 -0.24167 0.12651 Iteration 1 RMS(Cart)= 0.00354218 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00000600 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37994 -0.00050 0.00048 -0.00119 -0.00071 4.37922 R2 4.25744 -0.00007 -0.00149 0.00012 -0.00137 4.25607 R3 4.26407 0.00003 -0.00090 0.00085 -0.00005 4.26402 R4 3.53453 -0.00004 -0.00044 0.00042 -0.00001 3.53452 R5 3.64492 -0.00022 0.00029 -0.00049 -0.00021 3.64471 R6 2.03917 -0.00002 0.00007 0.00010 0.00017 2.03934 R7 2.66850 -0.00019 -0.00137 0.00014 -0.00123 2.66727 R8 3.50524 -0.00024 -0.00143 -0.00025 -0.00168 3.50356 R9 2.04681 -0.00006 -0.00002 -0.00005 -0.00007 2.04673 R10 2.04087 -0.00023 -0.00107 0.00042 -0.00065 2.04022 A1 1.67717 0.00003 -0.00030 -0.00033 -0.00064 1.67654 A2 1.67953 -0.00015 -0.00175 -0.00042 -0.00216 1.67737 A3 1.97175 0.00033 0.00176 0.00211 0.00388 1.97563 A4 2.72464 0.00031 0.00174 0.00208 0.00383 2.72846 A5 1.93649 -0.00025 -0.00228 -0.00162 -0.00390 1.93259 A6 1.58396 -0.00017 0.00033 -0.00135 -0.00102 1.58294 A7 1.64230 0.00005 0.00144 0.00054 0.00199 1.64429 A8 1.58991 0.00005 0.00010 0.00056 0.00067 1.59058 A9 1.95930 -0.00017 -0.00098 -0.00172 -0.00270 1.95660 A10 2.01419 0.00023 0.00208 0.00055 0.00263 2.01682 A11 2.15569 -0.00004 -0.00019 -0.00032 -0.00049 2.15519 A12 1.91581 -0.00006 -0.00132 0.00049 -0.00083 1.91498 A13 2.08335 0.00010 0.00093 0.00066 0.00158 2.08493 A14 1.96110 -0.00019 -0.00204 -0.00036 -0.00240 1.95870 A15 1.97188 0.00013 0.00031 -0.00036 -0.00005 1.97183 A16 2.04643 -0.00001 -0.00023 -0.00036 -0.00059 2.04584 A17 2.08044 -0.00002 -0.00021 0.00044 0.00023 2.08067 A18 2.05251 0.00003 0.00118 0.00019 0.00136 2.05387 D1 1.16322 -0.00006 -0.00259 0.00045 -0.00211 1.16112 D2 -1.04979 -0.00003 -0.00165 0.00084 -0.00078 -1.05057 D3 3.02387 0.00001 -0.00326 0.00026 -0.00302 3.02086 D4 0.81086 0.00004 -0.00233 0.00064 -0.00169 0.80917 D5 -0.55666 0.00004 -0.00152 0.00038 -0.00115 -0.55781 D6 -2.76967 0.00006 -0.00058 0.00077 0.00018 -2.76949 D7 2.17059 0.00001 -0.00454 0.00142 -0.00314 2.16745 D8 -1.73998 -0.00002 -0.00458 0.00095 -0.00364 -1.74362 D9 -2.24556 -0.00010 -0.00336 -0.00116 -0.00452 -2.25008 D10 0.12705 -0.00012 -0.00339 -0.00163 -0.00501 0.12205 D11 0.28336 0.00005 -0.00164 -0.00041 -0.00205 0.28131 D12 2.65597 0.00002 -0.00167 -0.00088 -0.00254 2.65343 D13 0.00757 -0.00003 0.00147 -0.00206 -0.00059 0.00698 D14 -2.64946 -0.00004 -0.00046 -0.00268 -0.00314 -2.65260 D15 2.57212 -0.00004 -0.00013 -0.00017 -0.00030 2.57182 D16 -0.08491 -0.00004 -0.00205 -0.00079 -0.00285 -0.08775 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.011414 0.001800 NO RMS Displacement 0.003542 0.001200 NO Predicted change in Energy=-3.779589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:23 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 -1.045303 0.401209 -0.190602 2 17 0 -1.096820 -1.471700 1.173155 3 17 0 -3.097869 0.110736 -1.070990 4 17 0 1.171176 0.333430 -0.607812 5 6 0 -0.956082 2.006359 0.765375 6 1 0 -0.022141 2.111799 1.295708 7 6 0 -1.105682 2.282634 -0.610673 8 1 0 -0.224798 2.610749 -1.148686 9 1 0 -2.067990 2.600744 -0.982683 10 17 0 -2.370728 2.329683 1.919314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.317386 0.000000 3 Cl 2.252218 3.397718 0.000000 4 Cl 2.256422 3.402079 4.299869 0.000000 5 C 1.870389 3.504709 3.398952 3.034725 0.000000 6 H 2.486382 3.743184 4.366420 2.865308 1.079174 7 C 1.928695 4.156578 2.982925 2.997247 1.411459 8 H 2.544252 4.776793 3.809283 2.725338 2.136280 9 H 2.551711 4.709098 2.696032 3.971578 2.155305 10 Cl 3.150794 4.078003 3.793993 4.787115 1.854006 6 7 8 9 10 6 H 0.000000 7 C 2.199440 0.000000 8 H 2.503015 1.083085 0.000000 9 H 3.100908 1.079639 1.850679 0.000000 10 Cl 2.439717 2.829026 3.754549 2.930309 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0023796 0.7668432 0.6814674 Leave Link 202 at Sat Feb 6 19:39:23 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1595480682 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 19:39:23 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:24 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 19:39:24 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. Leave Link 401 at Sat Feb 6 19:39:24 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.88024980718 DIIS: error= 2.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88024980718 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 2.90D-04 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.04D-05 MaxDP=8.18D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88025761790 Delta-E= -0.000007810717 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88025761790 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 3.26D-04 EMaxC= 1.00D-01 BMatC= 4.14D-06 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: 0.183D+00 0.817D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.182D+00 0.818D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=1.21D-03 DE=-7.81D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88021673615 Delta-E= 0.000040881748 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88025761790 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 1.49D-03 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 4.14D-06 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-01 Coeff-Com: -0.299D-02 0.819D+00 0.184D+00 Coeff-En: 0.000D+00 0.869D+00 0.131D+00 Coeff: -0.616D-03 0.859D+00 0.142D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=6.62D-04 DE= 4.09D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88025673971 Delta-E= -0.000040003565 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.88025761790 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 4.09D-04 EMaxC= 1.00D-01 BMatC= 6.31D-06 BMatP= 4.14D-06 IDIUse=3 WtCom= 3.31D-01 WtEn= 6.69D-01 Coeff-Com: -0.570D-02 0.506D+00-0.351D-01 0.534D+00 Coeff-En: 0.000D+00 0.546D+00 0.000D+00 0.454D+00 Coeff: -0.189D-02 0.533D+00-0.116D-01 0.480D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=3.52D-04 DE=-4.00D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88026027705 Delta-E= -0.000003537340 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88026027705 IErMin= 5 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 4.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-03-0.321D-01 0.107D-01-0.101D-01 0.103D+01 Coeff: -0.760D-03-0.321D-01 0.107D-01-0.101D-01 0.103D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=6.26D-05 DE=-3.54D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88026034024 Delta-E= -0.000000063186 Rises=F Damp=F DIIS: error= 9.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88026034024 IErMin= 6 ErrMin= 9.11D-06 ErrMax= 9.11D-06 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-03-0.845D-01-0.585D-03-0.711D-01 0.150D+00 0.101D+01 Coeff: 0.807D-03-0.845D-01-0.585D-03-0.711D-01 0.150D+00 0.101D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=5.16D-05 DE=-6.32D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88026036603 Delta-E= -0.000000025790 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88026036603 IErMin= 7 ErrMin= 5.59D-06 ErrMax= 5.59D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-03-0.282D-01-0.516D-02-0.288D-01-0.311D+00 0.510D+00 Coeff-Com: 0.862D+00 Coeff: 0.677D-03-0.282D-01-0.516D-02-0.288D-01-0.311D+00 0.510D+00 Coeff: 0.862D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=4.25D-05 DE=-2.58D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88026037750 Delta-E= -0.000000011474 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88026037750 IErMin= 8 ErrMin= 2.76D-06 ErrMax= 2.76D-06 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.347D-01 0.323D-03 0.226D-01-0.229D+00-0.288D+00 Coeff-Com: 0.405D+00 0.105D+01 Coeff: -0.154D-03 0.347D-01 0.323D-03 0.226D-01-0.229D+00-0.288D+00 Coeff: 0.405D+00 0.105D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.65D-05 DE=-1.15D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88026038135 Delta-E= -0.000000003845 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88026038135 IErMin= 9 ErrMin= 5.70D-07 ErrMax= 5.70D-07 EMaxC= 1.00D-01 BMatC= 4.16D-11 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.149D-01 0.104D-02 0.108D-01-0.435D-01-0.148D+00 Coeff-Com: 0.409D-01 0.362D+00 0.763D+00 Coeff: -0.127D-03 0.149D-01 0.104D-02 0.108D-01-0.435D-01-0.148D+00 Coeff: 0.409D-01 0.362D+00 0.763D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=5.66D-06 DE=-3.85D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88026038148 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88026038148 IErMin=10 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 4.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-04-0.141D-02-0.157D-03 0.293D-03 0.264D-01 0.525D-02 Coeff-Com: -0.542D-01-0.732D-01 0.196D+00 0.901D+00 Coeff: -0.143D-04-0.141D-02-0.157D-03 0.293D-03 0.264D-01 0.525D-02 Coeff: -0.542D-01-0.732D-01 0.196D+00 0.901D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.74D-06 DE=-1.31D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88026038149 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88026038149 IErMin=11 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 5.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-05-0.235D-02-0.160D-03-0.101D-02 0.194D-01 0.198D-01 Coeff-Com: -0.340D-01-0.844D-01 0.231D-01 0.507D+00 0.553D+00 Coeff: 0.476D-05-0.235D-02-0.160D-03-0.101D-02 0.194D-01 0.198D-01 Coeff: -0.340D-01-0.844D-01 0.231D-01 0.507D+00 0.553D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=4.82D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88026038149 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.61D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88026038149 IErMin=12 ErrMin= 9.61D-08 ErrMax= 9.61D-08 EMaxC= 1.00D-01 BMatC= 4.36D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-05-0.103D-03 0.119D-03-0.430D-03-0.273D-02 0.128D-02 Coeff-Com: 0.882D-02 0.207D-02-0.501D-01-0.143D+00 0.118D+00 0.107D+01 Coeff: 0.429D-05-0.103D-03 0.119D-03-0.430D-03-0.273D-02 0.128D-02 Coeff: 0.882D-02 0.207D-02-0.501D-01-0.143D+00 0.118D+00 0.107D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=5.37D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88026038150 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.88026038150 IErMin=13 ErrMin= 5.52D-08 ErrMax= 5.52D-08 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 4.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-05 0.731D-03-0.187D-04 0.428D-03-0.618D-02-0.546D-02 Coeff-Com: 0.118D-01 0.237D-01-0.188D-01-0.171D+00-0.145D+00 0.211D+00 Coeff-Com: 0.110D+01 Coeff: -0.143D-05 0.731D-03-0.187D-04 0.428D-03-0.618D-02-0.546D-02 Coeff: 0.118D-01 0.237D-01-0.188D-01-0.171D+00-0.145D+00 0.211D+00 Coeff: 0.110D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=3.92D-07 DE=-1.18D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88026038149 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3410.88026038150 IErMin=14 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 2.66D-14 BMatP= 1.