Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3491524.cx1/Gau-23350.inp -scrdir=/tmp/pbs.3491524.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 23351. 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/7.chk ------------------------------------------------------------- #p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm ------------------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Feb 6 19:28:40 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Ni -1.01515 0.18182 0. Cl -1.01515 -2.09818 0. Cl -3.29515 0.18182 0.00442 Cl 1.26484 0.18182 -0.00442 X -1.01515 2.47182 0. C -1.00289 2.47529 0.77383 C -1.002 2.48271 -0.72615 Cl 0.5115 2.47835 1.6706 H -1.9357 2.46808 1.29796 Cl 0.47002 2.49478 -1.69084 Cl -2.59714 2.4785 -1.46986 NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 12 35 1 35 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 1.0078250 34.9688527 34.9688527 NucSpn= 0 3 3 3 0 0 3 1 3 3 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 0.0000000 -8.1650000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 2.7928460 0.8218740 0.8218740 Leave Link 101 at Sat Feb 6 19:28:40 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.28 estimate D2E/DX2 ! ! R2 R(1,3) 2.28 estimate D2E/DX2 ! ! R3 R(1,4) 2.28 estimate D2E/DX2 ! ! R4 R(1,5) 2.4205 estimate D2E/DX2 ! ! R5 R(1,6) 2.4128 estimate D2E/DX2 ! ! R6 R(5,6) 1.5 estimate D2E/DX2 ! ! R7 R(5,7) 1.76 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.76 estimate D2E/DX2 ! ! R10 R(6,10) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 161.3532 estimate D2E/DX2 ! ! A4 A(2,1,6) 162.4818 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.2547 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.3458 estimate D2E/DX2 ! ! A7 A(4,1,5) 89.7453 estimate D2E/DX2 ! ! A8 A(4,1,6) 89.6542 estimate D2E/DX2 ! ! A9 A(1,5,7) 99.724 estimate D2E/DX2 ! ! A10 A(1,5,8) 98.3836 estimate D2E/DX2 ! ! A11 A(6,5,7) 120.5973 estimate D2E/DX2 ! ! A12 A(6,5,8) 119.3662 estimate D2E/DX2 ! ! A13 A(7,5,8) 120.0365 estimate D2E/DX2 ! ! A14 A(1,6,9) 100.1401 estimate D2E/DX2 ! ! A15 A(1,6,10) 96.8893 estimate D2E/DX2 ! ! A16 A(5,6,9) 123.274 estimate D2E/DX2 ! ! A17 A(5,6,10) 114.9612 estimate D2E/DX2 ! ! A18 A(9,6,10) 121.7649 estimate D2E/DX2 ! ! D1 D(2,1,5,7) 59.848 estimate D2E/DX2 ! ! D2 D(2,1,5,8) -62.7396 estimate D2E/DX2 ! ! D3 D(3,1,5,7) 150.6027 estimate D2E/DX2 ! ! D4 D(3,1,5,8) 28.0151 estimate D2E/DX2 ! ! D5 D(4,1,5,7) -29.3973 estimate D2E/DX2 ! ! D6 D(4,1,5,8) -151.9849 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -57.0789 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 66.9967 estimate D2E/DX2 ! ! D9 D(3,1,6,9) -148.1747 estimate D2E/DX2 ! ! D10 D(3,1,6,10) -24.0991 estimate D2E/DX2 ! ! D11 D(4,1,6,9) 31.8253 estimate D2E/DX2 ! ! D12 D(4,1,6,10) 155.9009 estimate D2E/DX2 ! ! D13 D(7,5,6,9) 0.0003 estimate D2E/DX2 ! ! D14 D(7,5,6,10) -179.9995 estimate D2E/DX2 ! ! D15 D(8,5,6,9) 179.9998 estimate D2E/DX2 ! ! D16 D(8,5,6,10) 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 19:28:40 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 -1.015151 0.181818 0.000000 2 17 0 -1.015151 -2.098182 0.000000 3 17 0 -3.295147 0.181818 0.004421 4 17 0 1.264844 0.181818 -0.004421 5 6 0 -1.002892 2.475287 0.773827 6 6 0 -1.001996 2.482714 -0.726154 7 17 0 0.511502 2.478354 1.670600 8 1 0 -1.935703 2.468078 1.297958 9 17 0 0.470023 2.494775 -1.690838 10 17 0 -2.597137 2.478503 -1.469865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.280000 0.000000 3 Cl 2.280000 3.224407 0.000000 4 Cl 2.280000 3.224407 4.560000 0.000000 5 C 2.420528 4.638488 3.332629 3.317876 0.000000 6 C 2.412798 4.638111 3.329625 3.309620 1.500000 7 Cl 3.224229 5.105512 4.747716 2.940629 1.760000 8 H 2.785515 4.835580 2.957754 4.143269 1.070000 9 Cl 3.227142 5.114678 4.732883 2.970776 2.871312 10 Cl 3.152450 5.060556 2.817001 4.726223 2.752414 6 7 8 9 10 6 C 0.000000 7 Cl 2.834629 0.000000 8 H 2.229137 2.475435 0.000000 9 Cl 1.760000 3.361734 3.836812 0.000000 10 Cl 1.760000 4.418841 2.845777 3.075153 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6025323 0.5127931 0.3741758 Leave Link 202 at Sat Feb 6 19:28:40 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1520.3853810106 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 19:28:40 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82706 NUsed= 87238 NTot= 87270 NSgBfM= 122 122 122 122 122 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:41 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 19:28:41 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4325.59386516114 Leave Link 401 at Sat Feb 6 19:28:42 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. 87135 words used for storage of precomputed grid. IEnd= 155212 IEndB= 155212 NGot= 33554432 MDV= 33432117 LenX= 33432117 LenY= 33415547 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4324.03407934859 DIIS: error= 2.38D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4324.03407934859 IErMin= 1 ErrMin= 2.38D-01 ErrMax= 2.38D-01 EMaxC= 1.00D-01 BMatC= 2.41D+00 BMatP= 2.41D+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= 0.471 Goal= None Shift= 0.000 GapD= 0.471 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.60D-02 MaxDP=8.19D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 4.54D-03 CP: 9.85D-01 E= -4324.86015125797 Delta-E= -0.826071909381 Rises=F Damp=T DIIS: error= 3.48D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4324.86015125797 IErMin= 2 ErrMin= 3.48D-02 ErrMax= 3.48D-02 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 2.41D+00 IDIUse=3 WtCom= 6.52D-01 WtEn= 3.48D-01 Coeff-Com: -0.165D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=1.37D-02 MaxDP=2.98D-01 DE=-8.26D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 8.76D-03 CP: 9.53D-01 1.86D+00 E= -4323.58174438918 Delta-E= 1.278406868791 Rises=F Damp=F DIIS: error= 2.57D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4324.86015125797 IErMin= 2 ErrMin= 3.48D-02 ErrMax= 2.57D-01 EMaxC= 1.00D-01 BMatC= 2.30D+00 BMatP= 1.32D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.523D+00 0.289D-01 0.448D+00 Coeff: 0.523D+00 0.289D-01 0.448D+00 Gap= -0.104 Goal= None Shift= 0.000 RMSDP=1.15D-02 MaxDP=3.88D-01 DE= 1.28D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 6.11D-03 CP: 9.62D-01 1.39D+00 4.46D-01 E= -4324.77801998512 Delta-E= -1.196275595939 Rises=F Damp=F DIIS: error= 1.07D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4324.86015125797 IErMin= 2 ErrMin= 3.48D-02 ErrMax= 1.07D-01 EMaxC= 1.00D-01 BMatC= 8.14D-01 BMatP= 1.32D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.413D+00 0.830D-02 0.196D+00 0.383D+00 Coeff: 0.413D+00 0.830D-02 0.196D+00 0.383D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=7.92D-03 MaxDP=1.66D-01 DE=-1.20D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.03D-03 CP: 9.76D-01 9.60D-01 4.27D-01 4.61D-01 E= -4325.50201461837 Delta-E= -0.723994633248 Rises=F Damp=F DIIS: error= 2.17D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.50201461837 IErMin= 5 ErrMin= 2.17D-02 ErrMax= 2.17D-02 EMaxC= 1.00D-01 BMatC= 3.36D-02 BMatP= 1.32D-01 IDIUse=3 WtCom= 7.83D-01 WtEn= 2.17D-01 Coeff-Com: 0.282D-02 0.214D+00-0.648D-01 0.680D-01 0.780D+00 Coeff-En: 0.394D-02 0.000D+00 0.000D+00 0.000D+00 0.996D+00 Coeff: 0.306D-02 0.168D+00-0.507D-01 0.532D-01 0.827D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.68D-03 MaxDP=8.55D-02 DE=-7.24D-01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-03 CP: 9.73D-01 9.55D-01 4.03D-01 5.60D-01 7.68D-01 E= -4325.50742510130 Delta-E= -0.005410482931 Rises=F Damp=F DIIS: error= 9.85D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.50742510130 IErMin= 6 ErrMin= 9.85D-03 ErrMax= 9.85D-03 EMaxC= 1.00D-01 BMatC= 2.16D-02 BMatP= 3.36D-02 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.85D-02 Coeff-Com: 0.227D-01 0.577D-01-0.241D-01-0.145D-01 0.443D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.443D+00 0.557D+00 Coeff: 0.204D-01 0.521D-01-0.217D-01-0.131D-01 0.443D+00 0.520D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=5.72D-02 DE=-5.41D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.74D-04 CP: 9.75D-01 9.21D-01 4.03D-01 5.09D-01 8.65D-01 CP: 4.83D-01 E= -4325.52894052893 Delta-E= -0.021515427628 Rises=F Damp=F DIIS: error= 4.20D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.52894052893 IErMin= 7 ErrMin= 4.20D-03 ErrMax= 4.20D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 2.16D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.20D-02 Coeff-Com: 0.137D-01 0.155D-03 0.358D-03-0.312D-01 0.560D-01 0.250D+00 Coeff-Com: 0.711D+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: 0.131D-01 0.149D-03 0.343D-03-0.298D-01 0.536D-01 0.240D+00 Coeff: 0.723D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=5.21D-04 MaxDP=9.89D-03 DE=-2.15D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.53D-04 CP: 9.76D-01 8.99D-01 3.97D-01 4.92D-01 8.66D-01 CP: 6.04D-01 7.97D-01 E= -4325.53054002619 Delta-E= -0.001599497265 Rises=F Damp=F DIIS: error= 3.11D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.53054002619 IErMin= 8 ErrMin= 3.11D-03 ErrMax= 3.11D-03 EMaxC= 1.00D-01 BMatC= 4.13D-04 BMatP= 2.03D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02 Coeff-Com: 0.761D-02-0.109D-01 0.295D-02-0.142D-01 0.686D-02 0.912D-01 Coeff-Com: 0.413D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.171D+00 0.829D+00 Coeff: 0.738D-02-0.105D-01 0.286D-02-0.138D-01 0.664D-02 0.884D-01 Coeff: 0.405D+00 0.514D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=5.58D-03 DE=-1.60D-03 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 9.76D-01 8.90D-01 3.95D-01 4.87D-01 8.63D-01 CP: 6.10D-01 8.95D-01 6.07D-01 E= -4325.53075251960 Delta-E= -0.000212493411 Rises=F Damp=F DIIS: error= 2.89D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.53075251960 IErMin= 9 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 3.67D-04 BMatP= 4.13D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: -0.212D-02 0.328D-02 0.635D-03-0.265D-02 0.254D-01 0.300D-01 Coeff-Com: 0.124D+00 0.315D+00 0.506D+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 0.338D+00 0.662D+00 Coeff: -0.206D-02 0.319D-02 0.617D-03-0.257D-02 0.247D-01 0.291D-01 Coeff: 0.121D+00 0.316D+00 0.511D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=2.87D-03 DE=-2.12D-04 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.88D-05 CP: 9.76D-01 9.04D-01 3.99D-01 4.92D-01 8.70D-01 CP: 6.01D-01 8.53D-01 6.40D-01 5.29D-01 E= -4325.53099860830 Delta-E= -0.000246088695 Rises=F Damp=F DIIS: error= 5.92D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.53099860830 IErMin=10 ErrMin= 5.92D-04 ErrMax= 5.92D-04 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03 Coeff-Com: -0.254D-03-0.205D-03 0.140D-03-0.178D-03 0.104D-03-0.293D-02 Coeff-Com: 0.133D-01 0.888D-01 0.168D+00 0.734D+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 0.472D-01 0.953D+00 Coeff: -0.252D-03-0.203D-03 0.139D-03-0.177D-03 0.104D-03-0.292D-02 Coeff: 0.132D-01 0.883D-01 0.167D+00 0.735D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=7.05D-04 DE=-2.46D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 9.76D-01 9.02D-01 3.98D-01 4.90D-01 8.70D-01 CP: 6.03D-01 8.70D-01 6.83D-01 6.04D-01 1.03D+00 E= -4325.53100857717 Delta-E= -0.000009968875 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.53100857717 IErMin=11 ErrMin= 4.32D-05 ErrMax= 4.32D-05 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-04-0.233D-03 0.295D-04-0.618D-04-0.274D-02-0.341D-02 Coeff-Com: -0.406D-02 0.320D-02 0.383D-02 0.289D+00 0.714D+00 Coeff: 0.997D-04-0.233D-03 0.295D-04-0.618D-04-0.274D-02-0.341D-02 Coeff: -0.406D-02 0.320D-02 0.383D-02 0.289D+00 0.714D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.69D-04 DE=-9.97D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 9.76D-01 9.02D-01 3.99D-01 4.90D-01 8.70D-01 CP: 6.04D-01 8.74D-01 6.88D-01 6.06D-01 1.21D+00 CP: 1.04D+00 E= -4325.53100944188 Delta-E= -0.000000864704 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.53100944188 IErMin=12 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 2.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-05 0.658D-04 0.145D-05-0.256D-04 0.765D-03 0.701D-03 Coeff-Com: -0.198D-02-0.958D-02-0.169D-01-0.107D+00 0.204D-01 0.111D+01 Coeff: 0.751D-05 0.658D-04 0.145D-05-0.256D-04 0.765D-03 0.701D-03 Coeff: -0.198D-02-0.958D-02-0.169D-01-0.107D+00 0.204D-01 0.111D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.86D-04 DE=-8.65D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 9.76D-01 9.02D-01 3.99D-01 4.90D-01 8.69D-01 CP: 6.04D-01 8.75D-01 6.94D-01 6.19D-01 1.33D+00 CP: 1.40D+00 1.62D+00 E= -4325.53100984924 Delta-E= -0.000000407359 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.53100984924 IErMin=13 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 3.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-05 0.616D-04-0.480D-05 0.875D-05 0.166D-02 0.184D-02 Coeff-Com: 0.918D-03-0.498D-02-0.919D-02-0.183D+00-0.292D+00 0.644D+00 Coeff-Com: 0.842D+00 Coeff: -0.882D-05 0.616D-04-0.480D-05 0.875D-05 0.166D-02 0.184D-02 Coeff: 0.918D-03-0.498D-02-0.919D-02-0.183D+00-0.292D+00 0.644D+00 Coeff: 0.842D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=9.42D-06 MaxDP=1.59D-04 DE=-4.07D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 9.76D-01 9.02D-01 3.99D-01 4.90D-01 8.69D-01 CP: 6.04D-01 8.76D-01 6.98D-01 6.30D-01 1.41D+00 CP: 1.65D+00 2.29D+00 1.34D+00 E= -4325.53101004677 Delta-E= -0.000000197535 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.53101004677 IErMin=14 ErrMin= 9.24D-06 ErrMax= 9.24D-06 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-05-0.513D-04 0.620D-05-0.586D-05 0.348D-05 0.364D-03 Coeff-Com: 0.290D-02 0.739D-02 0.980D-02 0.317D-01-0.686D-01-0.382D+00 Coeff-Com: 0.873D-01 0.131D+01 Coeff: 0.683D-05-0.513D-04 0.620D-05-0.586D-05 0.348D-05 0.364D-03 Coeff: 0.290D-02 0.739D-02 0.980D-02 0.317D-01-0.686D-01-0.382D+00 Coeff: 0.873D-01 0.131D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=1.33D-04 DE=-1.98D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 9.90D-07 CP: 9.76D-01 9.02D-01 3.99D-01 4.90D-01 8.69D-01 CP: 6.04D-01 8.76D-01 7.00D-01 6.33D-01 1.46D+00 CP: 1.82D+00 2.80D+00 2.01D+00 1.73D+00 E= -4325.53101011537 Delta-E= -0.000000068603 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.53101011537 IErMin=14 ErrMin= 9.24D-06 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 5.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.309D-04-0.581D-05-0.105D-05-0.259D-03-0.190D-03 Coeff-Com: 0.203D-03 0.131D-02 0.181D-02 0.452D-01 0.484D-01-0.205D+00 Coeff-Com: -0.113D+00 0.273D+00 0.950D+00 Coeff: -0.188D-04 0.309D-04-0.581D-05-0.105D-05-0.259D-03-0.190D-03 Coeff: 0.203D-03 0.131D-02 0.181D-02 0.452D-01 0.484D-01-0.205D+00 Coeff: -0.113D+00 0.273D+00 0.950D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=3.86D-05 DE=-6.86D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 4.82D-07 CP: 9.76D-01 9.02D-01 3.99D-01 4.90D-01 8.69D-01 CP: 6.04D-01 8.76D-01 6.99D-01 6.31D-01 1.47D+00 CP: 1.85D+00 2.90D+00 2.21D+00 2.04D+00 1.59D+00 E= -4325.53101012701 Delta-E= -0.000000011634 Rises=F Damp=F DIIS: error= 9.16D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.53101012701 IErMin=16 ErrMin= 9.16D-06 ErrMax= 9.16D-06 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 5.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-05-0.694D-05 0.707D-07 0.781D-05-0.177D-03-0.338D-03 Coeff-Com: -0.119D-02-0.208D-02-0.154D-02-0.234D-02 0.313D-01 0.823D-01 Coeff-Com: -0.521D-01-0.358D+00 0.211D+00 0.109D+01 Coeff: 0.559D-05-0.694D-05 0.707D-07 0.781D-05-0.177D-03-0.338D-03 Coeff: -0.119D-02-0.208D-02-0.154D-02-0.234D-02 0.313D-01 0.823D-01 Coeff: -0.521D-01-0.358D+00 0.211D+00 0.109D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.00D-05 DE=-1.16D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 9.76D-01 9.02D-01 3.99D-01 4.90D-01 8.69D-01 CP: 6.04D-01 8.76D-01 6.99D-01 6.32D-01 1.46D+00 CP: 1.85D+00 2.94D+00 2.31D+00 2.27D+00 2.28D+00 CP: 1.61D+00 E= -4325.53101013421 Delta-E= -0.000000007198 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.53101013421 IErMin=17 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 4.