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-05 0.414D-03-0.702D-04 0.426D-03-0.205D-02-0.330D-02 Coeff-Com: 0.279D-02 0.107D-01 0.818D-02-0.376D-01-0.112D+00-0.272D+00 Coeff-Com: 0.555D+00 0.850D+00 Coeff: -0.226D-05 0.414D-03-0.702D-04 0.426D-03-0.205D-02-0.330D-02 Coeff: 0.279D-02 0.107D-01 0.818D-02-0.376D-01-0.112D+00-0.272D+00 Coeff: 0.555D+00 0.850D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.23D-07 DE= 7.28D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.88026038151 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.88026038151 IErMin=15 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 9.37D-15 BMatP= 2.66D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-07-0.112D-03 0.139D-04-0.685D-04 0.113D-02 0.793D-03 Coeff-Com: -0.206D-02-0.438D-02 0.568D-02 0.318D-01 0.254D-01-0.793D-01 Coeff-Com: -0.174D+00 0.831D-01 0.111D+01 Coeff: 0.767D-07-0.112D-03 0.139D-04-0.685D-04 0.113D-02 0.793D-03 Coeff: -0.206D-02-0.438D-02 0.568D-02 0.318D-01 0.254D-01-0.793D-01 Coeff: -0.174D+00 0.831D-01 0.111D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.18D-09 MaxDP=7.92D-08 DE=-1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026038 A.U. after 15 cycles Convg = 0.5176D-08 -V/T = 2.0038 KE= 3.398099123644D+03 PE=-1.006253100238D+04 EE= 2.289392070289D+03 Leave Link 502 at Sat Feb 6 19:39:48 2010, MaxMem= 33554432 cpu: 23.8 (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 19:39:48 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 19:39:48 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 19:39:55 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.50493657D+00 1.09987463D+00-4.54476065D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000069462 -0.000362185 0.000502911 2 17 0.000025994 0.000289252 -0.000323878 3 17 -0.000102416 0.000045068 -0.000014597 4 17 0.000062271 0.000040739 0.000018876 5 6 -0.000095668 0.000039878 0.000171980 6 1 0.000004250 -0.000034845 -0.000097527 7 6 -0.000022218 -0.000138346 -0.000191163 8 1 -0.000041985 0.000037881 -0.000006091 9 1 0.000070604 0.000071692 -0.000075346 10 17 0.000029706 0.000010866 0.000014835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502911 RMS 0.000155380 Leave Link 716 at Sat Feb 6 19:39:55 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 0.000427624 RMS 0.000099311 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 = .99311D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 18 19 20 DE= -5.54D-06 DEPred=-3.78D-06 R= 1.47D+00 SS= 1.41D+00 RLast= 1.43D-02 DXNew= 7.9978D-01 4.2873D-02 Trust test= 1.47D+00 RLast= 1.43D-02 DXMaxT set to 4.76D-01 Eigenvalues --- 0.00577 0.02420 0.03013 0.03199 0.03325 Eigenvalues --- 0.03950 0.04743 0.05864 0.07436 0.08210 Eigenvalues --- 0.10143 0.10939 0.11737 0.12171 0.15045 Eigenvalues --- 0.18291 0.18427 0.19304 0.26651 0.31784 Eigenvalues --- 0.41747 0.47115 0.47685 0.543281000.00000 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: 20 19 18 17 16 RFO step: Lambda=-1.11449428D-06. DIIS coeffs: 1.61949 -0.64203 -0.09246 0.12953 -0.01453 Iteration 1 RMS(Cart)= 0.00278558 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37922 -0.00043 -0.00171 -0.00099 -0.00270 4.37652 R2 4.25607 0.00009 -0.00093 0.00091 -0.00002 4.25606 R3 4.26402 0.00006 0.00020 0.00000 0.00020 4.26422 R4 3.53452 -0.00004 -0.00034 -0.00023 -0.00057 3.53395 R5 3.64471 0.00000 0.00005 0.00084 0.00090 3.64560 R6 2.03934 -0.00005 0.00001 -0.00001 0.00000 2.03934 R7 2.66727 0.00017 -0.00069 0.00049 -0.00020 2.66707 R8 3.50356 -0.00001 -0.00088 0.00005 -0.00084 3.50272 R9 2.04673 -0.00002 -0.00013 0.00004 -0.00009 2.04664 R10 2.04022 -0.00002 -0.00028 0.00005 -0.00023 2.03999 A1 1.67654 0.00000 -0.00058 -0.00043 -0.00100 1.67554 A2 1.67737 0.00000 -0.00092 -0.00036 -0.00128 1.67609 A3 1.97563 0.00020 0.00254 0.00167 0.00420 1.97983 A4 2.72846 0.00026 0.00238 0.00187 0.00426 2.73272 A5 1.93259 -0.00011 -0.00153 -0.00100 -0.00253 1.93005 A6 1.58294 -0.00010 -0.00071 -0.00005 -0.00076 1.58218 A7 1.64429 -0.00010 0.00077 -0.00012 0.00064 1.64493 A8 1.59058 -0.00010 0.00051 -0.00066 -0.00015 1.59043 A9 1.95660 -0.00008 -0.00144 0.00002 -0.00141 1.95519 A10 2.01682 0.00008 0.00118 0.00043 0.00161 2.01843 A11 2.15519 -0.00006 -0.00018 -0.00102 -0.00120 2.15399 A12 1.91498 0.00001 -0.00034 0.00007 -0.00028 1.91471 A13 2.08493 0.00006 0.00067 0.00044 0.00111 2.08604 A14 1.95870 -0.00002 -0.00057 0.00027 -0.00029 1.95841 A15 1.97183 0.00011 -0.00027 0.00056 0.00029 1.97212 A16 2.04584 0.00002 -0.00026 0.00019 -0.00007 2.04576 A17 2.08067 0.00004 -0.00010 -0.00003 -0.00013 2.08054 A18 2.05387 -0.00007 0.00069 -0.00037 0.00032 2.05418 D1 1.16112 0.00000 -0.00053 -0.00002 -0.00055 1.16057 D2 -1.05057 -0.00001 0.00023 -0.00051 -0.00028 -1.05084 D3 3.02086 0.00004 -0.00075 -0.00023 -0.00099 3.01987 D4 0.80917 0.00004 0.00000 -0.00072 -0.00072 0.80846 D5 -0.55781 0.00001 -0.00021 0.00020 -0.00001 -0.55782 D6 -2.76949 0.00000 0.00054 -0.00029 0.00026 -2.76923 D7 2.16745 0.00000 -0.00006 -0.00162 -0.00168 2.16577 D8 -1.74362 -0.00002 0.00010 -0.00132 -0.00121 -1.74483 D9 -2.25008 -0.00006 -0.00156 -0.00153 -0.00309 -2.25317 D10 0.12205 -0.00008 -0.00139 -0.00123 -0.00263 0.11942 D11 0.28131 0.00005 -0.00072 -0.00050 -0.00122 0.28010 D12 2.65343 0.00003 -0.00055 -0.00020 -0.00075 2.65268 D13 0.00698 -0.00005 -0.00096 0.00034 -0.00062 0.00636 D14 -2.65260 0.00001 -0.00189 0.00092 -0.00097 -2.65357 D15 2.57182 -0.00002 -0.00076 -0.00067 -0.00143 2.57039 D16 -0.08775 0.00003 -0.00169 -0.00009 -0.00178 -0.08953 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.010097 0.001800 NO RMS Displacement 0.002785 0.001200 NO Predicted change in Energy=-1.771699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:55 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 -1.044955 0.400990 -0.189104 2 17 0 -1.094833 -1.475161 1.167812 3 17 0 -3.099080 0.111867 -1.066268 4 17 0 1.171727 0.333392 -0.605848 5 6 0 -0.957587 2.006931 0.765120 6 1 0 -0.023555 2.112342 1.295298 7 6 0 -1.105473 2.282452 -0.611158 8 1 0 -0.223881 2.610080 -1.148206 9 1 0 -2.067298 2.600185 -0.984381 10 17 0 -2.371300 2.332565 1.918840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.315955 0.000000 3 Cl 2.252208 3.395110 0.000000 4 Cl 2.256529 3.399122 4.301262 0.000000 5 C 1.870087 3.507985 3.395768 3.035501 0.000000 6 H 2.485042 3.746207 4.363227 2.864912 1.079174 7 C 1.929169 4.157463 2.982119 2.997417 1.411355 8 H 2.544429 4.776158 3.809797 2.724918 2.136101 9 H 2.552276 4.710209 2.694996 3.971514 2.155033 10 Cl 3.151762 4.085607 3.791046 4.787879 1.853562 6 7 8 9 10 6 H 0.000000 7 C 2.198649 0.000000 8 H 2.501716 1.083035 0.000000 9 H 3.100293 1.079517 1.850709 0.000000 10 Cl 2.439100 2.829437 3.754356 2.931336 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0037309 0.7669420 0.6805214 Leave Link 202 at Sat Feb 6 19:39:55 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.2187986268 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 19:39:55 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:56 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 19:39:56 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. Leave Link 401 at Sat Feb 6 19:39:56 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.88025708785 DIIS: error= 2.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88025708785 IErMin= 1 ErrMin= 2.75D-04 ErrMax= 2.75D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=7.59D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88026234733 Delta-E= -0.000005259481 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88026234733 IErMin= 2 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 9.01D-07 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.643D-01 0.936D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.642D-01 0.936D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=6.61D-04 DE=-5.26D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88025027122 Delta-E= 0.000012076109 Rises=F Damp=F DIIS: error= 8.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88026234733 IErMin= 2 ErrMin= 1.48D-04 ErrMax= 8.08D-04 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 9.01D-07 IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 Coeff-Com: -0.442D-02 0.843D+00 0.161D+00 Coeff-En: 0.000D+00 0.892D+00 0.108D+00 Coeff: -0.115D-02 0.879D+00 0.122D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=3.68D-04 DE= 1.21D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88026218778 Delta-E= -0.000011916554 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.88026234733 IErMin= 2 ErrMin= 1.48D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 9.01D-07 IDIUse=3 WtCom= 4.13D-01 WtEn= 5.87D-01 Coeff-Com: -0.478D-02 0.480D+00-0.553D-01 0.580D+00 Coeff-En: 0.000D+00 0.536D+00 0.000D+00 0.464D+00 Coeff: -0.198D-02 0.513D+00-0.228D-01 0.512D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.18D-04 DE=-1.19D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88026304954 Delta-E= -0.000000861764 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88026304954 IErMin= 5 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 9.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-03-0.675D-01 0.454D-01-0.385D-01 0.106D+01 Coeff: -0.339D-03-0.675D-01 0.454D-01-0.385D-01 0.106D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=4.29D-05 DE=-8.62D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88026310128 Delta-E= -0.000000051738 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88026310128 IErMin= 6 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-03-0.878D-01 0.169D-01-0.738D-01 0.372D+00 0.772D+00 Coeff: 0.573D-03-0.878D-01 0.169D-01-0.738D-01 0.372D+00 0.772D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=2.63D-05 DE=-5.17D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88026310990 Delta-E= -0.000000008623 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88026310990 IErMin= 7 ErrMin= 3.64D-06 ErrMax= 3.64D-06 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.868D-02-0.134D-01-0.846D-02-0.267D+00 0.295D+00 Coeff-Com: 0.100D+01 Coeff: 0.333D-03-0.868D-02-0.134D-01-0.846D-02-0.267D+00 0.295D+00 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=3.00D-05 DE=-8.62D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88026311529 Delta-E= -0.000000005394 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88026311529 IErMin= 8 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 4.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.347D-01-0.103D-01 0.253D-01-0.242D+00-0.220D+00 Coeff-Com: 0.411D+00 0.100D+01 Coeff: -0.125D-03 0.347D-01-0.103D-01 0.253D-01-0.242D+00-0.220D+00 Coeff: 0.411D+00 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.19D-05 DE=-5.39D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88026311703 Delta-E= -0.000000001739 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88026311703 IErMin= 9 ErrMin= 5.48D-07 ErrMax= 5.48D-07 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.230D-01-0.281D-02 0.181D-01-0.762D-01-0.205D+00 Coeff-Com: 0.866D-02 0.559D+00 0.675D+00 Coeff: -0.170D-03 0.230D-01-0.281D-02 0.181D-01-0.762D-01-0.205D+00 Coeff: 0.866D-02 0.559D+00 0.675D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=7.81D-06 DE=-1.74D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88026311728 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88026311728 IErMin=10 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 4.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-05-0.379D-02 0.177D-02-0.433D-03 0.464D-01 0.153D-01 Coeff-Com: -0.896D-01-0.165D+00 0.119D+00 0.108D+01 Coeff: -0.757D-05-0.379D-02 0.177D-02-0.433D-03 0.464D-01 0.153D-01 Coeff: -0.896D-01-0.165D+00 0.119D+00 0.108D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=3.11D-06 DE=-2.42D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88026311732 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 8.50D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88026311732 IErMin=11 ErrMin= 8.50D-08 ErrMax= 8.50D-08 EMaxC= 1.00D-01 BMatC= 9.87D-13 BMatP= 5.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-05-0.324D-02 0.949D-03-0.112D-02 0.263D-01 0.202D-01 Coeff-Com: -0.436D-01-0.119D+00 0.106D-01 0.567D+00 0.542D+00 Coeff: 0.520D-05-0.324D-02 0.949D-03-0.112D-02 0.263D-01 0.202D-01 Coeff: -0.436D-01-0.119D+00 0.106D-01 0.567D+00 0.542D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=4.96D-07 DE=-4.73D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88026311733 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.71D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88026311733 IErMin=12 ErrMin= 5.71D-08 ErrMax= 5.71D-08 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 9.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-05 0.114D-03-0.200D-03-0.179D-03-0.445D-02 0.149D-02 Coeff-Com: 0.114D-01 0.105D-01-0.371D-01-0.127D+00 0.179D+00 0.966D+00 Coeff: 0.227D-05 0.114D-03-0.200D-03-0.179D-03-0.445D-02 0.149D-02 Coeff: 0.114D-01 0.105D-01-0.371D-01-0.127D+00 0.179D+00 0.966D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=3.81D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88026311730 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 3.41D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3410.88026311733 IErMin=13 ErrMin= 3.41D-08 ErrMax= 3.41D-08 EMaxC= 1.00D-01 BMatC= 2.45D-14 BMatP= 1.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-05 0.697D-03-0.187D-03 0.298D-03-0.496D-02-0.380D-02 Coeff-Com: 0.813D-02 0.206D-01 0.108D-02-0.107D+00-0.101D+00 0.341D-01 Coeff-Com: 0.115D+01 Coeff: -0.190D-05 0.697D-03-0.187D-03 0.298D-03-0.496D-02-0.380D-02 Coeff: 0.813D-02 0.206D-01 0.108D-02-0.107D+00-0.101D+00 0.341D-01 Coeff: 0.115D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.14D-07 DE= 2.36D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88026311731 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -3410.88026311733 IErMin=14 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 2.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-05 0.253D-03 0.347D-05 0.179D-03-0.536D-03-0.204D-02 Coeff-Com: -0.458D-03 0.465D-02 0.122D-01-0.140D-02-0.960D-01-0.271D+00 Coeff-Com: 0.357D+00 0.997D+00 Coeff: -0.166D-05 0.253D-03 0.347D-05 0.179D-03-0.536D-03-0.204D-02 Coeff: -0.458D-03 0.465D-02 0.122D-01-0.140D-02-0.960D-01-0.271D+00 Coeff: 0.357D+00 0.997D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=1.49D-07 DE=-6.37D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026312 A.U. after 14 cycles Convg = 0.9128D-08 -V/T = 2.0038 KE= 3.398102102307D+03 PE=-1.006265460286D+04 EE= 2.289453438811D+03 Leave Link 502 at Sat Feb 6 19:40:18 2010, MaxMem= 33554432 cpu: 21.7 (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 19:40:18 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 19:40:18 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 19:40:24 2010, MaxMem= 33554432 cpu: 6.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.50306328D+00 1.09880736D+00-4.52741875D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000008062 -0.000284381 0.000291227 2 17 -0.000002201 0.000143249 -0.000155507 3 17 -0.000117745 0.000038749 -0.000048254 4 17 0.000074019 0.000079201 0.000005973 5 6 0.000170642 0.000089179 0.000170978 6 1 0.000011716 -0.000016709 -0.000057627 7 6 -0.000039495 -0.000156431 -0.000098509 8 1 -0.000022515 0.000032016 -0.000037153 9 1 0.000000763 0.000085108 -0.000126720 10 17 -0.000083247 -0.000009980 0.000055592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291227 RMS 0.000112850 Leave Link 716 at Sat Feb 6 19:40:24 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 0.000209465 RMS 0.000076849 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 = .76849D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 18 19 20 21 DE= -2.74D-06 DEPred=-1.77D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 9.70D-03 DXNew= 7.9978D-01 2.9085D-02 Trust test= 1.54D+00 RLast= 9.70D-03 DXMaxT set to 4.76D-01 Eigenvalues --- 0.00622 0.02047 0.02963 0.03079 0.03298 Eigenvalues --- 0.03898 0.04582 0.05816 0.07529 0.08365 Eigenvalues --- 0.09275 0.10517 0.11278 0.11858 0.15043 Eigenvalues --- 0.17794 0.18423 0.19445 0.26238 0.32849 Eigenvalues --- 0.41782 0.46208 0.47678 0.500801000.00000 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: 21 20 19 18 17 RFO step: Lambda=-6.08625421D-07. DIIS coeffs: 1.75886 -0.78304 -0.20354 0.26329 -0.03556 Iteration 1 RMS(Cart)= 0.00218361 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37652 -0.00021 -0.00230 -0.00008 -0.00238 4.37414 R2 4.25606 0.00012 0.00029 0.00033 0.00062 4.25668 R3 4.26422 0.00007 0.00030 0.00042 0.00072 4.26494 R4 3.53395 0.00003 -0.00012 0.00029 0.00017 3.53413 R5 3.64560 -0.00001 0.00022 0.00012 0.00034 3.64594 R6 2.03934 -0.00002 0.00002 -0.00001 0.00001 2.03935 R7 2.66707 0.00020 0.00032 -0.00010 0.00022 2.66729 R8 3.50272 0.00010 -0.00019 0.00007 -0.00012 3.50260 R9 2.04664 0.00001 -0.00004 0.00000 -0.00005 2.04659 R10 2.03999 0.00007 0.00015 0.00006 0.00021 2.04020 A1 1.67554 0.00003 -0.00106 0.00023 -0.00082 1.67472 A2 1.67609 0.00007 -0.00065 0.00037 -0.00029 1.67580 A3 1.97983 0.00009 0.00270 0.00105 0.00375 1.98357 A4 2.73272 0.00015 0.00279 0.00086 0.00365 2.73637 A5 1.93005 -0.00005 -0.00107 -0.00040 -0.00147 1.92859 A6 1.58218 -0.00010 -0.00038 -0.00103 -0.00140 1.58078 A7 1.64493 -0.00016 -0.00029 -0.00042 -0.00071 1.64422 A8 1.59043 -0.00014 -0.00012 -0.00009 -0.00021 1.59021 A9 1.95519 0.00000 -0.00047 -0.00047 -0.00094 1.95425 A10 2.01843 -0.00001 0.00059 -0.00032 0.00026 2.01869 A11 2.15399 0.00000 -0.00072 0.00001 -0.00071 2.15328 A12 1.91471 0.00002 0.00009 0.00025 0.00034 1.91504 A13 2.08604 0.00001 0.00049 0.00019 0.00069 2.08673 A14 1.95841 0.00001 0.00050 -0.00022 0.00028 1.95869 A15 1.97212 0.00005 -0.00025 0.00029 0.00004 1.97216 A16 2.04576 -0.00003 0.00026 -0.00031 -0.00005 2.04572 A17 2.08054 0.00009 -0.00015 0.00049 0.00035 2.08089 A18 2.05418 -0.00007 -0.00014 -0.00021 -0.00036 2.05383 D1 1.16057 0.00001 0.00036 0.00057 0.00092 1.16149 D2 -1.05084 -0.00001 0.00016 0.00093 0.00107 -1.04977 D3 3.01987 0.00006 -0.00013 0.00117 0.00104 3.02091 D4 0.80846 0.00005 -0.00033 0.00152 0.00120 0.80965 D5 -0.55782 0.00000 0.00083 0.00021 0.00104 -0.55678 D6 -2.76923 -0.00002 0.00062 0.00056 0.00119 -2.76804 D7 2.16577 0.00002 0.00053 0.00166 0.00220 2.16797 D8 -1.74483 -0.00002 0.00058 0.00142 0.00200 -1.74283 D9 -2.25317 -0.00003 -0.00117 0.00040 -0.00077 -2.25394 D10 0.11942 -0.00007 -0.00113 0.00015 -0.00098 0.11844 D11 0.28010 0.00006 0.00039 0.00026 0.00065 0.28075 D12 2.65268 0.00002 0.00044 0.00001 0.00045 2.65313 D13 0.00636 -0.00005 -0.00082 -0.00047 -0.00130 0.00506 D14 -2.65357 0.00000 -0.00071 -0.00036 -0.00106 -2.65463 D15 2.57039 0.00002 -0.00107 0.00053 -0.00053 2.56986 D16 -0.08953 0.00007 -0.00095 0.00065 -0.00030 -0.08983 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008020 0.001800 NO RMS Displacement 0.002185 0.001200 NO Predicted change in Energy=-9.197569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:24 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 -1.044663 0.400708 -0.187547 2 17 0 -1.095013 -1.478059 1.163568 3 17 0 -3.099668 0.113314 -1.064066 4 17 0 1.172761 0.334237 -0.602583 5 6 0 -0.957820 2.007749 0.765052 6 1 0 -0.023288 2.113371 1.294317 7 6 0 -1.105767 2.281884 -0.611615 8 1 0 -0.224322 2.609536 -1.148841 9 1 0 -2.067658 2.598922 -0.985578 10 17 0 -2.370799 2.333980 1.919399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314695 0.000000 3 Cl 2.252538 3.393149 0.000000 4 Cl 2.256910 3.398015 4.302956 0.000000 5 C 1.870178 3.511196 3.394418 3.034871 0.000000 6 H 2.484419 3.750208 4.361916 2.862530 1.079179 7 C 1.929350 4.157952 2.980445 2.997516 1.411471 8 H 2.544792 4.776377 3.808665 2.725294 2.136154 9 H 2.552551 4.710270 2.692481 3.971876 2.155442 10 Cl 3.152047 4.090300 3.789944 4.787085 1.853497 6 7 8 9 10 6 H 0.000000 7 C 2.198348 0.000000 8 H 2.501122 1.083011 0.000000 9 H 3.100505 1.079628 1.850582 0.000000 10 Cl 2.439304 2.830027 3.754649 2.932743 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0040973 0.7672596 0.6799243 Leave Link 202 at Sat Feb 6 19:40:24 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.2310298660 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 19:40:25 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:25 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 19:40:25 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. Leave Link 401 at Sat Feb 6 19:40:25 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.88026109237 DIIS: error= 2.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88026109237 IErMin= 1 ErrMin= 2.41D-04 ErrMax= 2.41D-04 EMaxC= 1.00D-01 BMatC= 8.53D-06 BMatP= 8.53D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=5.64D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88026434037 Delta-E= -0.000003248006 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88026434037 IErMin= 2 ErrMin= 7.70D-05 ErrMax= 7.70D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 8.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-01 0.975D+00 Coeff: 0.249D-01 0.975D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=3.22D-04 DE=-3.25D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88026122738 Delta-E= 0.000003112998 Rises=F Damp=F DIIS: error= 4.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88026434037 IErMin= 2 ErrMin= 7.70D-05 ErrMax= 4.19D-04 EMaxC= 1.00D-01 BMatC= 6.15D-06 BMatP= 2.34D-07 IDIUse=3 WtCom= 3.28D-01 WtEn= 6.72D-01 Coeff-Com: -0.514D-02 0.847D+00 0.158D+00 Coeff-En: 0.000D+00 0.893D+00 0.107D+00 Coeff: -0.169D-02 0.878D+00 0.124D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=2.04D-04 DE= 3.11D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88026442277 Delta-E= -0.000003195394 Rises=F Damp=F DIIS: error= 8.