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-05-0.218D-05-0.649D-06 0.328D-05 0.637D-04 0.269D-04 Coeff-Com: -0.146D-03-0.850D-03-0.162D-02-0.135D-01-0.116D-01 0.641D-01 Coeff-Com: 0.328D-01-0.658D-01-0.430D+00-0.126D+00 0.155D+01 Coeff: 0.298D-05-0.218D-05-0.649D-06 0.328D-05 0.637D-04 0.269D-04 Coeff: -0.146D-03-0.850D-03-0.162D-02-0.135D-01-0.116D-01 0.641D-01 Coeff: 0.328D-01-0.658D-01-0.430D+00-0.126D+00 0.155D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.99D-05 DE=-7.20D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 9.76D-01 9.02D-01 3.99D-01 4.90D-01 8.69D-01 CP: 6.04D-01 8.76D-01 6.99D-01 6.32D-01 1.46D+00 CP: 1.86D+00 2.97D+00 2.38D+00 2.45D+00 2.91D+00 CP: 2.46D+00 1.88D+00 E= -4325.53101013629 Delta-E= -0.000000002086 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.53101013629 IErMin=18 ErrMin= 7.50D-07 ErrMax= 7.50D-07 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-06 0.154D-05-0.166D-06-0.471D-07 0.345D-04 0.509D-04 Coeff-Com: 0.141D-03 0.119D-03-0.621D-04-0.217D-02-0.592D-02 0.205D-02 Coeff-Com: 0.121D-01 0.232D-01-0.133D+00-0.192D+00 0.534D+00 0.761D+00 Coeff: -0.105D-06 0.154D-05-0.166D-06-0.471D-07 0.345D-04 0.509D-04 Coeff: 0.141D-03 0.119D-03-0.621D-04-0.217D-02-0.592D-02 0.205D-02 Coeff: 0.121D-01 0.232D-01-0.133D+00-0.192D+00 0.534D+00 0.761D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=6.20D-06 DE=-2.09D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 5.58D-08 CP: 9.76D-01 9.02D-01 3.99D-01 4.90D-01 8.69D-01 CP: 6.04D-01 8.76D-01 6.99D-01 6.32D-01 1.46D+00 CP: 1.86D+00 2.98D+00 2.39D+00 2.47D+00 2.99D+00 CP: 2.58D+00 2.15D+00 1.29D+00 E= -4325.53101013645 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4325.53101013645 IErMin=19 ErrMin= 4.75D-07 ErrMax= 4.75D-07 EMaxC= 1.00D-01 BMatC= 9.78D-12 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-06-0.633D-06 0.343D-06-0.736D-06-0.147D-05 0.112D-04 Coeff-Com: 0.704D-04 0.225D-03 0.377D-03 0.172D-02-0.689D-04-0.112D-01 Coeff-Com: -0.204D-02 0.159D-01 0.488D-01-0.205D-01-0.158D+00 0.172D+00 Coeff-Com: 0.952D+00 Coeff: 0.128D-06-0.633D-06 0.343D-06-0.736D-06-0.147D-05 0.112D-04 Coeff: 0.704D-04 0.225D-03 0.377D-03 0.172D-02-0.689D-04-0.112D-01 Coeff: -0.204D-02 0.159D-01 0.488D-01-0.205D-01-0.158D+00 0.172D+00 Coeff: 0.952D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=3.35D-06 DE=-1.58D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4325.53101013661 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4325.53101013661 IErMin=20 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 9.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-06 0.491D-07-0.116D-06-0.136D-06-0.947D-05-0.245D-04 Coeff-Com: -0.118D-03-0.220D-03-0.260D-03-0.271D-04 0.315D-02 0.670D-02 Coeff-Com: -0.459D-02-0.247D-01 0.564D-01 0.127D+00-0.295D+00-0.523D+00 Coeff-Com: 0.482D-01 0.161D+01 Coeff: -0.216D-06 0.491D-07-0.116D-06-0.136D-06-0.947D-05-0.245D-04 Coeff: -0.118D-03-0.220D-03-0.260D-03-0.271D-04 0.315D-02 0.670D-02 Coeff: -0.459D-02-0.247D-01 0.564D-01 0.127D+00-0.295D+00-0.523D+00 Coeff: 0.482D-01 0.161D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=4.72D-06 DE=-1.56D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 E= -4325.53101013667 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4325.53101013667 IErMin=20 ErrMin= 3.15D-07 ErrMax= 3.15D-07 EMaxC= 1.00D-01 BMatC= 4.18D-12 BMatP= 9.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-07-0.383D-07 0.133D-06-0.307D-06-0.710D-05-0.273D-04 Coeff-Com: -0.668D-04-0.850D-04-0.749D-03 0.239D-03 0.499D-02-0.293D-03 Coeff-Com: -0.970D-02-0.364D-02 0.159D-01 0.222D-01-0.967D-01-0.284D+00 Coeff-Com: 0.154D+00 0.120D+01 Coeff: 0.433D-07-0.383D-07 0.133D-06-0.307D-06-0.710D-05-0.273D-04 Coeff: -0.668D-04-0.850D-04-0.749D-03 0.239D-03 0.499D-02-0.293D-03 Coeff: -0.970D-02-0.364D-02 0.159D-01 0.222D-01-0.967D-01-0.284D+00 Coeff: 0.154D+00 0.120D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=1.74D-06 DE=-5.82D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 1.38D+00 E= -4325.53101013667 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4325.53101013667 IErMin=20 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 4.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-07 0.442D-07 0.154D-08 0.707D-06 0.580D-05 0.801D-05 Coeff-Com: 0.879D-05-0.186D-04-0.867D-04-0.184D-03 0.223D-03 0.409D-03 Coeff-Com: -0.372D-02-0.458D-02 0.203D-01 0.257D-01-0.247D-01-0.111D+00 Coeff-Com: 0.109D+00 0.988D+00 Coeff: -0.151D-07 0.442D-07 0.154D-08 0.707D-06 0.580D-05 0.801D-05 Coeff: 0.879D-05-0.186D-04-0.867D-04-0.184D-03 0.223D-03 0.409D-03 Coeff: -0.372D-02-0.458D-02 0.203D-01 0.257D-01-0.247D-01-0.111D+00 Coeff: 0.109D+00 0.988D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.12D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 1: RMSU= 4.93D-09 CP: 1.00D+00 1.43D+00 1.08D+00 E= -4325.53101013668 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4325.53101013668 IErMin=20 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 1.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.43D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.43D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.48D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.04D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.45D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.175D-05-0.167D-04-0.293D-04 0.777D-04 0.111D-03-0.408D-04 Coeff-Com: -0.136D-02-0.163D-03 0.342D-02 0.419D-02-0.153D-02-0.206D-01 Coeff-Com: 0.118D-01 0.159D+00 0.846D+00 Coeff: -0.175D-05-0.167D-04-0.293D-04 0.777D-04 0.111D-03-0.408D-04 Coeff: -0.136D-02-0.163D-03 0.342D-02 0.419D-02-0.153D-02-0.206D-01 Coeff: 0.118D-01 0.159D+00 0.846D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.40D-09 MaxDP=4.06D-08 DE=-5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.53101014 A.U. after 23 cycles Convg = 0.2401D-08 -V/T = 2.0035 KE= 4.310446022250D+03 PE=-1.335528100650D+04 EE= 3.198918593103D+03 Leave Link 502 at Sat Feb 6 19:29:49 2010, MaxMem= 33554432 cpu: 66.9 (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 -- -297.93510-100.75112-100.74786-100.74068-100.62132 Alpha occ. eigenvalues -- -100.61664-100.61252 -35.56808 -30.92977 -30.92753 Alpha occ. eigenvalues -- -30.89618 -10.18816 -10.13985 -9.31948 -9.31640 Alpha occ. eigenvalues -- -9.30952 -9.18757 -9.18205 -9.17850 -7.09358 Alpha occ. eigenvalues -- -7.09036 -7.08323 -7.08038 -7.07993 -7.07710 Alpha occ. eigenvalues -- -7.07697 -7.07067 -7.06998 -6.95696 -6.95238 Alpha occ. eigenvalues -- -6.95086 -6.95027 -6.94832 -6.94559 -6.94417 Alpha occ. eigenvalues -- -6.94164 -6.94124 -3.92533 -2.51116 -2.50840 Alpha occ. eigenvalues -- -2.45114 -0.83928 -0.78469 -0.75907 -0.62792 Alpha occ. eigenvalues -- -0.62281 -0.61073 -0.59874 -0.48915 -0.40662 Alpha occ. eigenvalues -- -0.38489 -0.34063 -0.33861 -0.27420 -0.25275 Alpha occ. eigenvalues -- -0.25015 -0.24071 -0.22700 -0.21781 -0.19122 Alpha occ. eigenvalues -- -0.18658 -0.17486 -0.16574 -0.15253 -0.14896 Alpha occ. eigenvalues -- -0.12879 -0.12327 -0.12082 -0.10532 -0.10192 Alpha occ. eigenvalues -- -0.09830 -0.09623 Alpha virt. eigenvalues -- 0.03015 0.03241 0.06742 0.09733 0.15183 Alpha virt. eigenvalues -- 0.16317 0.17009 0.20959 0.21737 0.25457 Alpha virt. eigenvalues -- 0.26618 0.32686 0.33024 0.38514 0.40557 Alpha virt. eigenvalues -- 0.59293 0.59554 0.62313 0.63108 0.65014 Alpha virt. eigenvalues -- 0.66822 0.67607 0.71093 0.71825 0.72604 Alpha virt. eigenvalues -- 0.76403 0.76632 0.78816 0.79246 0.80265 Alpha virt. eigenvalues -- 0.81443 0.83314 0.84684 0.87198 0.89302 Alpha virt. eigenvalues -- 0.90577 0.92299 0.94097 0.96346 0.98996 Alpha virt. eigenvalues -- 0.99598 1.02597 1.05630 1.13395 1.17067 Alpha virt. eigenvalues -- 1.39746 1.76289 1.78706 1.97827 3.17694 Alpha virt. eigenvalues -- 3.20671 3.27447 3.30306 3.32153 23.19125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.156225 0.141894 0.140652 0.149135 0.037379 0.003302 2 Cl 0.141894 17.344701 -0.038507 -0.038490 0.000267 0.000311 3 Cl 0.140652 -0.038507 17.477759 0.001986 -0.008882 -0.017107 4 Cl 0.149135 -0.038490 0.001986 17.488823 -0.013994 -0.010294 5 C 0.037379 0.000267 -0.008882 -0.013994 6.022123 0.091141 6 C 0.003302 0.000311 -0.017107 -0.010294 0.091141 6.381026 7 Cl -0.042793 -0.000092 0.000420 -0.058122 0.173591 -0.065261 8 H -0.017517 -0.000016 0.007683 0.000108 0.339745 -0.036394 9 Cl -0.049127 -0.000117 0.000101 -0.052418 -0.061541 0.151077 10 Cl -0.048869 -0.000109 -0.089375 0.000179 -0.080760 0.140296 7 8 9 10 1 Ni -0.042793 -0.017517 -0.049127 -0.048869 2 Cl -0.000092 -0.000016 -0.000117 -0.000109 3 Cl 0.000420 0.007683 0.000101 -0.089375 4 Cl -0.058122 0.000108 -0.052418 0.000179 5 C 0.173591 0.339745 -0.061541 -0.080760 6 C -0.065261 -0.036394 0.151077 0.140296 7 Cl 16.826542 -0.025297 0.013129 0.002048 8 H -0.025297 0.404146 0.000953 0.005970 9 Cl 0.013129 0.000953 16.806271 -0.046771 10 Cl 0.002048 0.005970 -0.046771 16.893357 Mulliken atomic charges: 1 1 Ni 0.529719 2 Cl -0.409842 3 Cl -0.474730 4 Cl -0.466912 5 C -0.499069 6 C -0.638096 7 Cl 0.175835 8 H 0.320618 9 Cl 0.238442 10 Cl 0.224034 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.529719 2 Cl -0.409842 3 Cl -0.474730 4 Cl -0.466912 5 C -0.178450 6 C -0.638096 7 Cl 0.175835 8 H 0.000000 9 Cl 0.238442 10 Cl 0.224034 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3873.5473 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0807 Y= 4.0240 Z= 0.4582 Tot= 5.7493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.5222 YY= -120.0562 ZZ= -106.9640 XY= -6.1363 XZ= -1.7644 YZ= 1.8502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0081 YY= 0.4579 ZZ= 13.5501 XY= -6.1363 XZ= -1.7644 YZ= 1.8502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 351.0070 YYY= -308.7550 ZZZ= 54.2437 XYY= 98.3513 XXY= -94.5866 XXZ= 18.6120 XZZ= 90.4962 YZZ= -106.3020 YYZ= 22.9149 XYZ= -6.8619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2222.0507 YYYY= -2474.2097 ZZZZ= -767.4355 XXXY= 175.1846 XXXZ= -128.5862 YYYX= 165.6367 YYYZ= 147.9005 ZZZX= -144.9748 ZZZY= 137.3353 XXYY= -725.6209 XXZZ= -439.5221 YYZZ= -536.5607 XXYZ= 54.0353 YYXZ= -66.6283 ZZXY= 62.0036 N-N= 1.520385381011D+03 E-N=-1.335528100818D+04 KE= 4.310446022250D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:29:50 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:29:50 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 19:29:50 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 19:30:00 2010, MaxMem= 33554432 cpu: 9.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.60546729D+00 1.58317900D+00 1.80251825D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001129936 0.027893636 0.003597784 2 17 -0.000295284 0.012286303 -0.000045858 3 17 -0.001871874 -0.016158928 0.017132022 4 17 0.001529611 -0.020932430 -0.001318670 5 6 0.001009699 -0.044657378 -0.100322441 6 6 0.000904681 -0.047142680 0.103985845 7 17 0.005904840 0.024763202 0.021790925 8 1 -0.005210146 0.005039177 0.004794066 9 17 0.002900464 0.023394122 -0.018989349 10 17 -0.006001926 0.035514976 -0.030624324 ------------------------------------------------------------------- Cartesian Forces: Max 0.103985845 RMS 0.032346980 Leave Link 716 at Sat Feb 6 19:30:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065180570 RMS 0.022339357 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 = .22339D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00936 0.01318 0.01484 0.03233 0.03559 Eigenvalues --- 0.05357 0.06039 0.07001 0.08134 0.10617 Eigenvalues --- 0.11303 0.11303 0.11303 0.13596 0.14844 Eigenvalues --- 0.22011 0.23074 0.24884 0.25000 0.29539 Eigenvalues --- 0.29539 0.29539 0.32066 0.372301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.71993746D-02 EMin= 9.36035892D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.08544989 RMS(Int)= 0.00316213 Iteration 2 RMS(Cart)= 0.00302516 RMS(Int)= 0.00119832 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00119831 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 -0.01229 0.00000 -0.02469 -0.02469 4.28389 R2 4.30858 0.00191 0.00000 0.00383 0.00383 4.31241 R3 4.30858 0.00153 0.00000 0.00308 0.00308 4.31165 R4 4.57414 -0.02400 0.00000 -0.04766 -0.04703 4.52710 R5 4.55953 0.02168 0.00000 0.05015 0.04948 4.60901 R6 2.83459 -0.06518 0.00000 -0.07081 -0.07073 2.76386 R7 3.32592 0.01623 0.00000 0.01746 0.01746 3.34338 R8 2.02201 0.00685 0.00000 0.00616 0.00616 2.02817 R9 3.32592 0.01300 0.00000 0.01398 0.01398 3.33990 R10 3.32592 0.01830 0.00000 0.01969 0.01969 3.34560 A1 1.57080 -0.02175 0.00000 -0.02985 -0.02983 1.54096 A2 1.57080 -0.02822 0.00000 -0.03694 -0.03706 1.53374 A3 2.81614 0.00753 0.00000 0.00838 0.00850 2.82464 A4 2.83584 0.00729 0.00000 0.00804 0.00822 2.84406 A5 1.57524 0.01364 0.00000 0.00284 0.00360 1.57885 A6 1.57683 0.02614 0.00000 0.05038 0.04964 1.62647 A7 1.56635 0.02805 0.00000 0.03874 0.03885 1.60520 A8 1.56476 0.02683 0.00000 0.03375 0.03417 1.59893 A9 1.74051 0.01808 0.00000 0.04822 0.04770 1.78821 A10 1.71712 -0.00587 0.00000 -0.00065 -0.00130 1.71582 A11 2.10482 0.00844 0.00000 0.01357 0.01091 2.11573 A12 2.08333 0.00170 0.00000 0.00632 0.00560 2.08894 A13 2.09503 -0.01014 0.00000 -0.01989 -0.02064 2.07439 A14 1.74777 0.03375 0.00000 0.06765 0.06700 1.81478 A15 1.69104 0.03293 0.00000 0.08219 0.08109 1.77212 A16 2.15154 0.01535 0.00000 0.02144 0.02020 2.17174 A17 2.00645 0.01261 0.00000 0.01889 0.01784 2.02429 A18 2.12520 -0.02796 0.00000 -0.04033 -0.04601 2.07919 D1 1.04454 -0.00239 0.00000 0.00204 0.00140 1.04594 D2 -1.09501 0.00490 0.00000 0.00947 0.00953 -1.08548 D3 2.62851 -0.02967 0.00000 -0.08254 -0.08301 2.54550 D4 0.48896 -0.02238 0.00000 -0.07511 -0.07487 0.41408 D5 -0.51308 0.00308 0.00000 0.00313 0.00225 -0.51083 D6 -2.65264 0.01036 0.00000 0.01056 0.01038 -2.64226 D7 -0.99622 0.00533 0.00000 0.00095 -0.00078 -0.99699 D8 1.16931 -0.00523 0.00000 0.00110 0.00224 1.17155 D9 -2.58614 -0.00573 0.00000 -0.06003 -0.06158 -2.64771 D10 -0.42061 -0.01630 0.00000 -0.05987 -0.05857 -0.47917 D11 0.55546 -0.00389 0.00000 -0.01539 -0.01634 0.53912 D12 2.72098 -0.01445 0.00000 -0.01524 -0.01332 2.70766 D13 0.00000 0.00052 0.00000 0.01684 0.01765 0.01765 D14 -3.14158 0.06246 0.00000 0.15469 0.15459 -2.98699 D15 3.14159 -0.03703 0.00000 -0.08117 -0.08098 3.06061 D16 0.00000 0.02491 0.00000 0.05667 0.05597 0.05597 Item Value Threshold Converged? Maximum Force 0.065181 0.000450 NO RMS Force 0.022339 0.000300 NO Maximum Displacement 0.271708 0.001800 NO RMS Displacement 0.086008 0.001200 NO Predicted change in Energy=-3.670988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.014516 0.155961 -0.002085 2 17 0 -1.018167 -2.110934 0.011057 3 17 0 -3.291116 0.092387 0.141774 4 17 0 1.265379 0.067817 0.009464 5 6 0 -1.012529 2.436565 0.731355 6 6 0 -0.989490 2.483564 -0.730282 7 17 0 0.480548 2.532465 1.675669 8 1 0 -1.953067 2.434050 1.248340 9 17 0 0.480670 2.610822 -1.702980 10 17 0 -2.564520 2.622285 -1.526783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.266937 0.000000 3 Cl 2.282027 3.168282 0.000000 4 Cl 2.281628 3.156191 4.558482 0.000000 5 C 2.395640 4.604194 3.321857 3.364663 0.000000 6 C 2.438982 4.654011 3.431574 3.386368 1.462573 7 Cl 3.270756 5.155408 4.746816 3.076799 1.769238 8 H 2.762992 4.802269 2.915176 4.182376 1.073262 9 Cl 3.339905 5.242081 4.896121 3.164665 2.861117 10 Cl 3.287851 5.211480 3.116473 4.853194 2.746335 6 7 8 9 10 6 C 0.000000 7 Cl 2.819929 0.000000 8 H 2.201335 2.472807 0.000000 9 Cl 1.767400 3.379557 3.829439 0.000000 10 Cl 1.770418 4.419978 2.847914 3.050305 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5986342 0.4861329 0.3619079 Leave Link 202 at Sat Feb 6 19:30:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1500.5276987631 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 19:30:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 122 122 122 122 122 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:00 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 19:30:01 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4325.62969488946 Leave Link 401 at Sat Feb 6 19:30:02 2010, MaxMem= 33554432 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.54934543171 DIIS: error= 6.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.54934543171 IErMin= 1 ErrMin= 6.20D-03 ErrMax= 6.20D-03 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.129 Goal= None Shift= 0.000 GapD= 0.129 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.02D-03 MaxDP=2.79D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-03 CP: 1.00D+00 E= -4325.55886509218 Delta-E= -0.009519660473 Rises=F Damp=F DIIS: error= 4.91D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.55886509218 IErMin= 2 ErrMin= 4.91D-03 ErrMax= 4.91D-03 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.91D-02 Coeff-Com: 0.109D+00 0.891D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.103D+00 0.897D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.64D-03 MaxDP=2.77D-02 DE=-9.52D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-03 CP: 9.98D-01 8.83D-01 E= -4325.53440396116 Delta-E= 0.024461131020 Rises=F Damp=F DIIS: error= 2.97D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.55886509218 IErMin= 2 ErrMin= 4.91D-03 ErrMax= 2.97D-02 EMaxC= 1.00D-01 BMatC= 4.24D-02 BMatP= 1.59D-03 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= 0.120 Goal= None Shift= 0.000 RMSDP=8.53D-04 MaxDP=1.23D-02 DE= 2.45D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 9.99D-01 9.67D-01 4.99D-01 E= -4325.55672050975 Delta-E= -0.022316548585 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.55886509218 IErMin= 2 ErrMin= 4.91D-03 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 1.59D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.648D+00 0.000D+00 0.352D+00 Coeff: 0.000D+00 0.648D+00 0.000D+00 0.352D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.83D-04 MaxDP=7.94D-03 DE=-2.23D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.00D-05 CP: 9.99D-01 1.02D+00 2.14D-01 1.12D+00 E= -4325.56018073759 Delta-E= -0.003460227843 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.56018073759 IErMin= 5 ErrMin= 4.03D-04 ErrMax= 4.03D-04 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: -0.410D-02 0.171D+00 0.626D-01-0.125D+00 0.896D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.408D-02 0.170D+00 0.623D-01-0.125D+00 0.896D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=7.94D-05 MaxDP=1.33D-03 DE=-3.46D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 9.99D-01 1.04D+00 1.86D-01 9.96D-01 1.35D+00 E= -4325.56021308901 Delta-E= -0.000032351420 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.56021308901 IErMin= 6 ErrMin= 2.35D-04 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 2.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: -0.899D-03-0.410D-02 0.344D-01-0.975D-01 0.340D+00 0.728D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.897D-03-0.409D-02 0.343D-01-0.973D-01 0.340D+00 0.728D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=5.40D-04 DE=-3.24D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-05 CP: 9.99D-01 1.04D+00 1.90D-01 1.05D+00 1.53D+00 CP: 1.15D+00 E= -4325.56021761504 Delta-E= -0.000004526033 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.56021761504 IErMin= 7 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 4.22D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.179D-03-0.262D-01 0.453D-02-0.882D-02 0.206D-01 0.445D+00 Coeff-Com: 0.565D+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: 0.179D-03-0.262D-01 0.453D-02-0.880D-02 0.205D-01 0.445D+00 Coeff: 0.565D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=3.88D-04 DE=-4.53D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 7.79D-06 CP: 9.99D-01 1.04D+00 1.96D-01 1.07D+00 1.58D+00 CP: 1.38D+00 1.10D+00 E= -4325.56022051685 Delta-E= -0.000002901808 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.56022051685 IErMin= 8 ErrMin= 4.59D-05 ErrMax= 4.59D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.115D-01-0.617D-02 0.190D-01-0.572D-01 0.720D-01 Coeff-Com: 0.274D+00 0.710D+00 Coeff: 0.224D-03-0.115D-01-0.617D-02 0.190D-01-0.572D-01 0.720D-01 Coeff: 0.274D+00 0.710D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=3.26D-04 DE=-2.90D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.47D-06 CP: 9.99D-01 1.04D+00 1.96D-01 1.09D+00 1.65D+00 CP: 1.56D+00 1.40D+00 1.30D+00 E= -4325.56022149263 Delta-E= -0.000000975781 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.56022149263 IErMin= 9 ErrMin= 3.53D-05 ErrMax= 3.53D-05 EMaxC= 1.00D-01 BMatC= 9.52D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04 0.991D-02-0.270D-02 0.934D-03-0.306D-01-0.281D+00 Coeff-Com: -0.252D+00 0.407D+00 0.115D+01 Coeff: 0.238D-04 0.991D-02-0.270D-02 0.934D-03-0.306D-01-0.281D+00 Coeff: -0.252D+00 0.407D+00 0.115D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=5.53D-04 DE=-9.76D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 9.99D-01 1.04D+00 1.96D-01 1.12D+00 1.75D+00 CP: 1.81D+00 1.91D+00 2.25D+00 1.73D+00 E= -4325.56022248232 Delta-E= -0.000000989689 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.56022248232 IErMin=10 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 9.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-06 0.401D-02 0.259D-02-0.973D-02 0.114D-02-0.120D+00 Coeff-Com: -0.144D+00-0.367D-01 0.394D+00 0.909D+00 Coeff: 0.806D-06 0.401D-02 0.259D-02-0.973D-02 0.114D-02-0.120D+00 Coeff: -0.144D+00-0.367D-01 0.394D+00 0.909D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=2.54D-04 DE=-9.90D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 9.99D-01 1.04D+00 1.97D-01 1.12D+00 1.79D+00 CP: 1.91D+00 2.13D+00 2.70D+00 2.28D+00 1.45D+00 E= -4325.56022268218 Delta-E= -0.000000199853 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.56022268218 IErMin=11 ErrMin= 7.90D-06 ErrMax= 7.90D-06 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 2.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04-0.518D-03-0.443D-03 0.324D-02 0.466D-02 0.550D-01 Coeff-Com: 0.389D-01-0.132D+00-0.221D+00 0.145D+00 0.111D+01 Coeff: -0.279D-04-0.518D-03-0.443D-03 0.324D-02 0.466D-02 0.550D-01 Coeff: 0.389D-01-0.132D+00-0.221D+00 0.145D+00 0.111D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=1.17D-04 DE=-2.00D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 7.33D-07 CP: 9.99D-01 1.04D+00 1.97D-01 1.12D+00 1.79D+00 CP: 1.95D+00 2.22D+00 2.93D+00 2.65D+00 1.92D+00 CP: 1.61D+00 E= -4325.56022272181 Delta-E= -0.000000039631 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.56022272181 IErMin=12 ErrMin= 5.05D-06 ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 3.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-04-0.989D-03-0.726D-03 0.307D-02 0.239D-02 0.463D-01 Coeff-Com: 0.430D-01-0.555D-01-0.168D+00-0.679D-01 0.446D+00 0.753D+00 Coeff: -0.144D-04-0.989D-03-0.726D-03 0.307D-02 0.239D-02 0.463D-01 Coeff: 0.430D-01-0.555D-01-0.168D+00-0.679D-01 0.446D+00 0.753D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.49D-05 DE=-3.96D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 9.99D-01 1.04D+00 1.97D-01 1.12D+00 1.79D+00 CP: 1.95D+00 2.23D+00 2.99D+00 2.75D+00 2.08D+00 CP: 1.96D+00 1.27D+00 E= -4325.56022272750 Delta-E= -0.000000005690 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.56022272750 IErMin=13 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04-0.693D-03 0.978D-04-0.657D-03-0.242D-03 0.248D-02 Coeff-Com: 0.905D-02 0.190D-01-0.446D-02-0.562D-01-0.190D+00 0.186D+00 Coeff-Com: 0.104D+01 Coeff: 0.101D-04-0.693D-03 0.978D-04-0.657D-03-0.242D-03 0.248D-02 Coeff: 0.905D-02 0.190D-01-0.446D-02-0.562D-01-0.190D+00 0.186D+00 Coeff: 0.104D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=1.73D-05 DE=-5.69D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 9.99D-01 1.04D+00 1.97D-01 1.12D+00 1.79D+00 CP: 1.95D+00 2.24D+00 3.00D+00 2.80D+00 2.18D+00 CP: 2.20D+00 1.72D+00 1.58D+00 E= -4325.56022272941 Delta-E= -0.000000001916 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.56022272941 IErMin=14 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 2.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-06 0.270D-03 0.635D-05-0.513D-04-0.768D-03-0.674D-02 Coeff-Com: -0.721D-02 0.404D-02 0.208D-01 0.195D-01-0.297D-02-0.180D+00 Coeff-Com: -0.266D+00 0.142D+01 Coeff: 0.756D-06 0.270D-03 0.635D-05-0.513D-04-0.768D-03-0.674D-02 Coeff: -0.721D-02 0.404D-02 0.208D-01 0.195D-01-0.297D-02-0.180D+00 Coeff: -0.266D+00 0.142D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=1.24D-05 DE=-1.92D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 9.15D-08 CP: 9.99D-01 1.04D+00 1.97D-01 1.12D+00 1.79D+00 CP: 1.95D+00 2.24D+00 3.00D+00 2.81D+00 2.20D+00 CP: 2.31D+00 1.98D+00 2.20D+00 1.90D+00 E= -4325.56022273003 Delta-E= -0.000000000614 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.56022273003 IErMin=15 ErrMin= 6.01D-07 ErrMax= 6.01D-07 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 3.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-05 0.269D-03-0.168D-04 0.793D-04-0.301D-03-0.394D-02 Coeff-Com: -0.565D-02-0.968D-03 0.114D-01 0.217D-01 0.290D-01-0.123D+00 Coeff-Com: -0.309D+00 0.685D+00 0.696D+00 Coeff: -0.168D-05 0.269D-03-0.168D-04 0.793D-04-0.301D-03-0.394D-02 Coeff: -0.565D-02-0.968D-03 0.114D-01 0.217D-01 0.290D-01-0.123D+00 Coeff: -0.309D+00 0.685D+00 0.696D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=4.78D-06 DE=-6.14D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 9.99D-01 1.04D+00 1.97D-01 1.12D+00 1.79D+00 CP: 1.95D+00 2.24D+00 3.00D+00 2.81D+00 2.21D+00 CP: 2.34D+00 2.05D+00 2.42D+00 2.31D+00 1.33D+00 E= -4325.56022273018 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.56022273018 IErMin=16 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-06-0.141D-03 0.131D-04-0.409D-04 0.386D-03 0.287D-02 Coeff-Com: 0.309D-02-0.118D-03-0.838D-02-0.983D-02-0.144D-01 0.871D-01 Coeff-Com: 0.163D+00-0.721D+00-0.921D-01 0.159D+01 Coeff: 0.222D-06-0.141D-03 0.131D-04-0.409D-04 0.386D-03 0.287D-02 Coeff: 0.309D-02-0.118D-03-0.838D-02-0.983D-02-0.144D-01 0.871D-01 Coeff: 0.163D+00-0.721D+00-0.921D-01 0.159D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=6.77D-06 DE=-1.53D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.13D-08 CP: 9.99D-01 1.04D+00 1.97D-01 1.12D+00 1.79D+00 CP: 1.95D+00 2.24D+00 3.00D+00 2.81D+00 2.21D+00 CP: 2.36D+00 2.12D+00 2.67D+00 2.83D+00 2.35D+00 CP: 2.16D+00 E= -4325.56022273030 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.56022273030 IErMin=17 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 4.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-06-0.111D-03 0.146D-04-0.485D-04 0.142D-03 0.163D-02 Coeff-Com: 0.237D-02 0.777D-03-0.460D-02-0.108D-01-0.138D-01 0.614D-01 Coeff-Com: 0.137D+00-0.370D+00-0.225D+00 0.396D+00 0.103D+01 Coeff: 0.651D-06-0.111D-03 0.146D-04-0.485D-04 0.142D-03 0.163D-02 Coeff: 0.237D-02 0.777D-03-0.460D-02-0.108D-01-0.138D-01 0.614D-01 Coeff: 0.137D+00-0.370D+00-0.225D+00 0.396D+00 0.103D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.81D-06 DE=-1.26D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 9.99D-01 1.04D+00 1.97D-01 1.12D+00 1.79D+00 CP: 1.95D+00 2.24D+00 3.00D+00 2.81D+00 2.21D+00 CP: 2.36D+00 2.14D+00 2.74D+00 3.00D+00 2.84D+00 CP: 2.91D+00 1.59D+00 E= -4325.56022273034 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.56022273034 IErMin=18 ErrMin= 7.15D-08 ErrMax= 7.15D-08 EMaxC= 1.00D-01 BMatC= 4.50D-13 BMatP= 2.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-06 0.705D-05 0.100D-04-0.471D-04-0.887D-04-0.737D-03 Coeff-Com: -0.353D-03 0.764D-03 0.277D-02-0.141D-02-0.641D-02-0.562D-02 Coeff-Com: 0.127D-01 0.122D+00-0.764D-01-0.482D+00 0.427D+00 0.101D+01 Coeff: 0.311D-06 0.705D-05 0.100D-04-0.471D-04-0.887D-04-0.737D-03 Coeff: -0.353D-03 0.764D-03 0.277D-02-0.141D-02-0.641D-02-0.562D-02 Coeff: 0.127D-01 0.122D+00-0.764D-01-0.482D+00 0.427D+00 0.101D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=6.84D-08 MaxDP=1.65D-06 DE=-4.00D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 9.99D-01 1.04D+00 1.97D-01 1.12D+00 1.79D+00 CP: 1.95D+00 2.24D+00 3.00D+00 2.81D+00 2.21D+00 CP: 2.36D+00 2.14D+00 2.77D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.23D+00 1.65D+00 E= -4325.56022273034 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -4325.56022273034 IErMin=19 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 8.25D-14 BMatP= 4.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-08 0.238D-04-0.638D-06-0.600D-05-0.526D-04-0.586D-03 Coeff-Com: -0.558D-03 0.166D-03 0.216D-02 0.115D-02-0.182D-02-0.111D-01 Coeff-Com: -0.132D-01 0.103D+00 0.999D-02-0.245D+00-0.375D-01 0.402D+00 Coeff-Com: 0.792D+00 Coeff: -0.968D-08 0.238D-04-0.638D-06-0.600D-05-0.526D-04-0.586D-03 Coeff: -0.558D-03 0.166D-03 0.216D-02 0.115D-02-0.182D-02-0.111D-01 Coeff: -0.132D-01 0.103D+00 0.999D-02-0.245D+00-0.375D-01 0.402D+00 Coeff: 0.792D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=3.54D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4325.56022273026 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4325.56022273034 IErMin=19 ErrMin= 1.82D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 6.57D-14 BMatP= 8.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-07 0.610D-05-0.147D-05 0.751D-05-0.877D-05-0.758D-04 Coeff-Com: -0.982D-04-0.328D-04 0.263D-03 0.385D-03 0.555D-03-0.230D-02 Coeff-Com: -0.648D-02 0.147D-01 0.137D-01-0.897D-02-0.643D-01-0.231D-01 Coeff-Com: 0.220D+00 0.856D+00 Coeff: -0.407D-07 0.610D-05-0.147D-05 0.751D-05-0.877D-05-0.758D-04 Coeff: -0.982D-04-0.328D-04 0.263D-03 0.385D-03 0.555D-03-0.230D-02 Coeff: -0.648D-02 0.147D-01 0.137D-01-0.897D-02-0.643D-01-0.231D-01 Coeff: 0.220D+00 0.856D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=5.74D-08 DE= 8.37D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.56022273 A.U. after 20 cycles Convg = 0.4461D-08 -V/T = 2.0035 KE= 4.310369493955D+03 PE=-1.331530349303D+04 EE= 3.178846077582D+03 Leave Link 502 at Sat Feb 6 19:31:00 2010, MaxMem= 33554432 cpu: 57.7 (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 19:31:00 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 19:31:00 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 19:31:09 2010, MaxMem= 33554432 cpu: 8.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.60932731D+00 1.64166781D+00 8.57279142D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001527776 0.032443373 0.000623616 2 17 -0.000743671 0.008401028 -0.000310142 3 17 0.002834557 0.002002555 0.006769566 4 17 -0.002307219 -0.006259590 -0.001890771 5 6 0.002070083 -0.041619947 -0.080717601 6 6 -0.000438345 -0.047015041 0.084440953 7 17 0.005728643 0.017320198 0.015423241 8 1 -0.003395690 0.004075041 0.003335650 9 17 0.004364727 0.014414778 -0.009918826 10 17 -0.009640859 0.016237605 -0.017755687 ------------------------------------------------------------------- Cartesian Forces: Max 0.084440953 RMS 0.026097400 Leave Link 716 at Sat Feb 6 19:31:09 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 0.054218387 RMS 0.013390132 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 = .13390D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.92D-02 DEPred=-3.67D-02 R= 7.96D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9908D-01 Trust test= 7.96D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15736344 RMS(Int)= 0.01734786 Iteration 2 RMS(Cart)= 0.02132842 RMS(Int)= 0.00640988 Iteration 3 RMS(Cart)= 0.00043349 RMS(Int)= 0.00639905 Iteration 4 RMS(Cart)= 0.00000464 RMS(Int)= 0.00639905 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00639905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28389 -0.00840 -0.04937 0.00000 -0.04937 4.23452 R2 4.31241 -0.00245 0.00766 0.00000 0.00766 4.32007 R3 4.31165 -0.00208 0.00615 0.00000 0.00615 4.31780 R4 4.52710 -0.02490 -0.09407 0.00000 -0.08887 4.43823 R5 4.60901 -0.01320 0.09896 0.00000 0.09349 4.70250 R6 2.76386 -0.05422 -0.14145 0.00000 -0.14044 2.62342 R7 3.34338 0.01401 0.03492 0.00000 0.03492 3.37829 R8 2.02817 0.00457 0.01233 0.00000 0.01233 2.04050 R9 3.33990 0.01013 0.02797 0.00000 0.02797 3.36787 R10 3.34560 0.01784 0.03937 0.00000 0.03937 3.38498 A1 1.54096 0.00250 -0.05967 0.00000 -0.05953 1.48143 A2 1.53374 -0.00853 -0.07412 0.00000 -0.07486 1.45888 A3 2.82464 0.00526 0.01699 0.00000 0.01772 2.84236 A4 2.84406 0.00464 0.01644 0.00000 0.01735 2.86142 A5 1.57885 -0.00482 0.00721 0.00000 0.01234 1.59119 A6 1.62647 -0.00121 0.09928 0.00000 0.09448 1.72095 A7 1.60520 0.00925 0.07770 0.00000 0.07844 1.68364 A8 1.59893 0.00841 0.06833 0.00000 0.07081 1.66973 A9 1.78821 0.01832 0.09541 0.00000 0.09261 1.88082 A10 1.71582 -0.00672 -0.00259 0.00000 -0.00560 1.71022 A11 2.11573 0.00600 0.02183 0.00000 0.00559 2.12133 A12 2.08894 -0.00127 0.01121 0.00000 0.00718 2.09612 A13 2.07439 -0.00670 -0.04129 0.00000 -0.04515 2.02924 A14 1.81478 0.02032 0.13400 0.00000 0.12869 1.94347 A15 1.77212 0.00686 0.16218 0.00000 0.15544 1.92756 A16 2.17174 0.00720 0.04040 0.00000 0.03505 2.20679 A17 2.02429 0.00346 0.03568 0.00000 0.03149 2.05578 A18 2.07919 -0.01408 -0.09201 0.00000 -0.12092 1.95827 D1 1.04594 -0.00148 0.00280 0.00000 -0.00099 1.04495 D2 -1.08548 0.00235 0.01907 0.00000 0.01954 -1.06594 D3 2.54550 -0.00927 -0.16602 0.00000 -0.16871 2.37680 D4 0.41408 -0.00544 -0.14975 0.00000 -0.14817 0.26591 D5 -0.51083 -0.00227 0.00449 0.00000 -0.00107 -0.51191 D6 -2.64226 0.00157 0.02076 0.00000 0.01946 -2.62280 D7 -0.99699 0.00041 -0.00155 0.00000 -0.00989 -1.00689 D8 1.17155 -0.00375 0.00447 0.00000 0.00946 1.18101 D9 -2.64771 -0.00566 -0.12316 0.00000 -0.13070 -2.77842 D10 -0.47917 -0.00983 -0.11713 0.00000 -0.11135 -0.59052 D11 0.53912 -0.00166 -0.03267 0.00000 -0.03616 0.50296 D12 2.70766 -0.00583 -0.02664 0.00000 -0.01681 2.69086 D13 0.01765 0.00261 0.03530 0.00000 0.04026 0.05792 D14 -2.98699 0.03301 0.30919 0.00000 0.30610 -2.68088 D15 3.06061 -0.02124 -0.16195 0.00000 -0.15880 2.90182 D16 0.05597 0.00916 0.11194 0.00000 0.10704 0.16301 Item Value Threshold Converged? Maximum Force 0.054218 0.000450 NO RMS Force 0.013390 0.000300 NO Maximum Displacement 0.524807 0.001800 NO RMS Displacement 0.169073 0.001200 NO Predicted change in Energy=-2.701754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:09 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 -1.015526 0.105610 -0.009790 2 17 0 -1.027587 -2.134767 0.032527 3 17 0 -3.255125 -0.078452 0.410304 4 17 0 1.253257 -0.160939 0.037861 5 6 0 -1.030341 2.362635 0.639512 6 6 0 -0.968331 2.483408 -0.742090 7 17 0 0.404493 2.643648 1.668204 8 1 0 -1.986490 2.368185 1.141195 9 17 0 0.486285 2.835654 -1.709693 10 17 0 -2.477445 2.900001 -1.612500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.240810 0.000000 3 Cl 2.286080 3.055007 0.000000 4 Cl 2.284884 3.016335 4.524492 0.000000 5 C 2.348610 4.538178 3.310756 3.456186 0.000000 6 C 2.488456 4.683064 3.622233 3.540671 1.388256 7 Cl 3.357641 5.249719 4.731274 3.353226 1.787715 8 H 2.717864 4.735528 2.851259 4.255558 1.079786 9 Cl 3.549401 5.480167 5.194666 3.552712 2.835959 10 Cl 3.537585 5.491548 3.683437 5.100116 2.730281 6 7 8 9 10 6 C 0.000000 7 Cl 2.778460 0.000000 8 H 2.143989 2.463821 0.000000 9 Cl 1.782201 3.384338 3.802724 0.000000 10 Cl 1.791254 4.374278 2.847228 2.966022 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6101073 0.4334587 0.3397302 Leave Link 202 at Sat Feb 6 19:31:09 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1470.9526025972 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 19:31:09 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82706 NUsed= 87238 NTot= 87270 NSgBfM= 122 122 122 122 122 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:09 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:31:09 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= -4325.66334747297 Leave Link 401 at Sat Feb 6 19:31:11 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. 