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.88026442277 IErMin= 2 ErrMin= 7.70D-05 ErrMax= 8.47D-05 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02 0.415D+00-0.491D-01 0.639D+00 Coeff: -0.457D-02 0.415D+00-0.491D-01 0.639D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=4.51D-05 DE=-3.20D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88026457428 Delta-E= -0.000000151514 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88026457428 IErMin= 5 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03-0.688D-01-0.722D-01 0.259D+00 0.882D+00 Coeff: -0.123D-03-0.688D-01-0.722D-01 0.259D+00 0.882D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.39D-05 DE=-1.52D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88026458289 Delta-E= -0.000000008602 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88026458289 IErMin= 6 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-03-0.793D-01-0.341D-01 0.412D-01 0.357D+00 0.714D+00 Coeff: 0.522D-03-0.793D-01-0.341D-01 0.412D-01 0.357D+00 0.714D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.22D-07 MaxDP=1.45D-05 DE=-8.60D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88026458571 Delta-E= -0.000000002821 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88026458571 IErMin= 7 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.128D-01 0.553D-02-0.506D-01-0.107D+00 0.266D+00 Coeff-Com: 0.899D+00 Coeff: 0.254D-03-0.128D-01 0.553D-02-0.506D-01-0.107D+00 0.266D+00 Coeff: 0.899D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=1.45D-05 DE=-2.82D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88026458697 Delta-E= -0.000000001266 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88026458697 IErMin= 8 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 6.34D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-04 0.272D-01 0.184D-01-0.432D-01-0.216D+00-0.153D+00 Coeff-Com: 0.448D+00 0.919D+00 Coeff: -0.978D-04 0.272D-01 0.184D-01-0.432D-01-0.216D+00-0.153D+00 Coeff: 0.448D+00 0.919D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.66D-07 MaxDP=1.28D-05 DE=-1.27D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88026458760 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88026458760 IErMin= 9 ErrMin= 5.03D-07 ErrMax= 5.03D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 6.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.161D-01 0.526D-02 0.220D-02-0.613D-01-0.148D+00 Coeff-Com: -0.767D-01 0.402D+00 0.861D+00 Coeff: -0.125D-03 0.161D-01 0.526D-02 0.220D-02-0.613D-01-0.148D+00 Coeff: -0.767D-01 0.402D+00 0.861D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=6.53D-06 DE=-6.26D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88026458775 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88026458775 IErMin=10 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-04 0.660D-03-0.309D-02 0.145D-01 0.275D-01-0.215D-01 Coeff-Com: -0.146D+00-0.104D+00 0.381D+00 0.851D+00 Coeff: -0.424D-04 0.660D-03-0.309D-02 0.145D-01 0.275D-01-0.215D-01 Coeff: -0.146D+00-0.104D+00 0.381D+00 0.851D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=3.07D-06 DE=-1.52D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88026458775 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88026458775 IErMin=11 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 3.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-05-0.315D-02-0.251D-02 0.698D-02 0.277D-01 0.199D-01 Coeff-Com: -0.572D-01-0.146D+00 0.128D-01 0.420D+00 0.721D+00 Coeff: 0.391D-05-0.315D-02-0.251D-02 0.698D-02 0.277D-01 0.199D-01 Coeff: -0.572D-01-0.146D+00 0.128D-01 0.420D+00 0.721D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=1.04D-06 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88026458778 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88026458778 IErMin=12 ErrMin= 4.15D-08 ErrMax= 4.15D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-05-0.128D-02-0.542D-03 0.873D-03 0.832D-02 0.110D-01 Coeff-Com: -0.477D-02-0.505D-01-0.439D-01 0.788D-01 0.310D+00 0.692D+00 Coeff: 0.458D-05-0.128D-02-0.542D-03 0.873D-03 0.832D-02 0.110D-01 Coeff: -0.477D-02-0.505D-01-0.439D-01 0.788D-01 0.310D+00 0.692D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.89D-07 DE=-2.55D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88026458779 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.88026458779 IErMin=13 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 3.01D-14 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-06 0.543D-03 0.607D-03-0.196D-02-0.547D-02-0.218D-02 Coeff-Com: 0.160D-01 0.237D-01-0.210D-01-0.884D-01-0.905D-01 0.334D+00 Coeff-Com: 0.835D+00 Coeff: -0.646D-06 0.543D-03 0.607D-03-0.196D-02-0.547D-02-0.218D-02 Coeff: 0.160D-01 0.237D-01-0.210D-01-0.884D-01-0.905D-01 0.334D+00 Coeff: 0.835D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.67D-09 MaxDP=9.32D-08 DE=-7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026459 A.U. after 13 cycles Convg = 0.8674D-08 -V/T = 2.0038 KE= 3.398102728599D+03 PE=-1.006268161504D+04 EE= 2.289467591985D+03 Leave Link 502 at Sat Feb 6 19:40:47 2010, MaxMem= 33554432 cpu: 21.9 (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 19:40:47 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 19:40:48 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 19:40:54 2010, MaxMem= 33554432 cpu: 6.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.50220912D+00 1.09777555D+00-4.51571217D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000015718 -0.000137730 0.000104507 2 17 -0.000002093 0.000016341 -0.000023355 3 17 -0.000095545 -0.000000925 -0.000043712 4 17 0.000024935 0.000072663 0.000004515 5 6 0.000217272 0.000037562 0.000006047 6 1 -0.000019134 0.000026732 -0.000013812 7 6 -0.000111906 -0.000058566 0.000021547 8 1 0.000016189 0.000003451 -0.000038917 9 1 0.000065461 0.000048479 -0.000056076 10 17 -0.000079462 -0.000008007 0.000039257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217272 RMS 0.000066770 Leave Link 716 at Sat Feb 6 19:40:54 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 0.000138804 RMS 0.000044823 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 = .44823D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 18 19 20 21 22 DE= -1.47D-06 DEPred=-9.20D-07 R= 1.60D+00 SS= 1.41D+00 RLast= 7.95D-03 DXNew= 7.9978D-01 2.3850D-02 Trust test= 1.60D+00 RLast= 7.95D-03 DXMaxT set to 4.76D-01 Eigenvalues --- 0.00582 0.02085 0.02879 0.03015 0.03354 Eigenvalues --- 0.03892 0.04428 0.05873 0.07172 0.08477 Eigenvalues --- 0.08577 0.10518 0.11219 0.11859 0.14522 Eigenvalues --- 0.17426 0.18638 0.19810 0.25094 0.29394 Eigenvalues --- 0.41640 0.43926 0.47571 0.493451000.00000 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: 22 21 20 19 18 RFO step: Lambda=-2.17655713D-07. DIIS coeffs: 1.61435 -0.65467 -0.18915 0.30888 -0.07941 Iteration 1 RMS(Cart)= 0.00117736 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37414 -0.00003 -0.00093 0.00013 -0.00081 4.37333 R2 4.25668 0.00011 0.00063 0.00025 0.00089 4.25757 R3 4.26494 0.00002 0.00038 0.00001 0.00038 4.26533 R4 3.53413 0.00003 0.00007 0.00012 0.00018 3.53431 R5 3.64594 0.00001 0.00037 -0.00004 0.00033 3.64627 R6 2.03935 -0.00002 -0.00003 -0.00001 -0.00004 2.03931 R7 2.66729 0.00005 0.00027 -0.00012 0.00015 2.66744 R8 3.50260 0.00008 0.00019 0.00009 0.00028 3.50289 R9 2.04659 0.00003 -0.00001 0.00005 0.00004 2.04664 R10 2.04020 -0.00003 0.00017 -0.00011 0.00006 2.04026 A1 1.67472 0.00000 -0.00017 -0.00018 -0.00036 1.67436 A2 1.67580 0.00007 0.00024 -0.00016 0.00009 1.67589 A3 1.98357 0.00005 0.00134 0.00062 0.00196 1.98554 A4 2.73637 0.00005 0.00129 0.00060 0.00189 2.73826 A5 1.92859 0.00000 -0.00027 -0.00002 -0.00028 1.92830 A6 1.58078 -0.00003 -0.00065 0.00009 -0.00056 1.58021 A7 1.64422 -0.00014 -0.00061 -0.00045 -0.00106 1.64316 A8 1.59021 -0.00011 -0.00030 -0.00028 -0.00058 1.58963 A9 1.95425 0.00002 -0.00012 0.00039 0.00027 1.95451 A10 2.01869 -0.00003 -0.00027 -0.00017 -0.00043 2.01826 A11 2.15328 0.00001 -0.00036 0.00014 -0.00022 2.15306 A12 1.91504 0.00001 0.00030 -0.00014 0.00016 1.91521 A13 2.08673 -0.00001 0.00016 -0.00009 0.00007 2.08680 A14 1.95869 0.00001 0.00040 -0.00022 0.00018 1.95887 A15 1.97216 0.00003 0.00022 0.00005 0.00028 1.97243 A16 2.04572 -0.00004 -0.00001 0.00003 0.00002 2.04573 A17 2.08089 0.00007 0.00022 0.00016 0.00038 2.08127 A18 2.05383 -0.00004 -0.00041 -0.00009 -0.00050 2.05332 D1 1.16149 0.00000 0.00074 -0.00030 0.00044 1.16193 D2 -1.04977 0.00000 0.00065 -0.00031 0.00034 -1.04944 D3 3.02091 0.00004 0.00107 -0.00021 0.00087 3.02178 D4 0.80965 0.00003 0.00098 -0.00022 0.00077 0.81042 D5 -0.55678 -0.00002 0.00056 -0.00001 0.00055 -0.55623 D6 -2.76804 -0.00003 0.00047 -0.00002 0.00045 -2.76759 D7 2.16797 0.00000 0.00132 -0.00015 0.00117 2.16914 D8 -1.74283 -0.00002 0.00135 -0.00047 0.00089 -1.74194 D9 -2.25394 -0.00001 0.00018 0.00001 0.00019 -2.25375 D10 0.11844 -0.00004 0.00021 -0.00030 -0.00009 0.11835 D11 0.28075 0.00004 0.00040 0.00048 0.00088 0.28162 D12 2.65313 0.00002 0.00043 0.00016 0.00059 2.65372 D13 0.00506 0.00000 -0.00045 0.00066 0.00022 0.00528 D14 -2.65463 0.00003 0.00012 0.00047 0.00059 -2.65404 D15 2.56986 0.00002 -0.00013 0.00043 0.00030 2.57017 D16 -0.08983 0.00005 0.00044 0.00024 0.00068 -0.08915 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003660 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-3.053787D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:54 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 -1.044765 0.400433 -0.186669 2 17 0 -1.095364 -1.479825 1.161631 3 17 0 -3.100307 0.113761 -1.063370 4 17 0 1.173103 0.335298 -0.600655 5 6 0 -0.957521 2.008107 0.765015 6 1 0 -0.022819 2.114351 1.293810 7 6 0 -1.105865 2.281539 -0.611830 8 1 0 -0.224587 2.609020 -1.149480 9 1 0 -2.067675 2.598653 -0.986037 10 17 0 -2.370437 2.334306 1.919689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314269 0.000000 3 Cl 2.253007 3.392630 0.000000 4 Cl 2.257114 3.397979 4.304093 0.000000 5 C 1.870275 3.513115 3.394565 3.033628 0.000000 6 H 2.484695 3.753122 4.362292 2.860814 1.079157 7 C 1.929523 4.158502 2.980092 2.996944 1.411550 8 H 2.545104 4.776834 3.808346 2.724804 2.136254 9 H 2.552941 4.710823 2.692025 3.971641 2.155776 10 Cl 3.151827 4.092439 3.789746 4.785900 1.853647 6 7 8 9 10 6 H 0.000000 7 C 2.198273 0.000000 8 H 2.501015 1.083034 0.000000 9 H 3.100595 1.079662 1.850350 0.000000 10 Cl 2.439552 2.830285 3.754989 2.933392 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0038978 0.7675347 0.6796566 Leave Link 202 at Sat Feb 6 19:40:54 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1994817564 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 19:40:54 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:55 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 19:40:55 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 19:40:55 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.88026404033 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88026404033 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 2.55D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.73D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88026505505 Delta-E= -0.000001014718 Rises=F Damp=F DIIS: error= 8.74D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88026505505 IErMin= 2 ErrMin= 8.74D-06 ErrMax= 8.74D-06 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 2.