87135 words used for storage of precomputed grid. IEnd= 155212 IEndB= 155212 NGot= 33554432 MDV= 33432117 LenX= 33432117 LenY= 33415547 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.53983110243 DIIS: error= 1.22D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.53983110243 IErMin= 1 ErrMin= 1.22D-02 ErrMax= 1.22D-02 EMaxC= 1.00D-01 BMatC= 4.78D-02 BMatP= 4.78D-02 IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.26D-02 MaxDP=2.11D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.93D-03 CP: 1.00D+00 E= -4323.62785723856 Delta-E= 1.911973863875 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.73D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.53983110243 IErMin= 1 ErrMin= 1.22D-02 ErrMax= 2.73D-01 EMaxC= 1.00D+00 BMatC= 3.20D+00 BMatP= 4.78D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D+00 0.170D-01 Coeff: 0.983D+00 0.170D-01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.57D-03 MaxDP=4.76D-02 DE= 1.91D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.50D-03 CP: 9.98D-01 3.37D-02 E= -4325.56191914848 Delta-E= -1.934061909920 Rises=F Damp=F DIIS: error= 2.70D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.56191914848 IErMin= 1 ErrMin= 1.22D-02 ErrMax= 2.70D-02 EMaxC= 1.00D+00 BMatC= 2.41D-02 BMatP= 4.78D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D+00 0.629D-01 0.831D+00 Coeff: 0.107D+00 0.629D-01 0.831D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=2.30D-02 DE=-1.93D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.49D-04 CP: 9.99D-01 1.14D-01 9.15D-01 E= -4325.57125466547 Delta-E= -0.009335516993 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.57125466547 IErMin= 1 ErrMin= 1.22D-02 ErrMax= 1.32D-02 EMaxC= 1.00D+00 BMatC= 6.89D-03 BMatP= 2.41D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.125D-01 0.415D+00 0.574D+00 Coeff: -0.115D-02 0.125D-01 0.415D+00 0.574D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=8.47D-04 MaxDP=2.54D-02 DE=-9.34D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.49D-04 CP: 9.99D-01 1.04D-01 9.61D-01 5.07D-01 E= -4325.57482477481 Delta-E= -0.003570109337 Rises=F Damp=F DIIS: error= 2.35D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.57482477481 IErMin= 5 ErrMin= 2.35D-03 ErrMax= 2.35D-03 EMaxC= 1.00D+00 BMatC= 1.20D-03 BMatP= 6.89D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02-0.152D-02 0.195D+00 0.372D+00 0.438D+00 Coeff: -0.338D-02-0.152D-02 0.195D+00 0.372D+00 0.438D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.72D-04 MaxDP=1.30D-02 DE=-3.57D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 8.02D-05 CP: 9.99D-01 9.88D-02 9.65D-01 6.73D-01 5.31D-01 E= -4325.57609555100 Delta-E= -0.001270776193 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.57609555100 IErMin= 6 ErrMin= 1.64D-03 ErrMax= 1.64D-03 EMaxC= 1.00D+00 BMatC= 9.79D-05 BMatP= 1.20D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02-0.121D-02 0.960D-01 0.123D+00 0.150D+00 0.634D+00 Coeff: -0.174D-02-0.121D-02 0.960D-01 0.123D+00 0.150D+00 0.634D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.22D-05 MaxDP=1.18D-03 DE=-1.27D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.38D-05 CP: 9.99D-01 9.53D-02 9.71D-01 6.57D-01 5.44D-01 CP: 1.07D+00 E= -4325.57616138970 Delta-E= -0.000065838701 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.57616138970 IErMin= 7 ErrMin= 2.83D-04 ErrMax= 2.83D-04 EMaxC= 1.00D+00 BMatC= 7.76D-06 BMatP= 9.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03-0.285D-03 0.981D-02-0.335D-01-0.374D-01 0.403D+00 Coeff-Com: 0.659D+00 Coeff: -0.318D-03-0.285D-03 0.981D-02-0.335D-01-0.374D-01 0.403D+00 Coeff: 0.659D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=1.03D-03 DE=-6.58D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 9.99D-01 9.40D-02 9.76D-01 6.53D-01 5.47D-01 CP: 1.37D+00 1.17D+00 E= -4325.57617272096 Delta-E= -0.000011331254 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.57617272096 IErMin= 7 ErrMin= 2.83D-04 ErrMax= 2.97D-04 EMaxC= 1.00D+00 BMatC= 4.10D-06 BMatP= 7.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-04 0.639D-04-0.933D-02-0.267D-01-0.293D-01 0.139D+00 Coeff-Com: 0.323D+00 0.603D+00 Coeff: -0.139D-04 0.639D-04-0.933D-02-0.267D-01-0.293D-01 0.139D+00 Coeff: 0.323D+00 0.603D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=5.38D-04 DE=-1.13D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 9.99D-01 9.49D-02 9.76D-01 6.60D-01 5.62D-01 CP: 1.50D+00 1.30D+00 1.15D+00 E= -4325.57617888615 Delta-E= -0.000006165188 Rises=F Damp=F DIIS: error= 7.43D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.57617888615 IErMin= 9 ErrMin= 7.43D-05 ErrMax= 7.43D-05 EMaxC= 1.00D+00 BMatC= 3.33D-07 BMatP= 4.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03 0.120D-03-0.101D-01-0.364D-02-0.378D-02-0.689D-01 Coeff-Com: -0.101D+00 0.207D+00 0.980D+00 Coeff: 0.178D-03 0.120D-03-0.101D-01-0.364D-02-0.378D-02-0.689D-01 Coeff: -0.101D+00 0.207D+00 0.980D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=7.61D-04 DE=-6.17D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 5.58D-06 CP: 9.99D-01 9.52D-02 9.76D-01 6.67D-01 5.71D-01 CP: 1.66D+00 1.55D+00 1.76D+00 1.55D+00 E= -4325.57618219281 Delta-E= -0.000003306666 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.57618219281 IErMin=10 ErrMin= 6.46D-05 ErrMax= 6.46D-05 EMaxC= 1.00D+00 BMatC= 2.85D-07 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-04-0.321D-05 0.194D-02 0.894D-02 0.956D-02-0.110D+00 Coeff-Com: -0.190D+00-0.235D+00 0.300D+00 0.121D+01 Coeff: 0.941D-04-0.321D-05 0.194D-02 0.894D-02 0.956D-02-0.110D+00 Coeff: -0.190D+00-0.235D+00 0.300D+00 0.121D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=8.37D-04 DE=-3.31D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.76D-06 CP: 9.99D-01 9.51D-02 9.77D-01 6.69D-01 5.80D-01 CP: 1.82D+00 1.81D+00 2.40D+00 2.37D+00 1.74D+00 E= -4325.57618415466 Delta-E= -0.000001961850 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.57618415466 IErMin=11 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D+00 BMatC= 2.61D-08 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04-0.149D-04 0.258D-02 0.481D-02 0.517D-02-0.283D-01 Coeff-Com: -0.535D-01-0.125D+00-0.475D-01 0.449D+00 0.792D+00 Coeff: -0.116D-04-0.149D-04 0.258D-02 0.481D-02 0.517D-02-0.283D-01 Coeff: -0.535D-01-0.125D+00-0.475D-01 0.449D+00 0.792D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=2.13D-04 DE=-1.96D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 9.99D-01 9.52D-02 9.77D-01 6.69D-01 5.81D-01 CP: 1.85D+00 1.87D+00 2.57D+00 2.62D+00 2.14D+00 CP: 1.31D+00 E= -4325.57618434272 Delta-E= -0.000000188059 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.57618434272 IErMin=12 ErrMin= 6.47D-06 ErrMax= 6.47D-06 EMaxC= 1.00D+00 BMatC= 5.04D-09 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-04 0.129D-05 0.204D-03-0.636D-03-0.902D-03 0.196D-01 Coeff-Com: 0.326D-01 0.236D-01-0.922D-01-0.187D+00 0.223D+00 0.982D+00 Coeff: -0.308D-04 0.129D-05 0.204D-03-0.636D-03-0.902D-03 0.196D-01 Coeff: 0.326D-01 0.236D-01-0.922D-01-0.187D+00 0.223D+00 0.982D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=1.06D-04 DE=-1.88D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 9.91D-07 CP: 9.99D-01 9.52D-02 9.77D-01 6.69D-01 5.81D-01 CP: 1.85D+00 1.89D+00 2.66D+00 2.75D+00 2.42D+00 CP: 1.68D+00 1.47D+00 E= -4325.57618439349 Delta-E= -0.000000050764 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.57618439349 IErMin=13 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D+00 BMatC= 9.72D-10 BMatP= 5.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-05 0.302D-05-0.620D-03-0.111D-02-0.127D-02 0.654D-02 Coeff-Com: 0.147D-01 0.324D-01 0.559D-02-0.123D+00-0.178D+00 0.134D+00 Coeff-Com: 0.111D+01 Coeff: 0.483D-05 0.302D-05-0.620D-03-0.111D-02-0.127D-02 0.654D-02 Coeff: 0.147D-01 0.324D-01 0.559D-02-0.123D+00-0.178D+00 0.134D+00 Coeff: 0.111D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=4.08D-05 DE=-5.08D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 9.99D-01 9.52D-02 9.77D-01 6.68D-01 5.81D-01 CP: 1.85D+00 1.89D+00 2.69D+00 2.79D+00 2.56D+00 CP: 1.91D+00 1.94D+00 1.44D+00 E= -4325.57618440316 Delta-E= -0.000000009674 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.57618440316 IErMin=13 ErrMin= 2.72D-06 ErrMax= 4.88D-06 EMaxC= 1.00D+00 BMatC= 1.08D-09 BMatP= 9.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-05 0.617D-06-0.198D-03 0.163D-03 0.336D-03-0.269D-02 Coeff-Com: -0.482D-02 0.142D-02 0.217D-01 0.944D-02-0.916D-01-0.143D+00 Coeff-Com: 0.315D+00 0.895D+00 Coeff: 0.445D-05 0.617D-06-0.198D-03 0.163D-03 0.336D-03-0.269D-02 Coeff: -0.482D-02 0.142D-02 0.217D-01 0.944D-02-0.916D-01-0.143D+00 Coeff: 0.315D+00 0.895D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=1.30D-05 DE=-9.67D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 9.99D-01 9.52D-02 9.77D-01 6.68D-01 5.81D-01 CP: 1.85D+00 1.89D+00 2.70D+00 2.80D+00 2.59D+00 CP: 1.97D+00 2.11D+00 1.72D+00 1.34D+00 E= -4325.57618440501 Delta-E= -0.000000001851 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.57618440501 IErMin=15 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D+00 BMatC= 1.54D-10 BMatP= 9.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-06-0.448D-06 0.101D-03 0.214D-03 0.271D-03-0.246D-02 Coeff-Com: -0.457D-02-0.630D-02 0.199D-02 0.333D-01 0.262D-01-0.615D-01 Coeff-Com: -0.209D+00 0.193D+00 0.103D+01 Coeff: 0.570D-06-0.448D-06 0.101D-03 0.214D-03 0.271D-03-0.246D-02 Coeff: -0.457D-02-0.630D-02 0.199D-02 0.333D-01 0.262D-01-0.615D-01 Coeff: -0.209D+00 0.193D+00 0.103D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=5.89D-06 DE=-1.85D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 9.99D-01 9.52D-02 9.77D-01 6.68D-01 5.81D-01 CP: 1.85D+00 1.89D+00 2.70D+00 2.80D+00 2.60D+00 CP: 1.99D+00 2.18D+00 1.86D+00 1.73D+00 1.35D+00 E= -4325.57618440541 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.57618440541 IErMin=16 ErrMin= 4.06D-07 ErrMax= 4.06D-07 EMaxC= 1.00D+00 BMatC= 1.50D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-07-0.219D-06 0.589D-04 0.583D-04 0.524D-04-0.660D-03 Coeff-Com: -0.126D-02-0.214D-02-0.158D-02 0.110D-01 0.188D-01-0.789D-02 Coeff-Com: -0.104D+00-0.228D-01 0.348D+00 0.763D+00 Coeff: 0.197D-07-0.219D-06 0.589D-04 0.583D-04 0.524D-04-0.660D-03 Coeff: -0.126D-02-0.214D-02-0.158D-02 0.110D-01 0.188D-01-0.789D-02 Coeff: -0.104D+00-0.228D-01 0.348D+00 0.763D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.31D-06 DE=-3.95D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 9.99D-01 9.52D-02 9.77D-01 6.68D-01 5.81D-01 CP: 1.85D+00 1.89D+00 2.70D+00 2.80D+00 2.60D+00 CP: 1.99D+00 2.19D+00 1.88D+00 1.84D+00 1.61D+00 CP: 1.26D+00 E= -4325.57618440544 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.57618440544 IErMin=17 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D+00 BMatC= 4.45D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-06 0.866D-07-0.862D-05-0.388D-04-0.609D-04 0.671D-03 Coeff-Com: 0.107D-02 0.145D-02-0.181D-02-0.756D-02-0.371D-03 0.203D-01 Coeff-Com: 0.268D-01-0.851D-01-0.229D+00 0.325D+00 0.949D+00 Coeff: -0.325D-06 0.866D-07-0.862D-05-0.388D-04-0.609D-04 0.671D-03 Coeff: 0.107D-02 0.145D-02-0.181D-02-0.756D-02-0.371D-03 0.203D-01 Coeff: 0.268D-01-0.851D-01-0.229D+00 0.325D+00 0.949D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.62D-06 DE=-3.46D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 9.99D-01 9.52D-02 9.77D-01 6.68D-01 5.81D-01 CP: 1.85D+00 1.89D+00 2.70D+00 2.80D+00 2.60D+00 CP: 2.00D+00 2.19D+00 1.90D+00 1.94D+00 1.81D+00 CP: 1.80D+00 1.52D+00 E= -4325.57618440550 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.57618440550 IErMin=18 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D+00 BMatC= 8.10D-13 BMatP= 4.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-07 0.416D-07-0.160D-04-0.811D-05 0.860D-06-0.118D-05 Coeff-Com: 0.393D-04 0.279D-03 0.782D-03-0.577D-03-0.571D-02-0.424D-02 Coeff-Com: 0.220D-01 0.270D-01-0.251D-01-0.323D+00-0.298D+00 0.161D+01 Coeff: 0.736D-07 0.416D-07-0.160D-04-0.811D-05 0.860D-06-0.118D-05 Coeff: 0.393D-04 0.279D-03 0.782D-03-0.577D-03-0.571D-02-0.424D-02 Coeff: 0.220D-01 0.270D-01-0.251D-01-0.323D+00-0.298D+00 0.161D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.58D-06 DE=-6.28D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 9.99D-01 9.52D-02 9.77D-01 6.68D-01 5.81D-01 CP: 1.85D+00 1.89D+00 2.70D+00 2.80D+00 2.60D+00 CP: 2.00D+00 2.20D+00 1.91D+00 1.99D+00 1.97D+00 CP: 2.30D+00 2.42D+00 2.12D+00 E= -4325.57618440553 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.14D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4325.57618440553 IErMin=19 ErrMin= 8.14D-08 ErrMax= 8.14D-08 EMaxC= 1.00D+00 BMatC= 3.79D-13 BMatP= 8.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-06-0.189D-07-0.422D-05 0.549D-05 0.156D-04-0.213D-03 Coeff-Com: -0.297D-03-0.394D-03 0.106D-02 0.201D-02-0.234D-02-0.870D-02 Coeff-Com: 0.158D-02 0.409D-01 0.673D-01-0.245D+00-0.420D+00 0.678D+00 Coeff-Com: 0.886D+00 Coeff: 0.160D-06-0.189D-07-0.422D-05 0.549D-05 0.156D-04-0.213D-03 Coeff: -0.297D-03-0.394D-03 0.106D-02 0.201D-02-0.234D-02-0.870D-02 Coeff: 0.158D-02 0.409D-01 0.673D-01-0.245D+00-0.420D+00 0.678D+00 Coeff: 0.886D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.72D-08 MaxDP=1.14D-06 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4325.57618440545 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4325.57618440553 IErMin=20 ErrMin= 3.39D-08 ErrMax= 3.39D-08 EMaxC= 1.00D+00 BMatC= 8.87D-14 BMatP= 3.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-07-0.287D-07 0.489D-05 0.663D-05 0.818D-05-0.101D-03 Coeff-Com: -0.153D-03-0.353D-03 0.329D-03 0.108D-02 0.131D-02-0.277D-02 Coeff-Com: -0.823D-02 0.110D-01 0.455D-01 0.163D-01-0.662D-01-0.361D+00 Coeff-Com: 0.354D+00 0.101D+01 Coeff: 0.283D-07-0.287D-07 0.489D-05 0.663D-05 0.818D-05-0.101D-03 Coeff: -0.153D-03-0.353D-03 0.329D-03 0.108D-02 0.131D-02-0.277D-02 Coeff: -0.823D-02 0.110D-01 0.455D-01 0.163D-01-0.662D-01-0.361D+00 Coeff: 0.354D+00 0.101D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=6.42D-07 DE= 7.64D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 E= -4325.57618440545 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4325.57618440553 IErMin=20 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D+00 BMatC= 9.59D-15 BMatP= 8.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-07 0.953D-06-0.876D-07-0.110D-05 0.186D-04 0.277D-04 Coeff-Com: 0.402D-04-0.127D-03-0.181D-03 0.376D-03 0.871D-03-0.714D-03 Coeff-Com: -0.426D-02-0.751D-02 0.308D-01 0.534D-01-0.967D-01-0.113D+00 Coeff-Com: 0.423D-01 0.109D+01 Coeff: -0.159D-07 0.953D-06-0.876D-07-0.110D-05 0.186D-04 0.277D-04 Coeff: 0.402D-04-0.127D-03-0.181D-03 0.376D-03 0.871D-03-0.714D-03 Coeff: -0.426D-02-0.751D-02 0.308D-01 0.534D-01-0.967D-01-0.113D+00 Coeff: 0.423D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.00D-09 MaxDP=1.32D-07 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.57618441 A.U. after 21 cycles Convg = 0.7000D-08 -V/T = 2.0035 KE= 4.310432157841D+03 PE=-1.325574359478D+04 EE= 3.148782649937D+03 Leave Link 502 at Sat Feb 6 19:32:12 2010, MaxMem= 33554432 cpu: 60.2 (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 19:32:12 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:32:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:32:20 2010, MaxMem= 33554432 cpu: 8.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.59014490D+00 1.66298011D+00-1.01277090D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003181861 0.035665404 -0.001575119 2 17 -0.002515012 -0.001612689 -0.001766072 3 17 0.003251934 0.014749986 0.000770474 4 17 -0.003168367 0.011706937 -0.001535576 5 6 0.001158444 -0.038166240 -0.026876414 6 6 -0.001889229 -0.034994259 0.028801150 7 17 0.005690653 0.007037840 0.009311980 8 1 -0.000125132 0.001819223 0.001018784 9 17 0.008506630 0.002276119 0.000016861 10 17 -0.014091783 0.001517679 -0.008166067 ------------------------------------------------------------------- Cartesian Forces: Max 0.038166240 RMS 0.014641233 Leave Link 716 at Sat Feb 6 19:32:20 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 0.034780883 RMS 0.010523204 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 = .10523D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00820 0.01209 0.01352 0.03307 0.03621 Eigenvalues --- 0.04999 0.06185 0.06831 0.07683 0.10101 Eigenvalues --- 0.11300 0.11303 0.11440 0.12067 0.14682 Eigenvalues --- 0.23015 0.24146 0.24993 0.25507 0.28439 Eigenvalues --- 0.29539 0.29543 0.33076 0.372141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.03793743D-02 EMin= 8.19793771D-03 Quartic linear search produced a step of -0.09707. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.08111709 RMS(Int)= 0.02196094 Iteration 2 RMS(Cart)= 0.02546840 RMS(Int)= 0.00044470 Iteration 3 RMS(Cart)= 0.00004207 RMS(Int)= 0.00044341 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23452 0.00159 0.00479 -0.00587 -0.00108 4.23344 R2 4.32007 -0.00423 -0.00074 -0.02488 -0.02562 4.29444 R3 4.31780 -0.00454 -0.00060 -0.02629 -0.02689 4.29091 R4 4.43823 -0.02811 0.00863 -0.31267 -0.30410 4.13413 R5 4.70250 -0.03478 -0.00908 -0.29248 -0.30126 4.40124 R6 2.62342 -0.01015 0.01363 -0.07291 -0.05970 2.56373 R7 3.37829 0.01103 -0.00339 0.03803 0.03464 3.41294 R8 2.04050 0.00060 -0.00120 0.00471 0.00352 2.04402 R9 3.36787 0.00738 -0.00271 0.02647 0.02375 3.39162 R10 3.38498 0.01620 -0.00382 0.05287 0.04905 3.43403 A1 1.48143 0.01970 0.00578 0.05028 0.05589 1.53733 A2 1.45888 0.01563 0.00727 0.03627 0.04363 1.50251 A3 2.84236 0.00049 -0.00172 -0.00689 -0.00960 2.83276 A4 2.86142 -0.00240 -0.00168 -0.01538 -0.01810 2.84332 A5 1.59119 -0.01888 -0.00120 -0.06929 -0.07113 1.52006 A6 1.72095 -0.01859 -0.00917 -0.03884 -0.04701 1.67394 A7 1.68364 -0.01502 -0.00761 -0.02163 -0.02882 1.65482 A8 1.66973 -0.01482 -0.00687 -0.03585 -0.04282 1.62691 A9 1.88082 0.01068 -0.00899 0.07633 0.06745 1.94827 A10 1.71022 -0.00243 0.00054 0.00276 0.00352 1.71374 A11 2.12133 0.00298 -0.00054 0.01753 0.01774 2.13906 A12 2.09612 -0.00104 -0.00070 -0.00645 -0.00742 2.08870 A13 2.02924 -0.00336 0.00438 -0.03269 -0.02892 2.00032 A14 1.94347 0.00384 -0.01249 0.04415 0.03228 1.97575 A15 1.92756 -0.00662 -0.01509 0.01559 0.00100 1.92856 A16 2.20679 -0.00247 -0.00340 -0.01412 -0.01705 2.18974 A17 2.05578 -0.00059 -0.00306 0.01081 0.00811 2.06389 A18 1.95827 0.00306 0.01174 -0.01257 0.00017 1.95844 D1 1.04495 -0.00150 0.00010 0.00735 0.00771 1.05267 D2 -1.06594 -0.00047 -0.00190 0.01518 0.01303 -1.05291 D3 2.37680 0.00375 0.01638 -0.04332 -0.02611 2.35069 D4 0.26591 0.00479 0.01438 -0.03549 -0.02079 0.24511 D5 -0.51191 -0.00587 0.00010 -0.04517 -0.04494 -0.55684 D6 -2.62280 -0.00484 -0.00189 -0.03734 -0.03962 -2.66242 D7 -1.00689 -0.00387 0.00096 -0.05414 -0.05301 -1.05990 D8 1.18101 -0.00198 -0.00092 -0.02647 -0.02746 1.15355 D9 -2.77842 -0.00854 0.01269 -0.08885 -0.07636 -2.85478 D10 -0.59052 -0.00665 0.01081 -0.06118 -0.05081 -0.64133 D11 0.50296 0.00142 0.00351 -0.04577 -0.04193 0.46104 D12 2.69086 0.00330 0.00163 -0.01810 -0.01638 2.67448 D13 0.05792 0.00428 -0.00391 0.04209 0.03807 0.09598 D14 -2.68088 0.00357 -0.02971 0.09354 0.06366 -2.61722 D15 2.90182 -0.00192 0.01541 -0.04943 -0.03379 2.86803 D16 0.16301 -0.00263 -0.01039 0.00202 -0.00819 0.15482 Item Value Threshold Converged? Maximum Force 0.034781 0.000450 NO RMS Force 0.010523 0.000300 NO Maximum Displacement 0.384934 0.001800 NO RMS Displacement 0.101291 0.001200 NO Predicted change in Energy=-1.934270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:20 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 -1.013201 0.165838 -0.018816 2 17 0 -1.043855 -2.074066 0.004817 3 17 0 -3.233859 0.125246 0.462211 4 17 0 1.249829 -0.020074 -0.017487 5 6 0 -1.025984 2.257279 0.622810 6 6 0 -0.961607 2.384195 -0.726372 7 17 0 0.373053 2.631014 1.702082 8 1 0 -1.988791 2.261356 1.115706 9 17 0 0.512762 2.793022 -1.664615 10 17 0 -2.485155 2.801173 -1.624807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.240238 0.000000 3 Cl 2.272522 3.137244 0.000000 4 Cl 2.270653 3.079020 4.511616 0.000000 5 C 2.187687 4.375247 3.073446 3.282627 0.000000 6 C 2.329036 4.518572 3.417413 3.342675 1.356667 7 Cl 3.310632 5.198664 4.563547 3.279317 1.806048 8 H 2.574901 4.574152 2.557384 4.120402 1.081648 9 Cl 3.455331 5.375742 5.067305 3.342126 2.808393 10 Cl 3.419189 5.338631 3.475168 4.949042 2.734371 6 7 8 9 10 6 C 0.000000 7 Cl 2.782018 0.000000 8 H 2.112688 2.461461 0.000000 9 Cl 1.794771 3.373487 3.777648 0.000000 10 Cl 1.817211 4.389362 2.836934 2.998192 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6095224 0.4585788 0.3592021 Leave Link 202 at Sat Feb 6 19:32:20 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1496.0390394166 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 19:32:20 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82706 NUsed= 87217 NTot= 87249 NSgBfM= 121 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:21 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 19:32:21 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= -4325.70514799239 Leave Link 401 at Sat Feb 6 19:32:23 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. 87114 words used for storage of precomputed grid. IEnd= 155191 IEndB= 155191 NGot= 33554432 MDV= 33432138 LenX= 33432138 LenY= 33415568 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.59262294299 DIIS: error= 9.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.59262294299 IErMin= 1 ErrMin= 9.96D-03 ErrMax= 9.96D-03 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02 IDIUse=3 WtCom= 9.00D-01 WtEn= 9.96D-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=2.86D-03 MaxDP=9.62D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.02D-03 CP: 1.00D+00 E= -4325.59566828764 Delta-E= -0.003045344649 Rises=F Damp=F DIIS: error= 1.56D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.59566828764 IErMin= 1 ErrMin= 9.96D-03 ErrMax= 1.56D-02 EMaxC= 1.00D-01 BMatC= 9.60D-03 BMatP= 2.03D-02 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 Coeff-Com: 0.330D+00 0.670D+00 Coeff-En: 0.264D+00 0.736D+00 Coeff: 0.319D+00 0.681D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.92D-03 MaxDP=5.71D-02 DE=-3.05D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.81D-03 CP: 9.99D-01 5.18D-01 E= -4325.52695135028 Delta-E= 0.068716937365 Rises=F Damp=F DIIS: error= 6.21D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.59566828764 IErMin= 1 ErrMin= 9.96D-03 ErrMax= 6.21D-02 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 9.60D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.830D+00 0.170D+00 Coeff: 0.000D+00 0.830D+00 0.170D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.48D-03 MaxDP=2.45D-02 DE= 6.87D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.69D-04 CP: 1.00D+00 7.55D-01 5.11D-01 E= -4325.59263830920 Delta-E= -0.065686958920 Rises=F Damp=F DIIS: error= 1.99D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.59566828764 IErMin= 1 ErrMin= 9.96D-03 ErrMax= 1.99D-02 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 9.60D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.560D+00 0.000D+00 0.440D+00 Coeff: 0.000D+00 0.560D+00 0.000D+00 0.440D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=8.06D-04 MaxDP=2.31D-02 DE=-6.57D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 8.22D-05 CP: 1.00D+00 9.17D-01 2.71D-01 4.84D-01 E= -4325.60167640173 Delta-E= -0.009038092532 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.60167640173 IErMin= 5 ErrMin= 2.09D-03 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 9.60D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: -0.222D-02 0.211D+00-0.336D-01 0.209D+00 0.616D+00 Coeff-En: 0.000D+00 0.202D-01 0.000D+00 0.000D+00 0.980D+00 Coeff: -0.217D-02 0.207D+00-0.329D-01 0.205D+00 0.623D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.76D-03 DE=-9.04D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.87D-05 CP: 1.00D+00 9.36D-01 2.42D-01 5.48D-01 9.80D-01 E= -4325.60177991596 Delta-E= -0.000103514230 Rises=F Damp=F DIIS: error= 3.65D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.60177991596 IErMin= 6 ErrMin= 3.65D-04 ErrMax= 3.65D-04 EMaxC= 1.00D-01 BMatC= 8.00D-06 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: -0.584D-03 0.227D-01-0.111D-01 0.340D-01 0.303D+00 0.652D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.732D-01 0.927D+00 Coeff: -0.582D-03 0.226D-01-0.111D-01 0.338D-01 0.302D+00 0.653D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=5.37D-04 DE=-1.04D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 9.37D-01 2.46D-01 5.61D-01 1.18D+00 CP: 1.07D+00 E= -4325.60178874137 Delta-E= -0.000008825409 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.60178874137 IErMin= 7 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 8.00D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.126D-03-0.300D-01 0.462D-02-0.266D-01 0.104D-01 0.291D+00 Coeff-Com: 0.750D+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: 0.126D-03-0.300D-01 0.461D-02-0.266D-01 0.104D-01 0.291D+00 Coeff: 0.751D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=3.94D-04 DE=-8.83D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 8.69D-06 CP: 1.00D+00 9.37D-01 2.49D-01 5.67D-01 1.30D+00 CP: 1.32D+00 1.30D+00 E= -4325.60179248074 Delta-E= -0.000003739367 Rises=F Damp=F DIIS: error= 6.28D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.60179248074 IErMin= 8 ErrMin= 6.28D-05 ErrMax= 6.28D-05 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.204D-01 0.624D-02-0.227D-01-0.971D-01-0.764D-01 Coeff-Com: 0.400D+00 0.810D+00 Coeff: 0.255D-03-0.204D-01 0.624D-02-0.227D-01-0.971D-01-0.764D-01 Coeff: 0.400D+00 0.810D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.60D-04 DE=-3.74D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.59D-06 CP: 1.00D+00 9.38D-01 2.50D-01 5.71D-01 1.39D+00 CP: 1.54D+00 1.82D+00 1.37D+00 E= -4325.60179414342 Delta-E= -0.000001662684 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.60179414342 IErMin= 9 ErrMin= 4.09D-05 ErrMax= 4.09D-05 EMaxC= 1.00D-01 BMatC= 7.64D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-06 0.904D-02-0.176D-02 0.843D-02-0.242D-01-0.145D+00 Coeff-Com: -0.243D+00 0.175D+00 0.122D+01 Coeff: -0.810D-06 0.904D-02-0.176D-02 0.843D-02-0.242D-01-0.145D+00 Coeff: -0.243D+00 0.175D+00 0.122D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=3.85D-04 DE=-1.66D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.63D-06 CP: 1.00D+00 9.38D-01 2.50D-01 5.79D-01 1.47D+00 CP: 1.72D+00 2.32D+00 2.11D+00 1.68D+00 E= -4325.60179495224 Delta-E= -0.000000808825 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.60179495224 IErMin=10 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 7.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-04 0.408D-02-0.115D-02 0.418D-02 0.119D-01-0.162D-01 Coeff-Com: -0.137D+00-0.111D+00 0.350D+00 0.895D+00 Coeff: -0.356D-04 0.408D-02-0.115D-02 0.418D-02 0.119D-01-0.162D-01 Coeff: -0.137D+00-0.111D+00 0.350D+00 0.895D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=1.34D-04 DE=-8.09D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 9.38D-01 2.50D-01 5.80D-01 1.48D+00 CP: 1.76D+00 2.46D+00 2.38D+00 2.12D+00 1.39D+00 E= -4325.60179506234 Delta-E= -0.000000110093 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.60179506234 IErMin=11 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-05-0.156D-02 0.536D-04-0.163D-02 0.132D-01 0.424D-01 Coeff-Com: 0.244D-01-0.106D+00-0.234D+00 0.390D+00 0.873D+00 Coeff: -0.665D-05-0.156D-02 0.536D-04-0.163D-02 0.132D-01 0.424D-01 Coeff: 0.244D-01-0.106D+00-0.234D+00 0.390D+00 0.873D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=6.76D-05 DE=-1.10D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 5.67D-07 CP: 1.00D+00 9.38D-01 2.50D-01 5.79D-01 1.49D+00 CP: 1.77D+00 2.52D+00 2.50D+00 2.34D+00 1.90D+00 CP: 1.24D+00 E= -4325.60179508902 Delta-E= -0.000000026681 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.60179508902 IErMin=12 ErrMin= 9.66D-06 ErrMax= 9.66D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 7.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-05-0.182D-02 0.401D-03-0.215D-02-0.250D-02 0.140D-01 Coeff-Com: 0.526D-01 0.644D-02-0.173D+00-0.983D-01 0.230D+00 0.974D+00 Coeff: 0.800D-05-0.182D-02 0.401D-03-0.215D-02-0.250D-02 0.140D-01 Coeff: 0.526D-01 0.644D-02-0.173D+00-0.983D-01 0.230D+00 0.974D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.32D-05 DE=-2.67D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 9.38D-01 2.50D-01 5.79D-01 1.49D+00 CP: 1.77D+00 2.54D+00 2.55D+00 2.44D+00 2.15D+00 CP: 1.59D+00 1.30D+00 E= -4325.60179509707 Delta-E= -0.000000008056 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.60179509707 IErMin=13 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 4.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-05 0.682D-04 0.113D-04 0.147D-03-0.331D-02-0.844D-02 Coeff-Com: 0.441D-03 0.246D-01 0.353D-01-0.117D+00-0.179D+00 0.176D+00 Coeff-Com: 0.107D+01 Coeff: 0.242D-05 0.682D-04 0.113D-04 0.147D-03-0.331D-02-0.844D-02 Coeff: 0.441D-03 0.246D-01 0.353D-01-0.117D+00-0.179D+00 0.176D+00 Coeff: 0.107D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=7.90D-07 MaxDP=1.85D-05 DE=-8.06D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 9.38D-01 2.50D-01 5.79D-01 1.49D+00 CP: 1.77D+00 2.55D+00 2.57D+00 2.48D+00 2.27D+00 CP: 1.76D+00 1.70D+00 1.44D+00 E= -4325.60179509816 Delta-E= -0.000000001088 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.60179509816 IErMin=14 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-06 0.210D-03-0.455D-04 0.320D-03-0.911D-03-0.463D-02 Coeff-Com: -0.557D-02 0.848D-02 0.324D-01-0.425D-01-0.903D-01-0.824D-02 Coeff-Com: 0.463D+00 0.648D+00 Coeff: 0.400D-06 0.210D-03-0.455D-04 0.320D-03-0.911D-03-0.463D-02 Coeff: -0.557D-02 0.848D-02 0.324D-01-0.425D-01-0.903D-01-0.824D-02 Coeff: 0.463D+00 0.648D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=3.42D-06 DE=-1.09D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 6.67D-08 CP: 1.00D+00 9.38D-01 2.50D-01 5.79D-01 1.49D+00 CP: 1.77D+00 2.55D+00 2.57D+00 2.48D+00 2.28D+00 CP: 1.78D+00 1.77D+00 1.65D+00 1.21D+00 E= -4325.60179509836 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.60179509836 IErMin=15 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-06 0.314D-04-0.117D-04 0.422D-04 0.791D-03 0.160D-02 Coeff-Com: -0.162D-02-0.585D-02-0.348D-02 0.281D-01 0.417D-01-0.592D-01 Coeff-Com: -0.255D+00 0.140D+00 0.111D+01 Coeff: -0.695D-06 0.314D-04-0.117D-04 0.422D-04 0.791D-03 0.160D-02 Coeff: -0.162D-02-0.585D-02-0.348D-02 0.281D-01 0.417D-01-0.592D-01 Coeff: -0.255D+00 0.140D+00 0.111D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=3.27D-06 DE=-1.96D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 9.38D-01 2.50D-01 5.79D-01 1.49D+00 CP: 1.77D+00 2.55D+00 2.57D+00 2.48D+00 2.28D+00 CP: 1.80D+00 1.84D+00 1.89D+00 1.82D+00 1.59D+00 E= -4325.60179509847 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.60179509847 IErMin=16 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 8.03D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-07-0.102D-03 0.257D-04-0.172D-03 0.231D-03 0.192D-02 Coeff-Com: 0.338D-02-0.250D-02-0.165D-01 0.171D-01 0.357D-01 0.151D-01 Coeff-Com: -0.222D+00-0.316D+00 0.114D+00 0.137D+01 Coeff: -0.974D-07-0.102D-03 0.257D-04-0.172D-03 0.231D-03 0.192D-02 Coeff: 0.338D-02-0.250D-02-0.165D-01 0.171D-01 0.357D-01 0.151D-01 Coeff: -0.222D+00-0.316D+00 0.114D+00 0.137D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=3.47D-06 DE=-1.09D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 9.38D-01 2.50D-01 5.79D-01 1.49D+00 CP: 1.77D+00 2.55D+00 2.57D+00 2.48D+00 2.28D+00 CP: 1.81D+00 1.91D+00 2.12D+00 2.39D+00 2.47D+00 CP: 1.82D+00 E= -4325.60179509852 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.60179509852 IErMin=17 ErrMin= 8.43D-08 ErrMax= 8.43D-08 EMaxC= 1.00D-01 BMatC= 6.27D-13 BMatP= 8.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-06-0.337D-04 0.106D-04-0.527D-04-0.905D-04 0.922D-04 Coeff-Com: 0.124D-02 0.808D-03-0.305D-02-0.396D-02-0.573D-02 0.218D-01 Coeff-Com: 0.305D-01-0.862D-01-0.256D+00 0.221D+00 0.108D+01 Coeff: 0.113D-06-0.337D-04 0.106D-04-0.527D-04-0.905D-04 0.922D-04 Coeff: 0.124D-02 0.808D-03-0.305D-02-0.396D-02-0.573D-02 0.218D-01 Coeff: 0.305D-01-0.862D-01-0.256D+00 0.221D+00 0.108D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=6.69D-08 MaxDP=1.27D-06 DE=-5.18D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 7.40D-09 CP: 1.00D+00 9.38D-01 2.50D-01 5.79D-01 1.49D+00 CP: 1.77D+00 2.55D+00 2.56D+00 2.48D+00 2.28D+00 CP: 1.81D+00 1.93D+00 2.18D+00 2.59D+00 2.81D+00 CP: 2.27D+00 1.26D+00 E= -4325.60179509852 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.60179509852 IErMin=18 ErrMin= 4.96D-08 ErrMax= 4.96D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 6.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-07-0.431D-05 0.179D-05-0.341D-05-0.558D-04-0.132D-03 Coeff-Com: 0.155D-03 0.557D-03 0.352D-03-0.340D-02-0.568D-02 0.746D-02 Coeff-Com: 0.357D-01-0.651D-03-0.126D+00-0.470D-01 0.469D+00 0.670D+00 Coeff: 0.576D-07-0.431D-05 0.179D-05-0.341D-05-0.558D-04-0.132D-03 Coeff: 0.155D-03 0.557D-03 0.352D-03-0.340D-02-0.568D-02 0.746D-02 Coeff: 0.357D-01-0.651D-03-0.126D+00-0.470D-01 0.469D+00 0.670D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.66D-07 DE=-6.37D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 2.73D-09 CP: 1.00D+00 9.38D-01 2.50D-01 5.79D-01 1.49D+00 CP: 1.77D+00 2.55D+00 2.56D+00 2.48D+00 2.28D+00 CP: 1.81D+00 1.93D+00 2.19D+00 2.62D+00 2.85D+00 CP: 2.35D+00 1.38D+00 9.93D-01 E= -4325.60179509852 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.68D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -4325.60179509852 IErMin=19 ErrMin= 9.68D-09 ErrMax= 9.68D-09 EMaxC= 1.00D-01 BMatC= 1.05D-14 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-08 0.498D-05-0.140D-05 0.928D-05-0.113D-04-0.808D-04 Coeff-Com: -0.175D-03 0.102D-03 0.752D-03-0.719D-03-0.118D-02-0.103D-02 Coeff-Com: 0.898D-02 0.144D-01-0.111D-01-0.482D-01 0.908D-02 0.210D+00 Coeff-Com: 0.819D+00 Coeff: 0.234D-08 0.498D-05-0.140D-05 0.928D-05-0.113D-04-0.808D-04 Coeff: -0.175D-03 0.102D-03 0.752D-03-0.719D-03-0.118D-02-0.103D-02 Coeff: 0.898D-02 0.144D-01-0.111D-01-0.482D-01 0.908D-02 0.210D+00 Coeff: 0.819D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=3.74D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.60179510 A.U. after 19 cycles Convg = 0.3317D-08 -V/T = 2.0035 KE= 4.310405002302D+03 PE=-1.330559795733D+04 EE= 3.173552120511D+03 Leave Link 502 at Sat Feb 6 19:33:18 2010, MaxMem= 33554432 cpu: 55.6 (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 19:33:19 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 19:33:19 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 19:33:29 2010, MaxMem= 33554432 cpu: 10.