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.100D+01 Coeff: -0.108D-02 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=8.93D-05 DE=-1.01D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88026502188 Delta-E= 0.000000033164 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88026505505 IErMin= 2 ErrMin= 8.74D-06 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.748D+00 0.257D+00 Coeff: -0.505D-02 0.748D+00 0.257D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=6.07D-05 DE= 3.32D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88026506882 Delta-E= -0.000000046932 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.88026506882 IErMin= 2 ErrMin= 8.74D-06 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-02 0.472D+00 0.271D+00 0.262D+00 Coeff: -0.511D-02 0.472D+00 0.271D+00 0.262D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=2.28D-05 DE=-4.69D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88026509479 Delta-E= -0.000000025975 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88026509479 IErMin= 5 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-03-0.572D-01 0.386D-01 0.782D-01 0.941D+00 Coeff: -0.183D-03-0.572D-01 0.386D-01 0.782D-01 0.941D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.41D-07 MaxDP=8.04D-06 DE=-2.60D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88026509616 Delta-E= -0.000000001366 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88026509616 IErMin= 5 ErrMin= 1.32D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 4.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-03-0.820D-01-0.738D-02-0.961D-02 0.489D+00 0.610D+00 Coeff: 0.519D-03-0.820D-01-0.738D-02-0.961D-02 0.489D+00 0.610D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=4.25D-06 DE=-1.37D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88026509653 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88026509653 IErMin= 7 ErrMin= 4.96D-07 ErrMax= 4.96D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.171D-01-0.105D-01-0.161D-01-0.426D-02 0.167D+00 Coeff-Com: 0.880D+00 Coeff: 0.211D-03-0.171D-01-0.105D-01-0.161D-01-0.426D-02 0.167D+00 Coeff: 0.880D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=2.21D-06 DE=-3.73D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88026509660 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88026509660 IErMin= 8 ErrMin= 3.17D-07 ErrMax= 3.17D-07 EMaxC= 1.00D-01 BMatC= 5.29D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.119D-01-0.380D-02-0.606D-02-0.129D+00-0.646D-01 Coeff-Com: 0.472D+00 0.719D+00 Coeff: -0.124D-04 0.119D-01-0.380D-02-0.606D-02-0.129D+00-0.646D-01 Coeff: 0.472D+00 0.719D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.53D-06 DE=-6.64D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88026509661 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88026509661 IErMin= 9 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 5.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-04 0.760D-02 0.135D-02-0.711D-04-0.455D-01-0.573D-01 Coeff-Com: 0.238D-02 0.262D+00 0.829D+00 Coeff: -0.427D-04 0.760D-02 0.135D-02-0.711D-04-0.455D-01-0.573D-01 Coeff: 0.238D-02 0.262D+00 0.829D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=1.01D-06 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88026509663 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88026509663 IErMin=10 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-04-0.101D-02 0.253D-02 0.308D-02 0.323D-01-0.195D-02 Coeff-Com: -0.201D+00-0.186D+00 0.422D+00 0.930D+00 Coeff: -0.195D-04-0.101D-02 0.253D-02 0.308D-02 0.323D-01-0.195D-02 Coeff: -0.201D+00-0.186D+00 0.422D+00 0.930D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=9.11D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88026509663 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88026509663 IErMin=11 ErrMin= 6.64D-08 ErrMax= 6.64D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 4.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-05-0.226D-02-0.219D-03 0.212D-02 0.200D-01 0.146D-01 Coeff-Com: -0.526D-01-0.118D+00-0.107D+00 0.197D+00 0.105D+01 Coeff: 0.521D-05-0.226D-02-0.219D-03 0.212D-02 0.200D-01 0.146D-01 Coeff: -0.526D-01-0.118D+00-0.107D+00 0.197D+00 0.105D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=4.79D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88026509664 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88026509664 IErMin=12 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 2.11D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-05-0.443D-03-0.577D-03 0.566D-04 0.468D-03 0.514D-02 Coeff-Com: 0.190D-01-0.459D-02-0.133D+00-0.968D-01 0.437D+00 0.774D+00 Coeff: 0.299D-05-0.443D-03-0.577D-03 0.566D-04 0.468D-03 0.514D-02 Coeff: 0.190D-01-0.459D-02-0.133D+00-0.968D-01 0.437D+00 0.774D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=1.35D-07 DE=-2.73D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026510 A.U. after 12 cycles Convg = 0.8414D-08 -V/T = 2.0038 KE= 3.398102088583D+03 PE=-1.006261853079D+04 EE= 2.289436695359D+03 Leave Link 502 at Sat Feb 6 19:41:15 2010, MaxMem= 33554432 cpu: 20.3 (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 19:41:16 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 19:41:16 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 19:41:22 2010, MaxMem= 33554432 cpu: 5.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.50296270D+00 1.09775168D+00-4.51225498D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000024276 -0.000027680 0.000011370 2 17 0.000003389 -0.000014830 0.000016078 3 17 -0.000026509 -0.000002211 -0.000016163 4 17 0.000004572 0.000029316 0.000005156 5 6 0.000150911 0.000025223 -0.000087017 6 1 -0.000026952 0.000019897 0.000010224 7 6 -0.000129080 -0.000009659 0.000064885 8 1 0.000025246 -0.000024118 -0.000012243 9 1 0.000064452 0.000006219 -0.000008695 10 17 -0.000041754 -0.000002157 0.000016404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150911 RMS 0.000046432 Leave Link 716 at Sat Feb 6 19:41:22 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 0.000065124 RMS 0.000023449 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 = .23449D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 18 19 20 21 22 23 DE= -5.09D-07 DEPred=-3.05D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.30D-03 DXMaxT set to 4.76D-01 Eigenvalues --- 0.00576 0.02082 0.02774 0.03073 0.03260 Eigenvalues --- 0.03850 0.04115 0.05898 0.06913 0.08165 Eigenvalues --- 0.09163 0.10519 0.11140 0.11912 0.12899 Eigenvalues --- 0.16289 0.18649 0.18948 0.22334 0.28465 Eigenvalues --- 0.41651 0.45970 0.47534 0.536471000.00000 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: 23 22 21 20 19 RFO step: Lambda=-6.26319286D-08. DIIS coeffs: 2.02144 -1.30526 0.08335 0.35395 -0.15349 Iteration 1 RMS(Cart)= 0.00061082 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37333 0.00002 0.00028 -0.00022 0.00007 4.37340 R2 4.25757 0.00003 0.00052 -0.00012 0.00040 4.25796 R3 4.26533 0.00000 0.00014 0.00002 0.00016 4.26549 R4 3.53431 0.00002 0.00025 -0.00007 0.00018 3.53449 R5 3.64627 -0.00001 0.00002 0.00008 0.00011 3.64638 R6 2.03931 -0.00002 -0.00002 -0.00004 -0.00006 2.03925 R7 2.66744 -0.00005 -0.00006 -0.00010 -0.00016 2.66728 R8 3.50289 0.00004 0.00023 0.00008 0.00032 3.50320 R9 2.04664 0.00002 0.00007 -0.00001 0.00006 2.04670 R10 2.04026 -0.00005 -0.00005 -0.00006 -0.00010 2.04016 A1 1.67436 0.00001 -0.00003 0.00003 0.00000 1.67436 A2 1.67589 0.00003 0.00010 0.00000 0.00010 1.67599 A3 1.98554 0.00002 0.00069 0.00014 0.00084 1.98638 A4 2.73826 0.00000 0.00063 0.00009 0.00072 2.73898 A5 1.92830 0.00001 0.00004 0.00018 0.00022 1.92852 A6 1.58021 -0.00001 -0.00018 -0.00006 -0.00024 1.57997 A7 1.64316 -0.00007 -0.00070 -0.00011 -0.00081 1.64235 A8 1.58963 -0.00004 -0.00040 0.00004 -0.00035 1.58928 A9 1.95451 0.00002 0.00041 0.00009 0.00050 1.95501 A10 2.01826 -0.00002 -0.00044 -0.00014 -0.00058 2.01768 A11 2.15306 0.00003 0.00014 0.00014 0.00028 2.15334 A12 1.91521 0.00000 0.00000 -0.00005 -0.00005 1.91516 A13 2.08680 -0.00002 -0.00010 -0.00008 -0.00019 2.08661 A14 1.95887 -0.00002 -0.00021 -0.00014 -0.00035 1.95852 A15 1.97243 0.00001 0.00021 0.00008 0.00029 1.97272 A16 2.04573 -0.00004 -0.00004 -0.00007 -0.00012 2.04562 A17 2.08127 0.00004 0.00035 0.00003 0.00038 2.08165 A18 2.05332 0.00000 -0.00027 0.00007 -0.00020 2.05313 D1 1.16193 -0.00001 -0.00003 -0.00001 -0.00004 1.16189 D2 -1.04944 -0.00001 -0.00002 0.00010 0.00008 -1.04936 D3 3.02178 0.00002 0.00032 0.00020 0.00053 3.02230 D4 0.81042 0.00002 0.00033 0.00032 0.00064 0.81106 D5 -0.55623 -0.00001 0.00009 0.00001 0.00010 -0.55613 D6 -2.76759 -0.00001 0.00010 0.00012 0.00022 -2.76737 D7 2.16914 0.00000 0.00042 0.00033 0.00075 2.16989 D8 -1.74194 -0.00001 0.00002 0.00038 0.00040 -1.74155 D9 -2.25375 0.00000 0.00035 0.00033 0.00068 -2.25307 D10 0.11835 -0.00001 -0.00006 0.00038 0.00032 0.11867 D11 0.28162 0.00002 0.00064 0.00015 0.00079 0.28241 D12 2.65372 0.00001 0.00024 0.00020 0.00044 2.65416 D13 0.00528 0.00001 0.00062 0.00028 0.00090 0.00618 D14 -2.65404 0.00002 0.00062 0.00020 0.00081 -2.65323 D15 2.57017 0.00002 0.00070 0.00027 0.00097 2.57114 D16 -0.08915 0.00002 0.00069 0.00019 0.00088 -0.08827 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001744 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-7.783504D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3143 -DE/DX = 0.0 ! ! R2 R(1,3) 2.253 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2571 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8703 -DE/DX = 0.0 ! ! R5 R(1,7) 1.9295 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0792 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4116 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8536 -DE/DX = 0.0 ! ! R9 R(7,8) 1.083 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0797 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 95.9338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.0212 -DE/DX = 0.0 ! ! A3 A(2,1,5) 113.7628 -DE/DX = 0.0 ! ! A4 A(2,1,7) 156.8907 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4835 -DE/DX = 0.0 ! ! A6 A(3,1,7) 90.5394 -DE/DX = 0.0 ! ! A7 A(4,1,5) 94.146 -DE/DX = -0.0001 ! ! A8 A(4,1,7) 91.0792 -DE/DX = 0.0 ! ! A9 A(1,5,6) 111.9854 -DE/DX = 0.0 ! ! A10 A(1,5,10) 115.6379 -DE/DX = 0.0 ! ! A11 A(6,5,7) 123.3611 -DE/DX = 0.0 ! ! A12 A(6,5,10) 109.7333 -DE/DX = 0.0 ! ! A13 A(7,5,10) 119.565 -DE/DX = 0.0 ! ! A14 A(1,7,8) 112.2349 -DE/DX = 0.0 ! ! A15 A(1,7,9) 113.0122 -DE/DX = 0.0 ! ! A16 A(5,7,8) 117.2118 -DE/DX = 0.0 ! ! A17 A(5,7,9) 119.2481 -DE/DX = 0.0 ! ! A18 A(8,7,9) 117.6467 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 66.5734 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) -60.1283 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 173.1352 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 46.4335 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -31.8697 