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.57216440D+00 1.20352655D+00-8.16399544D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.005546213 0.047965531 -0.004776294 2 17 -0.003097690 -0.001850995 -0.000846793 3 17 -0.000011981 0.005203284 0.001737032 4 17 -0.002035426 0.003795499 -0.000847872 5 6 -0.000371993 -0.038342863 0.013412175 6 6 -0.000080650 -0.034525042 -0.009887997 7 17 0.001467924 0.007427698 0.006214698 8 1 0.001488643 0.004170435 0.000898729 9 17 0.002402102 0.004135752 -0.000492543 10 17 -0.005307141 0.002020701 -0.005411136 ------------------------------------------------------------------- Cartesian Forces: Max 0.047965531 RMS 0.013611676 Leave Link 716 at Sat Feb 6 19:33:29 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 0.032645722 RMS 0.008238607 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 = .82386D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.56D-02 DEPred=-1.93D-02 R= 1.32D+00 SS= 1.41D+00 RLast= 4.90D-01 DXNew= 8.4853D-01 1.4714D+00 Trust test= 1.32D+00 RLast= 4.90D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00851 0.01260 0.01387 0.01660 0.03387 Eigenvalues --- 0.03659 0.05782 0.06189 0.07713 0.10110 Eigenvalues --- 0.11294 0.11405 0.11442 0.11897 0.14451 Eigenvalues --- 0.21282 0.24068 0.24940 0.25570 0.28859 Eigenvalues --- 0.29534 0.29557 0.37209 0.524741000.00000 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=-1.93815070D-02 EMin= 8.50616579D-03 Quartic linear search produced a step of 1.21952. Iteration 1 RMS(Cart)= 0.10424622 RMS(Int)= 0.09790031 Iteration 2 RMS(Cart)= 0.05188058 RMS(Int)= 0.05464699 Iteration 3 RMS(Cart)= 0.05098622 RMS(Int)= 0.01410499 Iteration 4 RMS(Cart)= 0.01988823 RMS(Int)= 0.00461903 Iteration 5 RMS(Cart)= 0.00011387 RMS(Int)= 0.00461812 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00461812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23344 0.00188 -0.00132 0.01229 0.01097 4.24441 R2 4.29444 0.00028 -0.03124 0.02437 -0.00687 4.28757 R3 4.29091 -0.00234 -0.03280 -0.00907 -0.04187 4.24904 R4 4.13413 -0.02361 -0.37086 -0.20775 -0.57670 3.55743 R5 4.40124 -0.03265 -0.36739 -0.35875 -0.72343 3.67781 R6 2.56373 0.02431 -0.07280 0.11560 0.03634 2.60007 R7 3.41294 0.00639 0.04225 0.02402 0.06627 3.47921 R8 2.04402 -0.00090 0.00429 -0.00331 0.00098 2.04499 R9 3.39162 0.00317 0.02897 0.01009 0.03905 3.43068 R10 3.43403 0.00759 0.05982 0.02412 0.08394 3.51797 A1 1.53733 0.00690 0.06816 0.00861 0.07474 1.61207 A2 1.50251 0.00526 0.05321 -0.00106 0.05281 1.55532 A3 2.83276 -0.00430 -0.01171 -0.03351 -0.05533 2.77743 A4 2.84332 -0.00606 -0.02207 -0.04023 -0.07273 2.77059 A5 1.52006 -0.00828 -0.08674 -0.02236 -0.11295 1.40711 A6 1.67394 -0.00513 -0.05733 0.00430 -0.04474 1.62921 A7 1.65482 -0.00469 -0.03515 -0.00599 -0.03838 1.61645 A8 1.62691 -0.00508 -0.05222 0.00845 -0.04211 1.58480 A9 1.94827 0.01349 0.08225 0.10334 0.18535 2.13362 A10 1.71374 0.00123 0.00429 0.04352 0.04684 1.76058 A11 2.13906 0.00346 0.02163 0.01587 0.04560 2.18466 A12 2.08870 -0.00039 -0.00904 -0.00154 -0.01258 2.07613 A13 2.00032 -0.00470 -0.03527 -0.03038 -0.07708 1.92324 A14 1.97575 0.00690 0.03936 0.05799 0.10207 2.07782 A15 1.92856 -0.00353 0.00122 0.00862 0.01225 1.94082 A16 2.18974 0.00028 -0.02080 0.00412 -0.01545 2.17428 A17 2.06389 0.00030 0.00990 -0.00137 0.00945 2.07334 A18 1.95844 -0.00170 0.00021 -0.03795 -0.04400 1.91444 D1 1.05267 0.00038 0.00941 0.01991 0.03365 1.08631 D2 -1.05291 -0.00032 0.01589 -0.01052 0.00179 -1.05112 D3 2.35069 0.00089 -0.03184 0.00738 -0.01497 2.33572 D4 0.24511 0.00019 -0.02536 -0.02306 -0.04683 0.19829 D5 -0.55684 -0.00134 -0.05480 0.04910 -0.00406 -0.56091 D6 -2.66242 -0.00204 -0.04832 0.01867 -0.03592 -2.69834 D7 -1.05990 -0.00222 -0.06465 -0.00586 -0.07175 -1.13165 D8 1.15355 -0.00195 -0.03349 -0.00412 -0.03434 1.11921 D9 -2.85478 -0.00405 -0.09313 -0.01640 -0.11517 -2.96995 D10 -0.64133 -0.00377 -0.06196 -0.01465 -0.07776 -0.71909 D11 0.46104 -0.00022 -0.05113 0.02230 -0.02857 0.43247 D12 2.67448 0.00005 -0.01997 0.02404 0.00884 2.68332 D13 0.09598 0.00198 0.04642 -0.02515 0.02258 0.11856 D14 -2.61722 0.00556 0.07764 0.08497 0.15700 -2.46022 D15 2.86803 -0.00426 -0.04121 -0.08336 -0.11842 2.74960 D16 0.15482 -0.00068 -0.00999 0.02676 0.01600 0.17082 Item Value Threshold Converged? Maximum Force 0.032646 0.000450 NO RMS Force 0.008239 0.000300 NO Maximum Displacement 0.669072 0.001800 NO RMS Displacement 0.191353 0.001200 NO Predicted change in Energy=-3.939924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:29 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 -1.006196 0.321936 -0.061232 2 17 0 -1.087079 -1.921970 -0.116457 3 17 0 -3.186706 0.479303 0.545770 4 17 0 1.239320 0.206220 -0.063527 5 6 0 -1.001665 2.065008 0.649776 6 6 0 -0.939897 2.151338 -0.722022 7 17 0 0.303675 2.649697 1.809061 8 1 0 -1.969476 2.090782 1.133258 9 17 0 0.517718 2.699246 -1.655277 10 17 0 -2.486503 2.583421 -1.663820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246043 0.000000 3 Cl 2.268885 3.257774 0.000000 4 Cl 2.248497 3.153431 4.476106 0.000000 5 C 1.882512 4.060838 2.701793 2.997650 0.000000 6 C 1.946214 4.120705 3.074272 2.994342 1.375899 7 Cl 3.260709 5.151889 4.299915 3.217545 1.841117 8 H 2.341694 4.294484 2.103249 3.908995 1.082164 9 Cl 3.242668 5.128254 4.847217 3.044595 2.832675 10 Cl 3.142278 4.965005 3.130477 4.700402 2.797539 6 7 8 9 10 6 C 0.000000 7 Cl 2.863776 0.000000 8 H 2.122679 2.436454 0.000000 9 Cl 1.815436 3.471298 3.785801 0.000000 10 Cl 1.861631 4.455377 2.886807 3.006465 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6021081 0.5022267 0.4032682 Leave Link 202 at Sat Feb 6 19:33:29 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1546.2760181227 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 19:33:29 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82706 NUsed= 87210 NTot= 87242 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:30 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 19:33:30 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= -4325.78069826425 Leave Link 401 at Sat Feb 6 19:33:32 2010, MaxMem= 33554432 cpu: 1.9 (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. 87107 words used for storage of precomputed grid. IEnd= 155184 IEndB= 155184 NGot= 33554432 MDV= 33432145 LenX= 33432145 LenY= 33415575 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.57555718230 DIIS: error= 1.58D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.57555718230 IErMin= 1 ErrMin= 1.58D-02 ErrMax= 1.58D-02 EMaxC= 1.00D-01 BMatC= 8.03D-02 BMatP= 8.03D-02 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.74D-02 MaxDP=2.99D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-02 CP: 1.01D+00 E= -4322.75853641192 Delta-E= 2.817020770373 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= -4325.57555718230 IErMin= 1 ErrMin= 1.58D-02 ErrMax= 2.95D-01 EMaxC= 1.00D+00 BMatC= 5.30D+00 BMatP= 8.03D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D+00 0.216D-01 Coeff: 0.978D+00 0.216D-01 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=5.74D-03 MaxDP=1.43D-01 DE= 2.82D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.75D-03 CP: 1.00D+00 1.26D-01 E= -4325.59543684249 Delta-E= -2.836900430562 Rises=F Damp=F DIIS: error= 2.66D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.59543684249 IErMin= 1 ErrMin= 1.58D-02 ErrMax= 2.66D-02 EMaxC= 1.00D+00 BMatC= 5.12D-02 BMatP= 8.03D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D+00 0.651D-01 0.765D+00 Coeff: 0.170D+00 0.651D-01 0.765D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.44D-03 MaxDP=3.41D-02 DE=-2.84D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-03 CP: 1.01D+00 2.14D-01 8.81D-01 E= -4325.61021034135 Delta-E= -0.014773498866 Rises=F Damp=F DIIS: error= 1.71D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.61021034135 IErMin= 1 ErrMin= 1.58D-02 ErrMax= 1.71D-02 EMaxC= 1.00D+00 BMatC= 2.33D-02 BMatP= 5.12D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02 0.807D-02 0.436D+00 0.554D+00 Coeff: 0.144D-02 0.807D-02 0.436D+00 0.554D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=3.27D-02 DE=-1.48D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.02D-04 CP: 1.01D+00 1.97D-01 9.92D-01 5.05D-01 E= -4325.62358153155 Delta-E= -0.013371190200 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.62358153155 IErMin= 5 ErrMin= 2.88D-03 ErrMax= 2.88D-03 EMaxC= 1.00D+00 BMatC= 2.13D-03 BMatP= 2.33D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-02-0.244D-02 0.241D+00 0.360D+00 0.406D+00 Coeff: -0.425D-02-0.244D-02 0.241D+00 0.360D+00 0.406D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.53D-04 MaxDP=1.64D-02 DE=-1.34D-02 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.01D+00 1.91D-01 9.78D-01 6.22D-01 5.28D-01 E= -4325.62558943691 Delta-E= -0.002007905358 Rises=F Damp=F DIIS: error= 1.45D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.62558943691 IErMin= 6 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D+00 BMatC= 1.73D-04 BMatP= 2.13D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02-0.167D-02 0.916D-01 0.918D-01 0.113D+00 0.707D+00 Coeff: -0.165D-02-0.167D-02 0.916D-01 0.918D-01 0.113D+00 0.707D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.40D-03 DE=-2.01D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.91D-05 CP: 1.01D+00 1.89D-01 9.84D-01 6.11D-01 5.65D-01 CP: 1.05D+00 E= -4325.62570073387 Delta-E= -0.000111296959 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.62570073387 IErMin= 7 ErrMin= 2.32D-04 ErrMax= 2.32D-04 EMaxC= 1.00D+00 BMatC= 1.06D-05 BMatP= 1.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.228D-04-0.282D-02-0.377D-01-0.466D-01 0.318D+00 Coeff-Com: 0.769D+00 Coeff: -0.129D-03 0.228D-04-0.282D-02-0.377D-01-0.466D-01 0.318D+00 Coeff: 0.769D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.83D-05 MaxDP=1.03D-03 DE=-1.11D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 1.01D+00 1.88D-01 9.89D-01 6.04D-01 5.76D-01 CP: 1.29D+00 1.01D+00 E= -4325.62571524236 Delta-E= -0.000014508489 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.62571524236 IErMin= 8 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D+00 BMatC= 3.37D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04 0.148D-03-0.915D-02-0.163D-01-0.193D-01 0.756D-01 Coeff-Com: 0.266D+00 0.703D+00 Coeff: 0.187D-04 0.148D-03-0.915D-02-0.163D-01-0.193D-01 0.756D-01 Coeff: 0.266D+00 0.703D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=3.59D-04 DE=-1.45D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.01D+00 1.89D-01 9.89D-01 6.09D-01 5.84D-01 CP: 1.34D+00 1.07D+00 1.07D+00 E= -4325.62571895353 Delta-E= -0.000003711169 Rises=F Damp=F DIIS: error= 5.33D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.62571895353 IErMin= 9 ErrMin= 5.33D-05 ErrMax= 5.33D-05 EMaxC= 1.00D+00 BMatC= 2.90D-07 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-04 0.700D-04-0.608D-02-0.177D-02-0.204D-02-0.418D-01 Coeff-Com: -0.400D-01 0.398D+00 0.693D+00 Coeff: 0.721D-04 0.700D-04-0.608D-02-0.177D-02-0.204D-02-0.418D-01 Coeff: -0.400D-01 0.398D+00 0.693D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.61D-04 DE=-3.71D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.65D-06 CP: 1.01D+00 1.89D-01 9.89D-01 6.11D-01 5.89D-01 CP: 1.38D+00 1.14D+00 1.34D+00 1.09D+00 E= -4325.62571980906 Delta-E= -0.000000855531 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.62571980906 IErMin=10 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D+00 BMatC= 1.86D-07 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-04-0.222D-04 0.111D-02 0.351D-02 0.380D-02-0.411D-01 Coeff-Com: -0.810D-01-0.221D-01 0.228D+00 0.908D+00 Coeff: 0.160D-04-0.222D-04 0.111D-02 0.351D-02 0.380D-02-0.411D-01 Coeff: -0.810D-01-0.221D-01 0.228D+00 0.908D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=1.99D-04 DE=-8.56D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.01D+00 1.89D-01 9.89D-01 6.11D-01 5.90D-01 CP: 1.41D+00 1.18D+00 1.52D+00 1.34D+00 1.32D+00 E= -4325.62572018010 Delta-E= -0.000000371037 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.62572018010 IErMin=11 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D+00 BMatC= 1.22D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-05-0.185D-04 0.143D-02 0.176D-02 0.199D-02-0.117D-01 Coeff-Com: -0.305D-01-0.600D-01 0.257D-02 0.387D+00 0.708D+00 Coeff: -0.189D-05-0.185D-04 0.143D-02 0.176D-02 0.199D-02-0.117D-01 Coeff: -0.305D-01-0.600D-01 0.257D-02 0.387D+00 0.708D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=7.52D-05 DE=-3.71D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.01D+00 1.89D-01 9.89D-01 6.10D-01 5.90D-01 CP: 1.41D+00 1.19D+00 1.57D+00 1.45D+00 1.56D+00 CP: 1.15D+00 E= -4325.62572023394 Delta-E= -0.000000053838 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.62572023394 IErMin=12 ErrMin= 8.34D-06 ErrMax= 8.34D-06 EMaxC= 1.00D+00 BMatC= 4.76D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-04 0.308D-05 0.881D-04-0.603D-03-0.520D-03 0.151D-01 Coeff-Com: 0.206D-01-0.162D-01-0.102D+00-0.278D+00 0.295D+00 0.107D+01 Coeff: -0.111D-04 0.308D-05 0.881D-04-0.603D-03-0.520D-03 0.151D-01 Coeff: 0.206D-01-0.162D-01-0.102D+00-0.278D+00 0.295D+00 0.107D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=8.24D-05 DE=-5.38D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.61D-07 CP: 1.01D+00 1.89D-01 9.89D-01 6.10D-01 5.90D-01 CP: 1.41D+00 1.19D+00 1.62D+00 1.54D+00 1.82D+00 CP: 1.63D+00 1.36D+00 E= -4325.62572026019 Delta-E= -0.000000026253 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.62572026019 IErMin=13 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D+00 BMatC= 2.61D-10 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05 0.279D-05-0.174D-03-0.344D-03-0.375D-03 0.446D-02 Coeff-Com: 0.783D-02 0.235D-02-0.226D-01-0.102D+00 0.121D-01 0.231D+00 Coeff-Com: 0.868D+00 Coeff: -0.167D-05 0.279D-05-0.174D-03-0.344D-03-0.375D-03 0.446D-02 Coeff: 0.783D-02 0.235D-02-0.226D-01-0.102D+00 0.121D-01 0.231D+00 Coeff: 0.868D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=1.46D-05 DE=-2.63D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.01D+00 1.89D-01 9.89D-01 6.10D-01 5.90D-01 CP: 1.41D+00 1.20D+00 1.63D+00 1.55D+00 1.86D+00 CP: 1.74D+00 1.54D+00 1.16D+00 E= -4325.62572026146 Delta-E= -0.000000001271 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.62572026146 IErMin=14 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D+00 BMatC= 1.21D-10 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-05 0.129D-05-0.132D-03-0.883D-04-0.107D-03-0.395D-03 Coeff-Com: 0.565D-03 0.466D-02 0.680D-02-0.682D-02-0.476D-01-0.772D-01 Coeff-Com: 0.477D+00 0.643D+00 Coeff: 0.142D-05 0.129D-05-0.132D-03-0.883D-04-0.107D-03-0.395D-03 Coeff: 0.565D-03 0.466D-02 0.680D-02-0.682D-02-0.476D-01-0.772D-01 Coeff: 0.477D+00 0.643D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=4.84D-06 DE=-1.27D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 9.42D-08 CP: 1.01D+00 1.89D-01 9.89D-01 6.10D-01 5.90D-01 CP: 1.41D+00 1.20D+00 1.63D+00 1.56D+00 1.88D+00 CP: 1.78D+00 1.60D+00 1.35D+00 8.67D-01 E= -4325.62572026175 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.62572026175 IErMin=15 ErrMin= 5.45D-07 ErrMax= 5.45D-07 EMaxC= 1.00D+00 BMatC= 2.62D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-06-0.550D-07-0.156D-04 0.468D-04 0.670D-04-0.105D-02 Coeff-Com: -0.153D-02 0.907D-03 0.788D-02 0.188D-01-0.190D-01-0.766D-01 Coeff-Com: -0.120D-01 0.205D+00 0.877D+00 Coeff: 0.682D-06-0.550D-07-0.156D-04 0.468D-04 0.670D-04-0.105D-02 Coeff: -0.153D-02 0.907D-03 0.788D-02 0.188D-01-0.190D-01-0.766D-01 Coeff: -0.120D-01 0.205D+00 0.877D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.89D-06 DE=-2.91D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.01D+00 1.89D-01 9.89D-01 6.10D-01 5.90D-01 CP: 1.41D+00 1.20D+00 1.63D+00 1.56D+00 1.88D+00 CP: 1.79D+00 1.63D+00 1.44D+00 1.05D+00 1.16D+00 E= -4325.62572026182 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.62572026182 IErMin=16 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D+00 BMatC= 5.54D-12 BMatP= 2.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-07-0.164D-06 0.985D-05 0.306D-04 0.442D-04-0.267D-03 Coeff-Com: -0.584D-03-0.418D-03 0.216D-02 0.666D-02-0.104D-02-0.175D-01 Coeff-Com: -0.582D-01 0.639D-04 0.333D+00 0.736D+00 Coeff: 0.670D-07-0.164D-06 0.985D-05 0.306D-04 0.442D-04-0.267D-03 Coeff: -0.584D-03-0.418D-03 0.216D-02 0.666D-02-0.104D-02-0.175D-01 Coeff: -0.582D-01 0.639D-04 0.333D+00 0.736D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=7.91D-07 DE=-7.28D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.01D+00 1.89D-01 9.89D-01 6.10D-01 5.90D-01 CP: 1.41D+00 1.20D+00 1.63D+00 1.56D+00 1.88D+00 CP: 1.79D+00 1.64D+00 1.46D+00 1.09D+00 1.34D+00 CP: 1.17D+00 E= -4325.62572026183 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.62572026183 IErMin=17 ErrMin= 9.37D-08 ErrMax= 9.37D-08 EMaxC= 1.00D+00 BMatC= 6.21D-13 BMatP= 5.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-07-0.201D-07 0.477D-05-0.534D-05-0.116D-04 0.140D-03 Coeff-Com: 0.213D-03-0.242D-03-0.992D-03-0.241D-02 0.326D-02 0.105D-01 Coeff-Com: -0.734D-02-0.320D-01-0.115D+00 0.146D+00 0.998D+00 Coeff: -0.778D-07-0.201D-07 0.477D-05-0.534D-05-0.116D-04 0.140D-03 Coeff: 0.213D-03-0.242D-03-0.992D-03-0.241D-02 0.326D-02 0.105D-01 Coeff: -0.734D-02-0.320D-01-0.115D+00 0.146D+00 0.998D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=6.39D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 7.56D-09 CP: 1.01D+00 1.89D-01 9.89D-01 6.10D-01 5.90D-01 CP: 1.41D+00 1.20D+00 1.63D+00 1.56D+00 1.88D+00 CP: 1.80D+00 1.64D+00 1.47D+00 1.12D+00 1.45D+00 CP: 1.53D+00 1.37D+00 E= -4325.62572026184 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.62572026184 IErMin=18 ErrMin= 5.62D-08 ErrMax= 5.62D-08 EMaxC= 1.00D+00 BMatC= 2.95D-13 BMatP= 6.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-07 0.353D-07-0.169D-05-0.112D-04-0.178D-04 0.821D-04 Coeff-Com: 0.207D-03 0.104D-03-0.802D-03-0.208D-02 0.665D-03 0.656D-02 Coeff-Com: 0.144D-01-0.385D-02-0.118D+00-0.187D+00 0.229D+00 0.106D+01 Coeff: -0.231D-07 0.353D-07-0.169D-05-0.112D-04-0.178D-04 0.821D-04 Coeff: 0.207D-03 0.104D-03-0.802D-03-0.208D-02 0.665D-03 0.656D-02 Coeff: 0.144D-01-0.385D-02-0.118D+00-0.187D+00 0.229D+00 0.106D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=4.44D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 3.31D-09 CP: 1.01D+00 1.89D-01 9.89D-01 6.10D-01 5.90D-01 CP: 1.41D+00 1.20D+00 1.63D+00 1.56D+00 1.88D+00 CP: 1.80D+00 1.64D+00 1.48D+00 1.13D+00 1.52D+00 CP: 1.75D+00 1.81D+00 1.36D+00 E= -4325.62572026184 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -4325.62572026184 IErMin=19 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D+00 BMatC= 8.36D-14 BMatP= 2.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-08 0.123D-07-0.129D-05-0.254D-06 0.106D-05-0.785D-05 Coeff-Com: -0.857D-05 0.708D-04 0.266D-04-0.165D-04-0.651D-03-0.242D-03 Coeff-Com: 0.509D-02 0.471D-02-0.625D-02-0.819D-01-0.134D+00 0.295D+00 Coeff-Com: 0.918D+00 Coeff: -0.253D-08 0.123D-07-0.129D-05-0.254D-06 0.106D-05-0.785D-05 Coeff: -0.857D-05 0.708D-04 0.266D-04-0.165D-04-0.651D-03-0.242D-03 Coeff: 0.509D-02 0.471D-02-0.625D-02-0.819D-01-0.134D+00 0.295D+00 Coeff: 0.918D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.39D-09 MaxDP=1.47D-07 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.62572026 A.U. after 19 cycles Convg = 0.7385D-08 -V/T = 2.0035 KE= 4.310441886776D+03 PE=-1.340509864374D+04 EE= 3.222755018577D+03 Leave Link 502 at Sat Feb 6 19:34:29 2010, MaxMem= 33554432 cpu: 56.7 (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 19:34:29 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 19:34:29 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 19:34:39 2010, MaxMem= 33554432 cpu: 9.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.56958954D+00 2.94342403D-01 1.26216574D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.011298105 0.014045451 -0.005069965 2 17 -0.004205178 -0.007127804 -0.001838367 3 17 -0.017960731 -0.022628618 0.002565001 4 17 0.003149100 -0.011299483 0.002369382 5 6 0.004567412 0.004527684 0.034080239 6 6 -0.001719787 -0.015993851 -0.023181843 7 17 -0.002743348 0.003859650 -0.003536514 8 1 0.006909122 0.017134415 0.000753968 9 17 -0.003644743 0.010617968 -0.002152037 10 17 0.004350048 0.006864588 -0.003989864 ------------------------------------------------------------------- Cartesian Forces: Max 0.034080239 RMS 0.011540294 Leave Link 716 at Sat Feb 6 19:34:39 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 0.033403896 RMS 0.012387015 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 = .12387D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.39D-02 DEPred=-3.94D-02 R= 6.07D-01 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 1.4270D+00 3.0524D+00 Trust test= 6.07D-01 RLast= 1.02D+00 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01083 0.01628 0.01934 0.02862 0.03620 Eigenvalues --- 0.04676 0.05313 0.06208 0.07325 0.10326 Eigenvalues --- 0.11294 0.11477 0.11651 0.11827 0.14727 Eigenvalues --- 0.22029 0.24852 0.25427 0.28261 0.29229 Eigenvalues --- 0.29533 0.29842 0.37256 0.531481000.00000 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=-1.83764165D-02 EMin= 1.08290037D-02 Quartic linear search produced a step of -0.17000. Iteration 1 RMS(Cart)= 0.08656554 RMS(Int)= 0.00393710 Iteration 2 RMS(Cart)= 0.00435618 RMS(Int)= 0.00188908 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00188907 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00188907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24441 0.00732 -0.00186 0.05184 0.04998 4.29438 R2 4.28757 0.01638 0.00117 0.07434 0.07551 4.36308 R3 4.24904 0.00372 0.00712 -0.00265 0.00447 4.25351 R4 3.55743 0.02485 0.09804 -0.02671 0.06996 3.62740 R5 3.67781 0.00661 0.12299 -0.23866 -0.11509 3.56273 R6 2.60007 0.02120 -0.00618 0.00943 0.00436 2.60443 R7 3.47921 -0.00294 -0.01127 0.02335 0.01208 3.49129 R8 2.04499 -0.00544 -0.00017 -0.00823 -0.00839 2.03660 R9 3.43068 0.00138 -0.00664 0.02436 0.01772 3.44840 R10 3.51797 0.00000 -0.01427 0.04316 0.02889 3.54686 A1 1.61207 -0.03071 -0.01271 -0.04799 -0.06087 1.55120 A2 1.55532 -0.01383 -0.00898 -0.00457 -0.01290 1.54242 A3 2.77743 0.00649 0.00941 0.00902 0.02118 2.79861 A4 2.77059 -0.00954 0.01236 -0.04284 -0.02791 2.74268 A5 1.40711 0.03340 0.01920 0.05797 0.07780 1.48491 A6 1.62921 0.03121 0.00761 0.04128 0.04608 1.67528 A7 1.61645 0.00945 0.00652 -0.01269 -0.00644 1.61001 A8 1.58480 0.01334 0.00716 0.02545 0.03315 1.61795 A9 2.13362 0.00644 -0.03151 0.08736 0.05189 2.18551 A10 1.76058 0.01179 -0.00796 0.11420 0.10430 1.86487 A11 2.18466 0.00039 -0.00775 0.00170 -0.00678 2.17788 A12 2.07613 0.00177 0.00214 -0.01772 -0.01321 2.06291 A13 1.92324 -0.00620 0.01310 -0.03742 -0.02948 1.89376 A14 2.07782 0.00411 -0.01735 0.07033 0.05487 2.13269 A15 1.94082 0.00787 -0.00208 0.03615 0.03244 1.97326 A16 2.17428 -0.00604 0.00263 -0.05054 -0.05291 2.12137 A17 2.07334 0.00765 -0.00161 0.01733 0.01226 2.08560 A18 1.91444 -0.00920 0.00748 -0.05203 -0.04705 1.86739 D1 1.08631 0.00142 -0.00572 0.06019 0.05565 1.14196 D2 -1.05112 -0.00459 -0.00030 -0.04400 -0.04611 -1.09724 D3 2.33572 -0.00322 0.00254 0.07041 0.07279 2.40852 D4 0.19829 -0.00923 0.00796 -0.03378 -0.02897 0.16932 D5 -0.56091 0.01391 0.00069 0.10427 0.10664 -0.45427 D6 -2.69834 0.00790 0.00611 0.00007 0.00488 -2.69346 D7 -1.13165 -0.00105 0.01220 -0.05318 -0.04056 -1.17221 D8 1.11921 -0.00273 0.00584 -0.02663 -0.02173 1.09748 D9 -2.96995 0.01049 0.01958 0.00629 0.02755 -2.94240 D10 -0.71909 0.00881 0.01322 0.03284 0.04638 -0.67271 D11 0.43247 -0.00489 0.00486 -0.00023 0.00495 0.43742 D12 2.68332 -0.00657 -0.00150 0.02632 0.02378 2.70711 D13 0.11856 -0.00682 -0.00384 -0.08279 -0.08569 0.03287 D14 -2.46022 0.01194 -0.02669 0.11425 0.08734 -2.37289 D15 2.74960 -0.01824 0.02013 -0.22225 -0.20036 2.54924 D16 0.17082 0.00053 -0.00272 -0.02521 -0.02734 0.14348 Item Value Threshold Converged? Maximum Force 0.033404 0.000450 NO RMS Force 0.012387 0.000300 NO Maximum Displacement 0.271276 0.001800 NO RMS Displacement 0.087067 0.001200 NO Predicted change in Energy=-1.126708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.009751 0.313310 -0.067001 2 17 0 -1.111984 -1.953357 -0.193392 3 17 0 -3.249480 0.337743 0.493152 4 17 0 1.233761 0.144353 0.000023 5 6 0 -0.974216 2.082621 0.676568 6 6 0 -0.946345 2.087569 -0.701346 7 17 0 0.361874 2.756357 1.760193 8 1 0 -1.921675 2.234335 1.167272 9 17 0 0.486218 2.739270 -1.624924 10 17 0 -2.485210 2.582779 -1.655015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.272489 0.000000 3 Cl 2.308843 3.207705 0.000000 4 Cl 2.250863 3.152827 4.514424 0.000000 5 C 1.919536 4.130972 2.873163 3.014923 0.000000 6 C 1.885314 4.076094 3.129400 3.003476 1.378204 7 Cl 3.344917 5.307557 4.527357 3.268173 1.847512 8 H 2.458734 4.477027 2.411341 3.960716 1.077723 9 Cl 3.248126 5.159872 4.920266 3.151645 2.803733 10 Cl 3.138353 4.959700 3.199831 4.745083 2.823037 6 7 8 9 10 6 C 0.000000 7 Cl 2.866686 0.000000 8 H 2.112946 2.416332 0.000000 9 Cl 1.824814 3.387443 3.721460 0.000000 10 Cl 1.876919 4.449682 2.899016 2.975698 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6075689 0.4886887 0.3893231 Leave Link 202 at Sat Feb 6 19:34:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1533.4138417955 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:34:39 2010, MaxMem= 33554432 cpu: 0.1 (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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:39 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 19:34:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4325.81887349549 Leave Link 401 at Sat Feb 6 19:34:41 2010, MaxMem= 33554432 cpu: 1.9 (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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.62510428722 DIIS: error= 8.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.62510428722 IErMin= 1 ErrMin= 8.41D-03 ErrMax= 8.41D-03 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 1.66D-02 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.106 Goal= None Shift= 0.000 GapD= 0.106 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.38D-03 MaxDP=5.81D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.68D-03 CP: 9.98D-01 E= -4325.63481504795 Delta-E= -0.009710760734 Rises=F Damp=F DIIS: error= 7.61D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.63481504795 IErMin= 2 ErrMin= 7.61D-03 ErrMax= 7.61D-03 EMaxC= 1.00D-01 BMatC= 3.30D-03 BMatP= 1.66D-02 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.61D-02 Coeff-Com: 0.186D+00 0.814D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.172D+00 0.828D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=3.01D-02 DE=-9.71D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.28D-03 CP: 1.00D+00 9.10D-01 E= -4325.59837148727 Delta-E= 0.036443560679 Rises=F Damp=F DIIS: error= 3.57D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.63481504795 IErMin= 2 ErrMin= 7.61D-03 ErrMax= 3.57D-02 EMaxC= 1.00D-01 BMatC= 7.12D-02 BMatP= 3.30D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.882D+00 0.118D+00 Coeff: 0.000D+00 0.882D+00 0.118D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=1.83D-02 DE= 3.64D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 9.99D-01 9.86D-01 4.75D-01 E= -4325.63203561413 Delta-E= -0.033664126859 Rises=F Damp=F DIIS: error= 1.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.63481504795 IErMin= 2 ErrMin= 7.61D-03 ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 8.63D-03 BMatP= 3.30D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.637D+00 0.000D+00 0.363D+00 Coeff: 0.000D+00 0.637D+00 0.000D+00 0.363D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.01D-04 MaxDP=8.06D-03 DE=-3.37D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.77D-05 CP: 9.98D-01 1.03D+00 2.09D-01 9.95D-01 E= -4325.63674249512 Delta-E= -0.004706880994 Rises=F Damp=F DIIS: error= 6.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.63674249512 IErMin= 5 ErrMin= 6.07D-04 ErrMax= 6.07D-04 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 3.30D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.07D-03 Coeff-Com: -0.321D-02 0.140D+00 0.813D-01-0.190D+00 0.972D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.319D-02 0.139D+00 0.808D-01-0.188D+00 0.972D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.08D-05 MaxDP=1.61D-03 DE=-4.71D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.58D-05 CP: 9.98D-01 1.04D+00 2.07D-01 8.42D-01 1.37D+00 E= -4325.63678313445 Delta-E= -0.000040639326 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.63678313445 IErMin= 6 ErrMin= 2.15D-04 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 4.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.846D-03-0.109D-01 0.507D-01-0.184D+00 0.552D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.844D-03-0.109D-01 0.506D-01-0.184D+00 0.550D+00 0.595D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=8.57D-04 DE=-4.06D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-05 CP: 9.98D-01 1.04D+00 2.08D-01 8.80D-01 1.55D+00 CP: 8.62D-01 E= -4325.63678859364 Delta-E= -0.000005459187 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.63678859364 IErMin= 7 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 5.68D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.757D-04-0.255D-01 0.968D-03-0.358D-01 0.842D-01 0.325D+00 Coeff-Com: 0.651D+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: 0.756D-04-0.254D-01 0.967D-03-0.358D-01 0.840D-01 0.324D+00 Coeff: 0.652D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=4.45D-04 DE=-5.46D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 6.99D-06 CP: 9.98D-01 1.05D+00 2.05D-01 9.11D-01 1.60D+00 CP: 1.06D+00 9.92D-01 E= -4325.63679112150 Delta-E= -0.000002527860 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.63679112150 IErMin= 8 ErrMin= 3.04D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 9.10D-08 BMatP= 2.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.102D-01-0.695D-02 0.107D-01-0.473D-01 0.419D-01 Coeff-Com: 0.271D+00 0.741D+00 Coeff: 0.200D-03-0.102D-01-0.695D-02 0.107D-01-0.473D-01 0.419D-01 Coeff: 0.271D+00 0.741D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.55D-06 MaxDP=1.63D-04 DE=-2.53D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.46D-06 CP: 9.98D-01 1.05D+00 2.05D-01 9.18D-01 1.65D+00 CP: 1.13D+00 1.18D+00 1.14D+00 E= -4325.63679148013 Delta-E= -0.000000358634 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.63679148013 IErMin= 9 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 9.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-04 0.271D-02-0.690D-03 0.103D-01-0.446D-01-0.934D-01 Coeff-Com: -0.112D+00 0.287D+00 0.950D+00 Coeff: 0.609D-04 0.271D-02-0.690D-03 0.103D-01-0.446D-01-0.934D-01 Coeff: -0.112D+00 0.287D+00 0.950D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.23D-06 MaxDP=1.53D-04 DE=-3.59D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 9.98D-01 1.05D+00 2.06D-01 9.24D-01 1.68D+00 CP: 1.20D+00 1.33D+00 1.58D+00 1.35D+00 E= -4325.63679167396 Delta-E= -0.000000193824 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.63679167396 IErMin=10 ErrMin= 7.45D-06 ErrMax= 7.45D-06 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-05 0.283D-02 0.276D-03 0.405D-02-0.139D-01-0.428D-01 Coeff-Com: -0.768D-01-0.464D-02 0.375D+00 0.756D+00 Coeff: -0.760D-05 0.283D-02 0.276D-03 0.405D-02-0.139D-01-0.428D-01 Coeff: -0.768D-01-0.464D-02 0.375D+00 0.756D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.67D-05 DE=-1.94D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 8.25D-07 CP: 9.98D-01 1.05D+00 2.06D-01 9.25D-01 1.69D+00 CP: 1.22D+00 1.37D+00 1.71D+00 1.63D+00 1.19D+00 E= -4325.63679169877 Delta-E= -0.000000024816 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.63679169877 IErMin=11 ErrMin= 3.88D-06 ErrMax= 3.88D-06 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-04 0.635D-03-0.107D-03-0.420D-03 0.791D-02 0.151D-01 Coeff-Com: 0.784D-02-0.110D+00-0.167D+00 0.369D+00 0.878D+00 Coeff: -0.254D-04 0.635D-03-0.107D-03-0.420D-03 0.791D-02 0.151D-01 Coeff: 0.784D-02-0.110D+00-0.167D+00 0.369D+00 0.878D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=4.01D-05 DE=-2.48D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.93D-07 CP: 9.98D-01 1.05D+00 2.06D-01 9.25D-01 1.69D+00 CP: 1.23D+00 1.40D+00 1.79D+00 1.82D+00 1.60D+00 CP: 1.15D+00 E= -4325.63679170732 Delta-E= -0.000000008551 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.63679170732 IErMin=12 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-05-0.344D-03-0.115D-04-0.906D-03 0.476D-02 0.114D-01 Coeff-Com: 0.140D-01-0.273D-01-0.116D+00-0.200D-01 0.265D+00 0.869D+00 Coeff: -0.606D-05-0.344D-03-0.115D-04-0.906D-03 0.476D-02 0.114D-01 Coeff: 0.140D-01-0.273D-01-0.116D+00-0.200D-01 0.265D+00 0.869D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.52D-07 MaxDP=1.29D-05 DE=-8.55D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 9.98D-01 1.05D+00 2.06D-01 9.25D-01 1.69D+00 CP: 1.23D+00 1.40D+00 1.82D+00 1.88D+00 1.75D+00 CP: 1.39D+00 1.23D+00 E= -4325.63679170836 Delta-E= -0.000000001033 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.63679170836 IErMin=13 ErrMin= 6.14D-07 ErrMax= 6.14D-07 EMaxC= 1.00D-01 BMatC= 8.15D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-05-0.406D-03 0.768D-04-0.619D-03 0.121D-02 0.316D-02 Coeff-Com: 0.593D-02 0.964D-02-0.300D-01-0.935D-01-0.364D-01 0.496D+00 Coeff-Com: 0.645D+00 Coeff: 0.273D-05-0.406D-03 0.768D-04-0.619D-03 0.121D-02 0.316D-02 Coeff: 0.593D-02 0.964D-02-0.300D-01-0.935D-01-0.364D-01 0.496D+00 Coeff: 0.645D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=4.22D-06 DE=-1.03D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 6.59D-08 CP: 9.98D-01 1.05D+00 2.06D-01 9.25D-01 1.69D+00 CP: 1.23D+00 1.40D+00 1.82D+00 1.90D+00 1.80D+00 CP: 1.47D+00 1.45D+00 8.88D-01 E= -4325.63679170856 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.63679170856 IErMin=14 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 5.57D-12 BMatP= 8.