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -158.5715 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 124.2826 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -99.806 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -129.1303 -DE/DX = 0.0 ! ! D10 D(3,1,7,9) 6.781 -DE/DX = 0.0 ! ! D11 D(4,1,7,8) 16.1359 -DE/DX = 0.0 ! ! D12 D(4,1,7,9) 152.0472 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 0.3023 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -152.0654 -DE/DX = 0.0 ! ! D15 D(10,5,7,8) 147.2596 -DE/DX = 0.0 ! ! D16 D(10,5,7,9) -5.1081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.354 Angstoms. Leave Link 103 at Sat Feb 6 19:41:22 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 -1.044765 0.400433 -0.186669 2 17 0 -1.095364 -1.479825 1.161631 3 17 0 -3.100307 0.113761 -1.063370 4 17 0 1.173103 0.335298 -0.600655 5 6 0 -0.957521 2.008107 0.765015 6 1 0 -0.022819 2.114351 1.293810 7 6 0 -1.105865 2.281539 -0.611830 8 1 0 -0.224587 2.609020 -1.149480 9 1 0 -2.067675 2.598653 -0.986037 10 17 0 -2.370437 2.334306 1.919689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314269 0.000000 3 Cl 2.253007 3.392630 0.000000 4 Cl 2.257114 3.397979 4.304093 0.000000 5 C 1.870275 3.513115 3.394565 3.033628 0.000000 6 H 2.484695 3.753122 4.362292 2.860814 1.079157 7 C 1.929523 4.158502 2.980092 2.996944 1.411550 8 H 2.545104 4.776834 3.808346 2.724804 2.136254 9 H 2.552941 4.710823 2.692025 3.971641 2.155776 10 Cl 3.151827 4.092439 3.789746 4.785900 1.853647 6 7 8 9 10 6 H 0.000000 7 C 2.198273 0.000000 8 H 2.501015 1.083034 0.000000 9 H 3.100595 1.079662 1.850350 0.000000 10 Cl 2.439552 2.830285 3.754989 2.933392 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0038978 0.7675347 0.6796566 Leave Link 202 at Sat Feb 6 19:41:22 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 -- -297.99449-100.70795-100.64318-100.63505-100.60585 Alpha occ. eigenvalues -- -35.63359 -30.99287 -30.98618 -30.96894 -10.10070 Alpha occ. eigenvalues -- -10.03133 -9.27550 -9.20917 -9.20096 -9.17106 Alpha occ. eigenvalues -- -7.04867 -7.03731 -7.03671 -6.97916 -6.97260 Alpha occ. eigenvalues -- -6.97161 -6.97061 -6.96458 -6.96335 -6.94023 Alpha occ. eigenvalues -- -6.93511 -6.93396 -3.97677 -2.55740 -2.54842 Alpha occ. eigenvalues -- -2.51431 -0.75591 -0.66733 -0.63157 -0.62527 Alpha occ. eigenvalues -- -0.59218 -0.49089 -0.39084 -0.35678 -0.28372 Alpha occ. eigenvalues -- -0.27802 -0.23014 -0.21959 -0.21381 -0.20247 Alpha occ. eigenvalues -- -0.19492 -0.18542 -0.17840 -0.17493 -0.17037 Alpha occ. eigenvalues -- -0.15461 -0.14239 -0.13173 -0.12104 -0.11268 Alpha occ. eigenvalues -- -0.10806 Alpha virt. eigenvalues -- -0.00499 0.07587 0.12491 0.16418 0.18103 Alpha virt. eigenvalues -- 0.19711 0.20857 0.26989 0.29358 0.33071 Alpha virt. eigenvalues -- 0.34672 0.36842 0.40976 0.41560 0.45423 Alpha virt. eigenvalues -- 0.66196 0.67292 0.69262 0.70189 0.71679 Alpha virt. eigenvalues -- 0.73729 0.75890 0.76975 0.78694 0.80721 Alpha virt. eigenvalues -- 0.82651 0.87852 0.88720 0.90374 0.92779 Alpha virt. eigenvalues -- 0.94299 0.95718 0.99075 1.01839 1.05123 Alpha virt. eigenvalues -- 1.09692 1.13737 1.21264 1.22717 1.40311 Alpha virt. eigenvalues -- 1.85294 1.93297 1.98328 3.18188 3.22686 Alpha virt. eigenvalues -- 3.24332 3.36703 3.37685 23.42122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.156743 0.253883 0.156621 0.137265 -0.159708 -0.034722 2 Cl 0.253883 17.271332 -0.028608 -0.031200 -0.012722 -0.001314 3 Cl 0.156621 -0.028608 17.320629 -0.001915 -0.014070 -0.000211 4 Cl 0.137265 -0.031200 -0.001915 17.347142 -0.022540 0.008954 5 C -0.159708 -0.012722 -0.014070 -0.022540 6.440428 0.323094 6 H -0.034722 -0.001314 -0.000211 0.008954 0.323094 0.469025 7 C -0.046166 0.000639 -0.018961 -0.028264 -0.016830 -0.024727 8 H -0.034833 -0.000072 0.001644 0.002248 -0.020410 -0.000598 9 H -0.016666 -0.000031 -0.004189 0.001579 -0.026250 0.001526 10 Cl -0.061500 -0.000815 0.001885 0.000785 0.140324 -0.038030 7 8 9 10 1 Ni -0.046166 -0.034833 -0.016666 -0.061500 2 Cl 0.000639 -0.000072 -0.000031 -0.000815 3 Cl -0.018961 0.001644 -0.004189 0.001885 4 Cl -0.028264 0.002248 0.001579 0.000785 5 C -0.016830 -0.020410 -0.026250 0.140324 6 H -0.024727 -0.000598 0.001526 -0.038030 7 C 6.111263 0.320170 0.328467 -0.050278 8 H 0.320170 0.496225 -0.025983 0.001896 9 H 0.328467 -0.025983 0.469738 0.002981 10 Cl -0.050278 0.001896 0.002981 16.992779 Mulliken atomic charges: 1 1 Ni 0.649083 2 Cl -0.451091 3 Cl -0.412826 4 Cl -0.414055 5 C -0.631316 6 H 0.297001 7 C -0.575312 8 H 0.259714 9 H 0.268829 10 Cl 0.009973 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.649083 2 Cl -0.451091 3 Cl -0.412826 4 Cl -0.414055 5 C -0.334315 6 H 0.000000 7 C -0.046769 8 H 0.000000 9 H 0.000000 10 Cl 0.009973 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 2650.9185 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3619 Y= 2.7902 Z= -1.1469 Tot= 7.0409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.3183 YY= -89.3082 ZZ= -90.0243 XY= -0.6076 XZ= 2.2159 YZ= 1.2894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7680 YY= 7.2421 ZZ= 6.5260 XY= -0.6076 XZ= 2.2159 YZ= 1.2894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 371.6795 YYY= -150.8666 ZZZ= -52.7778 XYY= 116.0895 XXY= -55.8256 XXZ= -5.1617 XZZ= 116.6772 YZZ= -50.3811 YYZ= -31.5817 XYZ= 5.3022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1938.9574 YYYY= -1155.4434 ZZZZ= -686.8268 XXXY= 261.9242 XXXZ= 65.1590 YYYX= 267.9926 YYYZ= -103.9070 ZZZX= 116.4995 ZZZY= -87.8089 XXYY= -497.2562 XXZZ= -433.9040 YYZZ= -310.7440 XXYZ= -37.2281 YYXZ= 68.0026 ZZXY= 92.4306 N-N= 9.641994817564D+02 E-N=-1.006261853025D+04 KE= 3.398102088583D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:41:22 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\C2H3Cl4Ni1(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,-1.0447645976,0.4004326405,-0.1866685 726\Cl,-1.0953636704,-1.4798251467,1.161630789\Cl,-3.1003067437,0.1137 605356,-1.0633700665\Cl,1.1731026839,0.3352983576,-0.6006545731\C,-0.9 575212892,2.0081069989,0.7650152229\H,-0.0228190137,2.1143512808,1.293 810261\C,-1.1058654546,2.281539461,-0.6118300106\H,-0.2245867942,2.609 0197336,-1.1494801819\H,-2.067674696,2.5986532711,-0.9860369946\Cl,-2. 3704369145,2.3343055077,1.9196892965\\Version=EM64L-GDVRevH.01\HF=-341 0.8802651\RMSD=8.414e-09\RMSF=4.643e-05\Dipole=0.1939236,2.2287304,-0. 1287002\Quadrupole=-10.2361895,5.3842885,4.8519009,-0.4517361,1.647461 1,0.9586531\PG=C01 [X(C2H3Cl4Ni1)]\\@ The archive entry for this job was punched. THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Leave Link 9999 at Sat Feb 6 19:41:22 2010, MaxMem= 33554432 cpu: 0.1 Job cpu time: 0 days 0 hours 13 minutes 22.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:41:22 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 19:41:22 2010, MaxMem= 0 cpu: 0.1 (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/2.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0447645976,0.4004326405,-0.1866685726 Cl,0,-1.0953636704,-1.4798251467,1.161630789 Cl,0,-3.1003067437,0.1137605356,-1.0633700665 Cl,0,1.1731026839,0.3352983576,-0.6006545731 C,0,-0.9575212892,2.0081069989,0.7650152229 H,0,-0.0228190137,2.1143512808,1.293810261 C,0,-1.1058654546,2.281539461,-0.6118300106 H,0,-0.2245867942,2.6090197336,-1.1494801819 H,0,-2.067674696,2.5986532711,-0.9860369946 Cl,0,-2.3704369145,2.3343055077,1.9196892965 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 1 12 1 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 1 0 1 1 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:41:23 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) 2.3143 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.253 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2571 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8703 calculate D2E/DX2 analytically ! ! R5 R(1,7) 1.9295 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0792 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4116 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.8536 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.083 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.9338 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 96.0212 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 113.7628 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 156.8907 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4835 calculate D2E/DX2 analytically ! ! A6 A(3,1,7) 90.5394 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 94.146 calculate D2E/DX2 analytically ! ! A8 A(4,1,7) 91.0792 calculate D2E/DX2 analytically ! ! A9 A(1,5,6) 111.9854 calculate D2E/DX2 analytically ! ! A10 A(1,5,10) 115.6379 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 123.3611 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 109.7333 calculate D2E/DX2 analytically ! ! A13 A(7,5,10) 119.565 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 112.2349 calculate D2E/DX2 analytically ! ! A15 A(1,7,9) 113.0122 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 117.2118 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 119.2481 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 117.6467 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 66.5734 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) -60.1283 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) 173.1352 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 46.4335 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -31.8697 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -158.5715 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 124.2826 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -99.806 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -129.1303 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,9) 6.781 calculate D2E/DX2 analytically ! ! D11 D(4,1,7,8) 16.1359 calculate D2E/DX2 analytically ! ! D12 D(4,1,7,9) 152.0472 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 0.3023 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -152.0654 calculate D2E/DX2 analytically ! ! D15 D(10,5,7,8) 147.2596 calculate D2E/DX2 analytically ! ! D16 D(10,5,7,9) -5.1081 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 19:41:23 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 -1.044765 0.400433 -0.186669 2 17 0 -1.095364 -1.479825 1.161631 3 17 0 -3.100307 0.113761 -1.063370 4 17 0 1.173103 0.335298 -0.600655 5 6 0 -0.957521 2.008107 0.765015 6 1 0 -0.022819 2.114351 1.293810 7 6 0 -1.105865 2.281539 -0.611830 8 1 0 -0.224587 2.609020 -1.149480 9 1 0 -2.067675 2.598653 -0.986037 10 17 0 -2.370437 2.334306 1.919689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314269 0.000000 3 Cl 2.253007 3.392630 0.000000 4 Cl 2.257114 3.397979 4.304093 0.000000 5 C 1.870275 3.513115 3.394565 3.033628 0.000000 6 H 2.484695 3.753122 4.362292 2.860814 1.079157 7 C 1.929523 4.158502 2.980092 2.996944 1.411550 8 H 2.545104 4.776834 3.808346 2.724804 2.136254 9 H 2.552941 4.710823 2.692025 3.971641 2.155776 10 Cl 3.151827 4.092439 3.789746 4.785900 1.853647 6 7 8 9 10 6 H 0.000000 7 C 2.198273 0.000000 8 H 2.501015 1.083034 0.000000 9 H 3.100595 1.079662 1.850350 0.000000 10 Cl 2.439552 2.830285 3.754989 2.933392 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0038978 0.7675347 0.6796566 Leave Link 202 at Sat Feb 6 19:41:23 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1994817564 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 19:41:23 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:23 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 19:41:23 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/2.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 19:41:24 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.88026509664 DIIS: error= 1.22D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88026509664 IErMin= 1 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 9.23D-15 BMatP= 9.23D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=7.07D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026510 A.U. after 1 cycles Convg = 0.4820D-08 -V/T = 2.0038 KE= 3.398102083681D+03 PE=-1.006261852535D+04 EE= 2.289436694812D+03 Leave Link 502 at Sat Feb 6 19:41:27 2010, MaxMem= 33554432 cpu: 3.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 105 NOA= 56 NOB= 56 NVA= 49 NVB= 49 **** Warning!!: The largest alpha MO coefficient is 0.11131546D+02 Leave Link 801 at Sat Feb 6 19:41:27 2010, MaxMem= 33554432 cpu: 0.1 (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 19:41:27 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 19:41:27 2010, MaxMem= 33554432 cpu: 0.1 (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 19:42:02 2010, MaxMem= 33554432 cpu: 34.6 (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=16310521. 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= 8.32D-15 3.03D-09 XBig12= 1.63D+02 6.15D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.32D-15 3.03D-09 XBig12= 8.02D+01 3.34D+00. 30 vectors produced by pass 2 Test12= 8.32D-15 3.03D-09 XBig12= 1.50D+00 2.19D-01. 30 vectors produced by pass 3 Test12= 8.32D-15 3.03D-09 XBig12= 1.10D-02 2.25D-02. 30 vectors produced by pass 4 Test12= 8.32D-15 3.03D-09 XBig12= 3.05D-05 1.04D-03. 30 vectors produced by pass 5 Test12= 8.32D-15 3.03D-09 XBig12= 5.76D-08 3.74D-05. 10 vectors produced by pass 6 Test12= 8.32D-15 3.03D-09 XBig12= 7.88D-11 1.11D-06. 3 vectors produced by pass 7 Test12= 8.32D-15 3.03D-09 XBig12= 1.02D-13 5.06D-08. Inverted reduced A of dimension 193 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.78 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 19:42:42 2010, MaxMem= 33554432 cpu: 39.9 (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 -- -297.99449-100.70795-100.64318-100.63505-100.60585 Alpha occ. eigenvalues -- -35.63359 -30.99287 -30.98618 -30.96894 -10.10070 Alpha occ. eigenvalues -- -10.03133 -9.27550 -9.20917 -9.20096 -9.17106 Alpha occ. eigenvalues -- -7.04867 -7.03731 -7.03671 -6.97916 -6.97260 Alpha occ. eigenvalues -- -6.97161 -6.97061 -6.96458 -6.96335 -6.94023 Alpha occ. eigenvalues -- -6.93511 -6.93396 -3.97677 -2.55740 -2.54842 Alpha occ. eigenvalues -- -2.51431 -0.75591 -0.66733 -0.63157 -0.62527 Alpha occ. eigenvalues -- -0.59218 -0.49089 -0.39084 -0.35678 -0.28372 Alpha occ. eigenvalues -- -0.27802 -0.23014 -0.21959 -0.21381 -0.20247 Alpha occ. eigenvalues -- -0.19492 -0.18542 -0.17840 -0.17493 -0.17037 Alpha occ. eigenvalues -- -0.15461 -0.14239 -0.13173 -0.12104 -0.11268 Alpha occ. eigenvalues -- -0.10806 Alpha virt. eigenvalues -- -0.00499 0.07587 0.12491 0.16418 0.18103 Alpha virt. eigenvalues -- 0.19711 0.20857 0.26989 0.29358 0.33071 Alpha virt. eigenvalues -- 0.34672 0.36842 0.40976 0.41560 0.45423 Alpha virt. eigenvalues -- 0.66196 0.67292 0.69262 0.70189 0.71679 Alpha virt. eigenvalues -- 0.73729 0.75890 0.76975 0.78694 0.80721 Alpha virt. eigenvalues -- 0.82651 0.87852 0.88720 0.90374 0.92779 Alpha virt. eigenvalues -- 0.94299 0.95718 0.99075 1.01839 1.05123 Alpha virt. eigenvalues -- 1.09692 1.13737 1.21264 1.22717 1.40311 Alpha virt. eigenvalues -- 1.85294 1.93297 1.98328 3.18188 3.22686 Alpha virt. eigenvalues -- 3.24332 3.36703 3.37685 23.42122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.156743 0.253883 0.156621 0.137265 -0.159708 -0.034722 2 Cl 0.253883 17.271332 -0.028608 -0.031200 -0.012722 -0.001314 3 Cl 0.156621 -0.028608 17.320629 -0.001915 -0.014070 -0.000211 4 Cl 0.137265 -0.031200 -0.001915 17.347142 -0.022540 0.008954 5 C -0.159708 -0.012722 -0.014070 -0.022540 6.440429 0.323094 6 H -0.034722 -0.001314 -0.000211 0.008954 0.323094 0.469025 7 C -0.046166 0.000639 -0.018961 -0.028264 -0.016830 -0.024727 8 H -0.034833 -0.000072 0.001644 0.002248 -0.020410 -0.000598 9 H -0.016666 -0.000031 -0.004189 0.001579 -0.026250 0.001526 10 Cl -0.061500 -0.000815 0.001885 0.000785 0.140324 -0.038030 7 8 9 10 1 Ni -0.046166 -0.034833 -0.016666 -0.061500 2 Cl 0.000639 -0.000072 -0.000031 -0.000815 3 Cl -0.018961 0.001644 -0.004189 0.001885 4 Cl -0.028264 0.002248 0.001579 0.000785 5 C -0.016830 -0.020410 -0.026250 0.140324 6 H -0.024727 -0.000598 0.001526 -0.038030 7 C 6.111263 0.320170 0.328467 -0.050278 8 H 0.320170 0.496225 -0.025983 0.001896 9 H 0.328467 -0.025983 0.469738 0.002981 10 Cl -0.050278 0.001896 0.002981 16.992779 Mulliken atomic charges: 1 1 Ni 0.649084 2 Cl -0.451091 3 Cl -0.412827 4 Cl -0.414055 5 C -0.631317 6 H 0.297001 7 C -0.575312 8 H 0.259714 9 H 0.268828 10 Cl 0.009973 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.649084 2 Cl -0.451091 3 Cl -0.412827 4 Cl -0.414055 5 C -0.334315 6 H 0.000000 7 C -0.046769 8 H 0.000000 9 H 0.000000 10 Cl 0.009973 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.615632 2 Cl -0.607759 3 Cl -0.549487 4 Cl -0.547364 5 C 0.566328 6 H 0.004723 7 C -0.152540 8 H 0.042207 9 H 0.065749 10 Cl -0.437489 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.615632 2 Cl -0.607759 3 Cl -0.549487 4 Cl -0.547364 5 C 0.571052 6 H 0.000000 7 C -0.044584 8 H 0.000000 9 H 0.000000 10 Cl -0.437489 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2650.9185 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3619 Y= 2.7902 Z= -1.1469 Tot= 7.0409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.3183 YY= -89.3082 ZZ= -90.0243 XY= -0.6076 XZ= 2.2159 YZ= 1.2894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7680 YY= 7.2421 ZZ= 6.5260 XY= -0.6076 XZ= 2.2159 YZ= 1.2894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 371.6796 YYY= -150.8666 ZZZ= -52.7778 XYY= 116.0895 XXY= -55.8256 XXZ= -5.1617 XZZ= 116.6772 YZZ= -50.3811 YYZ= -31.5818 XYZ= 5.3022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1938.9576 YYYY= -1155.4434 ZZZZ= -686.8268 XXXY= 261.9242 XXXZ= 65.1589 YYYX= 267.9926 YYYZ= -103.9070 ZZZX= 116.4995 ZZZY= -87.8090 XXYY= -497.2563 XXZZ= -433.9040 YYZZ= -310.7440 XXYZ= -37.2281 YYXZ= 68.0026 ZZXY= 92.4306 N-N= 9.641994817564D+02 E-N=-1.006261851141D+04 KE= 3.398102083681D+03 Exact polarizability: 102.438 -3.695 90.447 -5.514 -2.068 82.464 Approx polarizability: 163.758 -2.805 138.819 -7.507 -7.879 123.645 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:42:42 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 19:42:43 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 19:42:43 2010, MaxMem= 33554432 cpu: 0.1 (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 19:43:37 2010, MaxMem= 33554432 cpu: 54.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.50296361D+00 1.09775091D+00-4.51226380D-01 Polarizability= 1.02437940D+02-3.69540710D+00 9.04471368D+01 -5.51391920D+00-2.06824855D+00 8.24635018D+01 Full mass-weighted force constant matrix: Low frequencies --- -8.0620 -0.0043 0.0043 0.0071 3.8332 6.7578 Low frequencies --- 56.2534 80.5847 122.8465 Diagonal vibrational polarizability: 15.7697629 16.0713218 19.7245838 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 -- 56.2105 80.5709 122.8456 Red. masses -- 27.0394 14.1889 20.9070 Frc consts -- 0.0503 0.0543 0.1859 IR Inten -- 0.1001 0.1622 3.3818 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.03 -0.10 0.08 0.00 0.00 0.05 -0.01 -0.15 2 17 -0.12 0.41 0.45 0.13 0.04 0.06 -0.19 0.16 0.04 3 17 0.12 -0.04 -0.35 -0.03 0.24 0.21 -0.17 0.11 0.29 4 17 -0.06 -0.07 -0.25 0.04 -0.16 -0.19 0.15 0.15 0.25 5 6 0.04 -0.12 0.14 -0.07 -0.08 0.12 0.08 0.01 -0.27 6 1 0.05 -0.20 0.14 -0.18 -0.17 0.34 0.10 0.14 -0.34 7 6 0.01 0.05 0.16 0.24 0.03 0.11 -0.05 -0.03 -0.27 8 1 0.00 0.15 0.20 0.37 0.03 0.33 -0.10 0.04 -0.31 9 1 0.01 0.12 0.23 0.33 0.12 -0.06 -0.09 -0.12 -0.22 10 17 0.05 -0.33 0.19 -0.33 -0.10 -0.18 0.12 -0.41 -0.13 4 5 6 A A A Frequencies -- 140.0518 166.0066 189.3471 Red. masses -- 33.2267 21.5002 11.3167 Frc consts -- 0.3840 0.3491 0.2390 IR Inten -- 0.4268 2.0018 5.4413 Atom AN X Y Z X Y Z X Y Z 1 28 -0.21 -0.02 -0.11 0.02 0.27 0.02 -0.01 0.05 0.24 2 17 0.64 0.09 0.07 0.01 0.19 -0.25 0.02 -0.15 0.06 3 17 -0.25 0.24 -0.24 0.09 -0.29 0.12 0.09 0.14 -0.10 4 17 -0.15 -0.21 0.40 -0.07 -0.43 0.09 -0.15 0.01 -0.08 5 6 0.01 -0.07 -0.07 0.00 0.30 -0.05 0.11 0.25 -0.17 6 1 0.04 -0.18 -0.09 0.00 0.41 -0.07 0.13 0.53 -0.26 7 6 0.01 -0.02 -0.06 -0.06 0.26 -0.04 -0.11 0.01 -0.18 8 1 0.04 -0.09 -0.06 -0.10 0.33 -0.06 -0.20 -0.07 -0.38 9 1 0.04 0.14 -0.03 -0.10 0.15 -0.05 -0.18 -0.17 -0.14 10 17 0.10 -0.06 0.01 -0.04 -0.13 0.05 0.06 -0.19 -0.15 7 8 9 A A A Frequencies -- 233.4489 304.5778 319.8256 Red. masses -- 6.7131 30.8610 22.3889 Frc consts -- 0.2156 1.6868 1.3493 IR Inten -- 6.7076 15.4609 29.8292 Atom AN X Y Z X Y Z X Y Z 1 28 0.07 -0.04 -0.03 0.01 0.01 -0.30 0.00 -0.25 0.18 2 17 0.00 -0.01 0.03 -0.01 -0.18 0.14 0.02 0.48 -0.33 3 17 0.05 0.14 -0.01 0.54 0.10 0.25 0.19 0.09 0.05 4 17 0.11 -0.11 -0.01 -0.53 0.05 0.13 -0.18 0.05 0.01 5 6 -0.24 0.08 -0.14 -0.10 -0.13 -0.07 -0.01 -0.20 0.01 6 1 -0.19 0.26 -0.28 -0.10 -0.24 -0.04 0.00 -0.15 -0.02 7 6 -0.34 -0.07 -0.16 0.01 0.07 -0.06 -0.07 -0.32 -0.01 8 1 -0.40 0.07 -0.20 0.06 0.18 0.09 -0.11 -0.38 -0.10 9 1 -0.40 -0.32 -0.19 0.05 0.20 -0.06 -0.09 -0.37 0.02 10 17 -0.06 0.05 0.17 0.02 0.02 0.02 0.01 0.01 -0.02 10 11 12 A A A Frequencies -- 381.3827 387.0803 511.3430 Red. masses -- 3.2941 20.1220 6.6999 Frc consts -- 0.2823 1.7763 1.0322 IR Inten -- 4.6842 57.6313 3.1383 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.01 -0.02 0.43 -0.02 -0.02 -0.01 0.15 -0.03 2 17 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 3 17 0.03 0.02 0.01 -0.31 -0.03 -0.11 0.01 0.01 0.00 4 17 0.04 -0.03 0.01 -0.35 0.01 0.07 0.00 0.00 0.00 5 6 0.10 -0.08 0.11 0.09 0.04 0.10 0.13 -0.05 0.15 6 1 0.14 -0.08 0.04 0.06 0.35 0.09 0.10 0.17 0.15 7 6 -0.27 0.05 0.20 -0.09 -0.03 0.11 0.00 -0.59 -0.06 8 1 -0.50 0.17 -0.10 -0.26 0.31 0.03 -0.10 -0.47 -0.14 9 1 -0.43 0.01 0.58 -0.23 -0.38 0.21 -0.03 -0.52 0.07 10 17 0.03 0.01 -0.12 -0.03 0.04 -0.01 -0.03 0.00 0.02 13 14 15 A A A Frequencies -- 552.8141 645.5593 815.5011 Red. masses -- 5.8695 5.3670 1.0854 Frc consts -- 1.0568 1.3178 0.4253 IR Inten -- 6.1639 107.8255 1.1370 Atom AN X Y Z X Y Z X Y Z 1 28 0.04 0.11 0.06 0.01 0.04 0.04 0.02 0.00 0.00 2 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.02 -0.01 -0.01 0.00 0.00 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 -0.38 -0.38 -0.02 0.30 -0.37 -0.22 -0.01 0.03 -0.01 6 1 -0.33 -0.57 -0.08 0.23 -0.35 -0.09 0.02 -0.30 0.02 7 6 -0.05 -0.02 -0.04 0.01 0.11 -0.17 -0.06 0.00 0.00 8 1 0.13 0.12 0.34 -0.23 0.20 -0.51 0.10 -0.71 -0.18 9 1 0.07 0.04 -0.28 -0.16 0.15 0.28 0.11 0.58 0.08 10 17 0.12 -0.01 -0.07 -0.11 0.03 0.08 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 958.0100 1040.5026 1098.9637 Red. masses -- 1.1646 1.2272 1.2021 Frc consts -- 0.6297 0.7828 0.8554 IR Inten -- 24.0789 40.1260 1.0296 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.04 -0.09 0.00 0.00 -0.05 0.00 -0.07 -0.04 0.04 6 1 0.04 0.78 -0.18 0.02 0.13 -0.07 -0.35 0.50 0.39 7 6 -0.06 0.00 0.02 0.01 0.10 0.08 0.08 0.02 -0.05 8 1 0.19 -0.11 0.35 0.04 -0.59 -0.27 -0.17 -0.08 -0.50 9 1 0.14 0.34 -0.19 -0.06 -0.64 -0.35 -0.08 0.12 0.40 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 1234.5647 1310.7294 1515.4070 Red. masses -- 1.7696 1.7751 1.2357 Frc consts -- 1.5891 1.7968 1.6720 IR Inten -- 8.2546 35.0127 19.0022 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.01 0.00 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 0.09 -0.01 0.15 -0.05 -0.02 0.23 0.00 0.00 -0.05 6 1 -0.20 -0.14 0.72 0.49 0.02 -0.68 -0.07 0.01 0.05 7 6 -0.11 0.06 -0.15 0.03 0.03 -0.11 0.01 -0.05 0.12 8 1 0.05 0.06 0.07 -0.15 0.10 -0.40 -0.44 0.26 -0.43 9 1 0.03 0.00 -0.59 0.06 0.14 -0.12 0.38 0.27 -0.56 10 17 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3188.2792 3262.6794 3295.0393 Red. masses -- 1.0554 1.0915 1.1108 Frc consts -- 6.3210 6.8456 7.1056 IR Inten -- 0.0375 1.3883 0.1981 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 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 0.00 0.00 0.00 -0.07 -0.01 -0.05 -0.02 0.00 -0.01 6 1 -0.05 -0.01 -0.03 0.84 0.10 0.49 0.17 0.02 0.10 7 6 -0.01 -0.04 0.05 0.02 0.00 0.01 -0.09 0.01 0.00 8 1 0.68 0.25 -0.41 -0.05 -0.02 0.03 0.43 0.17 -0.27 9 1 -0.49 0.15 -0.18 -0.17 0.06 -0.06 0.72 -0.24 0.29 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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: 224.83423 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1797.734042351.347922655.37221 X 0.73828 0.65560 0.15853 Y -0.58350 0.73869 -0.33745 Z -0.33833 0.15664 0.92790 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04818 0.03684 0.03262 Rotational constants (GHZ): 1.00390 0.76753 0.67966 Zero-point vibrational energy 130457.2 (Joules/Mol) 31.18002 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.87 115.92 176.75 201.50 238.85 (Kelvin) 272.43 335.88 438.22 460.16 548.72 556.92 735.71 795.38 928.81 1173.32 1378.36 1497.05 1581.16 1776.26 1885.84 2180.33 4587.22 4694.26 4740.82 Zero-point correction= 0.049689 (Hartree/Particle) Thermal correction to Energy= 0.059376 Thermal correction to Enthalpy= 0.060321 Thermal correction to Gibbs Free Energy= 0.012507 Sum of electronic and zero-point Energies= -3410.830577 Sum of electronic and thermal Energies= -3410.820889 Sum of electronic and thermal Enthalpies= -3410.819945 Sum of electronic and thermal Free Energies= -3410.867758 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.259 30.939 100.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.133 Rotational 0.889 2.981 30.796 Vibrational 35.482 24.977 27.703 Vibration 1 0.596 1.975 4.586 Vibration 2 0.600 1.962 3.877 Vibration 3 0.610 1.930 3.055 Vibration 4 0.615 1.913 2.803 Vibration 5 0.624 1.884 2.480 Vibration 6 0.633 1.855 2.234 Vibration 7 0.654 1.790 1.852 Vibration 8 0.695 1.665 1.392 Vibration 9 0.706 1.636 1.311 Vibration 10 0.751 1.510 1.034 Vibration 11 0.756 1.498 1.011 Vibration 12 0.866 1.225 0.630 Vibration 13 0.908 1.134 0.538 Q Log10(Q) Ln(Q) Total Bot 0.176683D-05 -5.752805 -13.246324 Total V=0 0.126555D+18 17.102280 39.379455 Vib (Bot) 0.111177D-19 -19.953985 -45.945747 Vib (Bot) 1 0.367531D+01 0.565294 1.301637 Vib (Bot) 2 0.255583D+01 0.407531 0.938376 Vib (Bot) 3 0.166242D+01 0.220741 0.508276 Vib (Bot) 4 0.145184D+01 0.161919 0.372832 Vib (Bot) 5 0.121553D+01 0.084765 0.195179 Vib (Bot) 6 0.105725D+01 0.024179 0.055674 Vib (Bot) 7 0.842409D+00 -0.074477 -0.171490 Vib (Bot) 8 0.622777D+00 -0.205668 -0.473567 Vib (Bot) 9 0.587827D+00 -0.230750 -0.531323 Vib (Bot) 10 0.473620D+00 -0.324570 -0.747349 Vib (Bot) 11 0.464775D+00 -0.332757 -0.766201 Vib (Bot) 12 0.318165D+00 -0.497348 -1.145186 Vib (Bot) 13 0.283112D+00 -0.548042 -1.261913 Vib (V=0) 0.796344D+03 2.901101 6.680031 Vib (V=0) 1 0.420916D+01 0.624196 1.437264 Vib (V=0) 2 0.310428D+01 0.491960 1.132780 Vib (V=0) 3 0.223599D+01 0.349469 0.804682 Vib (V=0) 4 0.203553D+01 0.308677 0.710754 Vib (V=0) 5 0.181435D+01 0.258720 0.595726 Vib (V=0) 6 0.166952D+01 0.222592 0.512538 Vib (V=0) 7 0.147962D+01 0.170150 0.391784 Vib (V=0) 8 0.129866D+01 0.113494 0.261330 Vib (V=0) 9 0.127171D+01 0.104389 0.240365 Vib (V=0) 10 0.118871D+01 0.075075 0.172866 Vib (V=0) 11 0.118265D+01 0.072858 0.167761 Vib (V=0) 12 0.109265D+01 0.038479 0.088602 Vib (V=0) 13 0.107459D+01 0.031242 0.071938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.132510D+09 8.122249 18.702169 Rotational 0.119931D+07 6.078930 13.997254 Initial opt and freq check IR Spectrum 3 3 3 1 1 1 1 1 2 2 1 5 3 2 0 0 9 8 6 5 5 33 33 21111 9 6 8 1 1 3 9 4 5 1 4 5 1 88 20 3864285 5 3 8 5 1 5 9 1 8 6 6 3 1 71 05 3960316 X X X X X X X X X X X X XX XX XXXXXXX X X X X X X X XX 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 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000024271 -0.000027662 0.000011389 2 17 0.000003389 -0.000014829 0.000016075 3 17 -0.000026510 -0.000002213 -0.000016167 4 17 0.000004562 0.000029315 0.000005157 5 6 0.000150931 0.000025176 -0.000087042 6 1 -0.000026948 0.000019911 0.000010237 7 6 -0.000129076 -0.000009666 0.000064855 8 1 0.000025237 -0.000024110 -0.000012235 9 1 0.000064453 0.000006225 -0.000008691 10 17 -0.000041767 -0.000002147 0.000016421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150931 RMS 0.000046434 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.223718D+00 2 0.135344D-01 0.280587D+00 3 0.133515D-01 0.119814D-01 0.136086D+00 4 -0.131660D-01 -0.237291D-02 0.932613D-03 0.132820D-01 5 -0.833651D-03 -0.503186D-01 0.304206D-01 0.202553D-02 0.599220D-01 6 0.189716D-02 0.258744D-01 -0.286020D-01 -0.581413D-03 -0.397511D-01 7 -0.780126D-01 -0.126661D-01 -0.227473D-01 -0.143524D-03 0.307737D-02 8 -0.646076D-02 -0.168823D-01 -0.154627D-02 0.529374D-02 0.107482D-02 9 -0.260638D-01 -0.376370D-02 -0.247320D-01 -0.458701D-02 0.276054D-02 10 -0.846331D-01 0.953477D-02 0.134904D-01 -0.111103D-02 -0.390483D-02 11 -0.976841D-03 -0.159633D-01 0.164099D-02 -0.557113D-02 -0.469077D-03 12 0.136143D-01 -0.944534D-03 -0.181571D-01 0.424813D-02 0.265577D-02 13 -0.136887D-01 -0.132971D-01 -0.118676D-01 -0.939518D-04 -0.101595D-02 14 -0.341390D-02 -0.799222D-01 -0.401645D-01 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-0.106965D-02 -0.210606D-02 0.254254D-01 -0.518760D-02 21 22 23 24 25 21 0.552473D+00 22 0.118317D+00 0.259877D+00 23 0.559836D-01 0.777268D-01 0.633617D-01 24 -0.117529D+00 -0.126990D+00 -0.554651D-01 0.127627D+00 25 -0.926333D-01 -0.145028D-01 0.806611D-02 -0.970191D-02 0.308939D+00 26 0.397416D-01 -0.945305D-02 0.569867D-02 -0.325127D-02 -0.860226D-01 27 -0.857011D-01 0.140672D-01 -0.476343D-02 0.766523D-02 0.988345D-01 28 0.776538D-02 0.132806D-02 0.205488D-02 0.242738D-03 0.824760D-03 29 0.357733D-02 -0.477076D-03 0.191362D-02 0.221588D-02 -0.502400D-03 30 -0.163466D-01 -0.180433D-02 -0.300997D-02 -0.309958D-02 0.690869D-03 26 27 28 29 30 26 0.641910D-01 27 -0.408237D-01 0.923346D-01 28 -0.125216D-02 -0.109355D-02 0.108351D+00 29 -0.140925D-02 -0.119579D-02 -0.188556D-01 0.195688D-01 30 0.101788D-02 0.159753D-02 -0.674681D-01 0.152338D-01 0.819594D-01 Leave Link 716 at Sat Feb 6 19:43:37 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065125 RMS 0.000023449 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 --- 0.00541 0.01807 0.01953 0.02509 0.02639 Eigenvalues --- 0.02924 0.03766 0.05138 0.05841 0.06175 Eigenvalues --- 0.08009 0.08910 0.09267 0.10763 0.11657 Eigenvalues --- 0.12715 0.14573 0.15379 0.15991 0.19044 Eigenvalues --- 0.36465 0.37192 0.37560 0.378881000.00000 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= 51.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069642 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37333 0.00002 0.00000 0.00008 0.00008 4.37341 R2 4.25757 0.00003 0.00000 0.00036 0.00036 4.25793 R3 4.26533 0.00000 0.00000 0.00015 0.00015 4.26548 R4 3.53431 0.00002 0.00000 0.00019 0.00019 3.53450 R5 3.64627 -0.00001 0.00000 0.00013 0.00013 3.64640 R6 2.03931 -0.00002 0.00000 -0.00009 -0.00009 2.03922 R7 2.66744 -0.00005 0.00000 -0.00023 -0.00023 2.66721 R8 3.50289 0.00004 0.00000 0.00051 0.00051 3.50340 R9 2.04664 0.00002 0.00000 0.00008 0.00008 2.04671 R10 2.04026 -0.00005 0.00000 -0.00017 -0.00017 2.04009 A1 1.67436 0.00001 0.00000 0.00005 0.00005 1.67441 A2 1.67589 0.00003 0.00000 -0.00001 -0.00001 1.67588 A3 1.98554 0.00002 0.00000 0.00094 0.00094 1.98647 A4 2.73826 0.00000 0.00000 0.00080 0.00080 2.73906 A5 1.92830 0.00001 0.00000 0.00037 0.00037 1.92867 A6 1.58021 -0.00001 0.00000 -0.00020 -0.00020 1.58001 A7 1.64316 -0.00007 0.00000 -0.00093 -0.00093 1.64223 A8 1.58963 -0.00004 0.00000 -0.00036 -0.00036 1.58927 A9 1.95451 0.00002 0.00000 0.00073 0.00073 1.95524 A10 2.01826 -0.00002 0.00000 -0.00075 -0.00075 2.01751 A11 2.15306 0.00003 0.00000 0.00051 0.00051 2.15357 A12 1.91521 0.00000 0.00000 -0.00015 -0.00015 1.91505 A13 2.08680 -0.00002 0.00000 -0.00034 -0.00034 2.08647 A14 1.95887 -0.00002 0.00000 -0.00062 -0.00062 1.95825 A15 1.97243 0.00001 0.00000 0.00040 0.00040 1.97284 A16 2.04573 -0.00004 0.00000 -0.00025 -0.00025 2.04548 A17 2.08127 0.00004 0.00000 0.00049 0.00049 2.08176 A18 2.05332 0.00000 0.00000 -0.00010 -0.00010 2.05322 D1 1.16193 -0.00001 0.00000 -0.00030 -0.00030 1.16163 D2 -1.04944 -0.00001 0.00000 -0.00009 -0.00009 -1.04953 D3 3.02178 0.00002 0.00000 0.00046 0.00046 3.02224 D4 0.81042 0.00002 0.00000 0.00066 0.00066 0.81108 D5 -0.55623 -0.00001 0.00000 0.00001 0.00001 -0.55622 D6 -2.76759 -0.00001 0.00000 0.00021 0.00021 -2.76738 D7 2.16914 0.00000 0.00000 0.00062 0.00062 2.16976 D8 -1.74194 -0.00001 0.00000 0.00023 0.00023 -1.74171 D9 -2.25375 0.00000 0.00000 0.00082 0.00082 -2.25293 D10 0.11835 -0.00001 0.00000 0.00043 0.00043 0.11878 D11 0.28162 0.00002 0.00000 0.00090 0.00090 0.28252 D12 2.65372 0.00001 0.00000 0.00052 0.00052 2.65424 D13 0.00528 0.00001 0.00000 0.00142 0.00142 0.00670 D14 -2.65404 0.00002 0.00000 0.00116 0.00116 -2.65288 D15 2.57017 0.00002 0.00000 0.00141 0.00141 2.57158 D16 -0.08915 0.00002 0.00000 0.00115 0.00115 -0.08801 Item Value Threshold Converged? 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Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 2 minutes 14.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:43:37 2010.