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-05-0.929D-04 0.408D-04-0.139D-03-0.183D-03-0.547D-03 Coeff-Com: 0.657D-05 0.667D-02 0.634D-02-0.270D-01-0.458D-01 0.306D-01 Coeff-Com: 0.186D+00 0.844D+00 Coeff: 0.208D-05-0.929D-04 0.408D-04-0.139D-03-0.183D-03-0.547D-03 Coeff: 0.657D-05 0.667D-02 0.634D-02-0.270D-01-0.458D-01 0.306D-01 Coeff: 0.186D+00 0.844D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.53D-08 MaxDP=1.10D-06 DE=-2.00D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 9.98D-01 1.05D+00 2.06D-01 9.25D-01 1.69D+00 CP: 1.23D+00 1.40D+00 1.82D+00 1.90D+00 1.81D+00 CP: 1.50D+00 1.53D+00 1.05D+00 1.16D+00 E= -4325.63679170855 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 5.28D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.63679170856 IErMin=15 ErrMin= 5.28D-08 ErrMax= 5.28D-08 EMaxC= 1.00D-01 BMatC= 6.05D-13 BMatP= 5.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-06 0.604D-04-0.797D-05 0.919D-04-0.273D-03-0.647D-03 Coeff-Com: -0.971D-03-0.402D-03 0.616D-02 0.116D-01-0.953D-03-0.799D-01 Coeff-Com: -0.824D-01 0.202D+00 0.946D+00 Coeff: -0.180D-06 0.604D-04-0.797D-05 0.919D-04-0.273D-03-0.647D-03 Coeff: -0.971D-03-0.402D-03 0.616D-02 0.116D-01-0.953D-03-0.799D-01 Coeff: -0.824D-01 0.202D+00 0.946D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=5.01D-07 DE= 5.46D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 8.34D-09 CP: 9.98D-01 1.05D+00 2.06D-01 9.25D-01 1.69D+00 CP: 1.23D+00 1.40D+00 1.82D+00 1.90D+00 1.82D+00 CP: 1.51D+00 1.56D+00 1.11D+00 1.36D+00 1.15D+00 E= -4325.63679170856 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.63679170856 IErMin=16 ErrMin= 2.48D-08 ErrMax= 2.48D-08 EMaxC= 1.00D-01 BMatC= 7.27D-14 BMatP= 6.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-06 0.247D-04-0.597D-05 0.389D-04-0.683D-04-0.136D-03 Coeff-Com: -0.288D-03-0.409D-03 0.114D-02 0.480D-02 0.208D-02-0.235D-01 Coeff-Com: -0.354D-01-0.571D-02 0.270D+00 0.788D+00 Coeff: -0.202D-06 0.247D-04-0.597D-05 0.389D-04-0.683D-04-0.136D-03 Coeff: -0.288D-03-0.409D-03 0.114D-02 0.480D-02 0.208D-02-0.235D-01 Coeff: -0.354D-01-0.571D-02 0.270D+00 0.788D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=1.26D-07 DE=-1.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.63679171 A.U. after 16 cycles Convg = 0.9124D-08 -V/T = 2.0036 KE= 4.310267319973D+03 PE=-1.337902554574D+04 EE= 3.209707592265D+03 Leave Link 502 at Sat Feb 6 19:35:30 2010, MaxMem= 33554432 cpu: 48.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:35:30 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:35:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:35:41 2010, MaxMem= 33554432 cpu: 10.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.67027149D+00 3.57353359D-01 1.51127458D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004453967 0.008608904 0.007964575 2 17 -0.002241832 -0.003513346 -0.003260182 3 17 0.001683662 -0.005390804 0.002390833 4 17 0.001177579 -0.005996603 0.001074017 5 6 -0.005589044 -0.001222911 0.028813445 6 6 0.000163725 -0.000087733 -0.030358800 7 17 -0.004173429 -0.000973706 -0.005446171 8 1 0.000455269 0.002447952 0.001061608 9 17 0.000822097 0.003067668 -0.002606781 10 17 0.003248005 0.003060579 0.000367455 ------------------------------------------------------------------- Cartesian Forces: Max 0.030358800 RMS 0.008442788 Leave Link 716 at Sat Feb 6 19:35:41 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 0.025029686 RMS 0.005702438 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 = .57024D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.11D-02 DEPred=-1.13D-02 R= 9.83D-01 SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1630D+00 Trust test= 9.83D-01 RLast= 3.88D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01086 0.01692 0.01939 0.02983 0.04095 Eigenvalues --- 0.04633 0.04913 0.06400 0.07002 0.10296 Eigenvalues --- 0.11286 0.11469 0.11530 0.13073 0.14244 Eigenvalues --- 0.21699 0.23346 0.25365 0.27924 0.28842 Eigenvalues --- 0.29526 0.32452 0.37526 0.434271000.00000 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=-7.74208255D-03 EMin= 1.08596333D-02 Quartic linear search produced a step of 0.21014. Iteration 1 RMS(Cart)= 0.10617511 RMS(Int)= 0.00554525 Iteration 2 RMS(Cart)= 0.00548142 RMS(Int)= 0.00177851 Iteration 3 RMS(Cart)= 0.00001334 RMS(Int)= 0.00177849 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00177849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29438 0.00379 0.01050 0.04680 0.05730 4.35168 R2 4.36308 -0.00111 0.01587 -0.01829 -0.00243 4.36065 R3 4.25351 0.00165 0.00094 0.01021 0.01115 4.26467 R4 3.62740 0.00038 0.01470 -0.01614 -0.00175 3.62565 R5 3.56273 0.00781 -0.02418 0.09879 0.07499 3.63772 R6 2.60443 0.02503 0.00092 0.06021 0.06102 2.66545 R7 3.49129 -0.00656 0.00254 -0.02178 -0.01924 3.47205 R8 2.03660 0.00043 -0.00176 0.00155 -0.00021 2.03639 R9 3.44840 0.00306 0.00372 0.01745 0.02118 3.46958 R10 3.54686 -0.00204 0.00607 0.00199 0.00806 3.55492 A1 1.55120 -0.00600 -0.01279 -0.02928 -0.03843 1.51278 A2 1.54242 -0.00729 -0.00271 -0.00800 -0.00890 1.53352 A3 2.79861 0.00338 0.00445 0.03198 0.03370 2.83230 A4 2.74268 -0.01004 -0.00587 -0.04380 -0.04737 2.69531 A5 1.48491 0.00447 0.01635 -0.02793 -0.00841 1.47651 A6 1.67528 0.00964 0.00968 0.06930 0.07934 1.75462 A7 1.61001 0.00719 -0.00135 0.01073 0.00851 1.61852 A8 1.61795 0.00720 0.00697 0.04915 0.05799 1.67594 A9 2.18551 -0.00070 0.01090 -0.00714 0.00349 2.18900 A10 1.86487 0.00308 0.02192 0.02526 0.04629 1.91116 A11 2.17788 -0.00179 -0.00143 -0.03546 -0.03462 2.14326 A12 2.06291 0.00144 -0.00278 0.00576 -0.00054 2.06238 A13 1.89376 -0.00066 -0.00619 -0.00267 -0.01163 1.88213 A14 2.13269 0.00237 0.01153 0.01809 0.02870 2.16139 A15 1.97326 0.00602 0.00682 0.04185 0.04798 2.02124 A16 2.12137 0.00348 -0.01112 -0.00121 -0.01561 2.10576 A17 2.08560 0.00061 0.00258 -0.00573 -0.00062 2.08498 A18 1.86739 -0.00490 -0.00989 -0.00767 -0.02010 1.84729 D1 1.14196 0.00405 0.01169 0.09249 0.10721 1.24917 D2 -1.09724 0.00222 -0.00969 0.07459 0.06718 -1.03005 D3 2.40852 -0.00475 0.01530 -0.11282 -0.09756 2.31095 D4 0.16932 -0.00658 -0.00609 -0.13073 -0.13759 0.03173 D5 -0.45427 0.00524 0.02241 0.08268 0.10575 -0.34852 D6 -2.69346 0.00341 0.00102 0.06478 0.06572 -2.62774 D7 -1.17221 0.00067 -0.00852 -0.08040 -0.08595 -1.25816 D8 1.09748 0.00250 -0.00457 -0.02368 -0.02434 1.07313 D9 -2.94240 -0.00112 0.00579 -0.14660 -0.14123 -3.08362 D10 -0.67271 0.00070 0.00975 -0.08988 -0.07962 -0.75233 D11 0.43742 -0.00243 0.00104 0.00966 0.00935 0.44677 D12 2.70711 -0.00061 0.00500 0.06638 0.07096 2.77807 D13 0.03287 -0.00019 -0.01801 0.01779 -0.00042 0.03245 D14 -2.37289 0.00299 0.01835 0.04318 0.06029 -2.31260 D15 2.54924 -0.00225 -0.04210 -0.04368 -0.08511 2.46413 D16 0.14348 0.00092 -0.00574 -0.01829 -0.02440 0.11909 Item Value Threshold Converged? Maximum Force 0.025030 0.000450 NO RMS Force 0.005702 0.000300 NO Maximum Displacement 0.409500 0.001800 NO RMS Displacement 0.107434 0.001200 NO Predicted change in Energy=-4.616535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:41 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 -1.011181 0.302722 -0.089786 2 17 0 -1.148491 -1.986537 -0.298073 3 17 0 -3.174370 0.225113 0.709850 4 17 0 1.219445 0.062146 0.153970 5 6 0 -0.993770 2.072727 0.650379 6 6 0 -0.947905 2.106552 -0.758966 7 17 0 0.336990 2.772236 1.706573 8 1 0 -1.936617 2.269916 1.133497 9 17 0 0.499934 2.823163 -1.631435 10 17 0 -2.460844 2.676945 -1.720480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.302812 0.000000 3 Cl 2.307559 3.164094 0.000000 4 Cl 2.256765 3.163632 4.431837 0.000000 5 C 1.918611 4.171466 2.858712 3.031036 0.000000 6 C 1.924996 4.123838 3.264105 3.116160 1.410497 7 Cl 3.338109 5.373191 4.450949 3.245595 1.837330 8 H 2.494536 4.559379 2.427495 3.974223 1.077612 9 Cl 3.318550 5.256270 5.072672 3.365795 2.828601 10 Cl 3.224535 5.049117 3.525210 4.888278 2.852780 6 7 8 9 10 6 C 0.000000 7 Cl 2.858841 0.000000 8 H 2.141415 2.397922 0.000000 9 Cl 1.836021 3.342371 3.726623 0.000000 10 Cl 1.881182 4.425116 2.930131 2.965724 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6092840 0.4656384 0.3801279 Leave Link 202 at Sat Feb 6 19:35:41 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1516.7756540731 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 19:35:41 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:42 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 19:35:42 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= -4325.83068571654 Leave Link 401 at Sat Feb 6 19:35:44 2010, MaxMem= 33554432 cpu: 2.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.62917151853 DIIS: error= 8.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.62917151853 IErMin= 1 ErrMin= 8.36D-03 ErrMax= 8.36D-03 EMaxC= 1.00D-01 BMatC= 2.22D-02 BMatP= 2.22D-02 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.28D-03 MaxDP=4.77D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.04D-04 CP: 9.99D-01 E= -4325.63268554996 Delta-E= -0.003514031430 Rises=F Damp=T DIIS: error= 5.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.63268554996 IErMin= 2 ErrMin= 5.15D-03 ErrMax= 5.15D-03 EMaxC= 1.00D-01 BMatC= 6.82D-03 BMatP= 2.22D-02 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.15D-02 Coeff-Com: -0.415D+00 0.142D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.394D+00 0.139D+01 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=2.57D-03 MaxDP=4.07D-02 DE=-3.51D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-03 CP: 1.00D+00 1.42D+00 E= -4325.56236843388 Delta-E= 0.070317116084 Rises=F Damp=F DIIS: error= 5.22D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.63268554996 IErMin= 2 ErrMin= 5.15D-03 ErrMax= 5.22D-02 EMaxC= 1.00D-01 BMatC= 1.41D-01 BMatP= 6.82D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.944D+00 0.565D-01 Coeff: 0.000D+00 0.944D+00 0.565D-01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.63D-03 MaxDP=3.51D-02 DE= 7.03D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 9.99D-01 1.79D+00 3.81D-01 E= -4325.63453554420 Delta-E= -0.072167110327 Rises=F Damp=F DIIS: error= 1.18D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.63453554420 IErMin= 2 ErrMin= 5.15D-03 ErrMax= 1.18D-02 EMaxC= 1.00D-01 BMatC= 7.34D-03 BMatP= 6.82D-03 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 Coeff-Com: -0.185D+00 0.365D+00-0.186D+00 0.101D+01 Coeff-En: 0.000D+00 0.362D+00 0.000D+00 0.638D+00 Coeff: -0.163D+00 0.365D+00-0.164D+00 0.963D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.66D-04 MaxDP=1.54D-02 DE=-7.22D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 9.17D-05 CP: 9.98D-01 2.03D+00 1.48D-01 1.50D+00 E= -4325.63796229257 Delta-E= -0.003426748370 Rises=F Damp=F DIIS: error= 4.55D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.63796229257 IErMin= 5 ErrMin= 4.55D-03 ErrMax= 4.55D-03 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.82D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.55D-02 Coeff-Com: -0.126D+00 0.245D+00-0.968D-02 0.365D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.233D+00 0.767D+00 Coeff: -0.120D+00 0.234D+00-0.924D-02 0.359D+00 0.536D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=3.15D-03 DE=-3.43D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.81D-05 CP: 9.98D-01 2.01D+00 2.18D-01 1.26D+00 9.75D-01 E= -4325.63853054818 Delta-E= -0.000568255608 Rises=F Damp=F DIIS: error= 2.91D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.63853054818 IErMin= 6 ErrMin= 2.91D-04 ErrMax= 2.91D-04 EMaxC= 1.00D-01 BMatC= 6.18D-06 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: 0.256D-01-0.520D-01 0.144D-02 0.108D-01 0.166D+00 0.848D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.256D-01-0.519D-01 0.143D-02 0.108D-01 0.166D+00 0.848D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=5.88D-04 DE=-5.68D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-05 CP: 9.98D-01 2.01D+00 2.19D-01 1.38D+00 1.09D+00 CP: 1.07D+00 E= -4325.63853693619 Delta-E= -0.000006388007 Rises=F Damp=F DIIS: error= 8.97D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.63853693619 IErMin= 7 ErrMin= 8.97D-05 ErrMax= 8.97D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 6.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-01-0.496D-01 0.230D-02-0.336D-01 0.449D-01 0.474D+00 Coeff-Com: 0.537D+00 Coeff: 0.248D-01-0.496D-01 0.230D-02-0.336D-01 0.449D-01 0.474D+00 Coeff: 0.537D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.74D-04 DE=-6.39D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 7.47D-06 CP: 9.98D-01 2.02D+00 2.18D-01 1.38D+00 1.15D+00 CP: 1.18D+00 9.09D-01 E= -4325.63853828223 Delta-E= -0.000001346046 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.63853828223 IErMin= 8 ErrMin= 4.53D-05 ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-02-0.126D-01 0.393D-03-0.189D-01-0.136D-01 0.313D-01 Coeff-Com: 0.235D+00 0.772D+00 Coeff: 0.640D-02-0.126D-01 0.393D-03-0.189D-01-0.136D-01 0.313D-01 Coeff: 0.235D+00 0.772D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=9.11D-06 MaxDP=1.19D-04 DE=-1.35D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 9.98D-01 2.02D+00 2.18D-01 1.39D+00 1.19D+00 CP: 1.24D+00 1.08D+00 1.10D+00 E= -4325.63853856356 Delta-E= -0.000000281327 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.63853856356 IErMin= 9 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.475D-02 0.731D-04-0.239D-02-0.160D-01-0.833D-01 Coeff-Com: 0.578D-02 0.383D+00 0.710D+00 Coeff: -0.233D-02 0.475D-02 0.731D-04-0.239D-02-0.160D-01-0.833D-01 Coeff: 0.578D-02 0.383D+00 0.710D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=6.93D-05 DE=-2.81D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 9.98D-01 2.02D+00 2.18D-01 1.39D+00 1.20D+00 CP: 1.28D+00 1.16D+00 1.29D+00 1.12D+00 E= -4325.63853863057 Delta-E= -0.000000067014 Rises=F Damp=F DIIS: error= 7.62D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.63853863057 IErMin=10 ErrMin= 7.62D-06 ErrMax= 7.62D-06 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02 0.529D-02 0.580D-04 0.364D-02-0.395D-02-0.469D-01 Coeff-Com: -0.515D-01-0.282D-01 0.289D+00 0.835D+00 Coeff: -0.266D-02 0.529D-02 0.580D-04 0.364D-02-0.395D-02-0.469D-01 Coeff: -0.515D-01-0.282D-01 0.289D+00 0.835D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=3.55D-05 DE=-6.70D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 9.98D-01 2.02D+00 2.18D-01 1.39D+00 1.21D+00 CP: 1.29D+00 1.21D+00 1.41D+00 1.35D+00 1.03D+00 E= -4325.63853864186 Delta-E= -0.000000011290 Rises=F Damp=F DIIS: error= 7.20D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.63853864186 IErMin=11 ErrMin= 7.20D-06 ErrMax= 7.20D-06 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 6.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-03 0.194D-02-0.104D-03 0.225D-02 0.253D-03-0.152D-01 Coeff-Com: -0.229D-01-0.529D-01 0.535D-01 0.387D+00 0.648D+00 Coeff: -0.979D-03 0.194D-02-0.104D-03 0.225D-02 0.253D-03-0.152D-01 Coeff: -0.229D-01-0.529D-01 0.535D-01 0.387D+00 0.648D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=7.87D-06 DE=-1.13D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 9.98D-01 2.02D+00 2.18D-01 1.39D+00 1.21D+00 CP: 1.29D+00 1.22D+00 1.43D+00 1.40D+00 1.11D+00 CP: 9.00D-01 E= -4325.63853864416 Delta-E= -0.000000002297 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.63853864416 IErMin=12 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-04 0.620D-04-0.492D-04 0.432D-03 0.119D-02 0.930D-03 Coeff-Com: -0.109D-02-0.198D-01-0.270D-01 0.497D-01 0.312D+00 0.684D+00 Coeff: -0.343D-04 0.620D-04-0.492D-04 0.432D-03 0.119D-02 0.930D-03 Coeff: -0.109D-02-0.198D-01-0.270D-01 0.497D-01 0.312D+00 0.684D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=3.26D-06 DE=-2.30D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.74D-08 CP: 9.98D-01 2.02D+00 2.18D-01 1.39D+00 1.21D+00 CP: 1.29D+00 1.22D+00 1.43D+00 1.42D+00 1.14D+00 CP: 1.01D+00 8.66D-01 E= -4325.63853864440 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 9.41D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.63853864440 IErMin=13 ErrMin= 9.41D-07 ErrMax= 9.41D-07 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-04-0.181D-03 0.827D-05-0.125D-03 0.190D-03 0.198D-02 Coeff-Com: 0.188D-02 0.775D-03-0.143D-01-0.262D-01 0.101D-01 0.175D+00 Coeff-Com: 0.851D+00 Coeff: 0.905D-04-0.181D-03 0.827D-05-0.125D-03 0.190D-03 0.198D-02 Coeff: 0.188D-02 0.775D-03-0.143D-01-0.262D-01 0.101D-01 0.175D+00 Coeff: 0.851D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=9.45D-07 DE=-2.43D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 9.98D-01 2.02D+00 2.18D-01 1.39D+00 1.21D+00 CP: 1.29D+00 1.22D+00 1.43D+00 1.42D+00 1.15D+00 CP: 1.04D+00 9.55D-01 1.03D+00 E= -4325.63853864447 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.63853864447 IErMin=14 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 6.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-04-0.778D-04 0.518D-05-0.710D-04 0.203D-05 0.775D-03 Coeff-Com: 0.851D-03 0.154D-02-0.475D-02-0.134D-01-0.124D-01 0.404D-01 Coeff-Com: 0.375D+00 0.612D+00 Coeff: 0.391D-04-0.778D-04 0.518D-05-0.710D-04 0.203D-05 0.775D-03 Coeff: 0.851D-03 0.154D-02-0.475D-02-0.134D-01-0.124D-01 0.404D-01 Coeff: 0.375D+00 0.612D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.91D-07 DE=-6.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 8.20D-09 CP: 9.98D-01 2.02D+00 2.18D-01 1.39D+00 1.21D+00 CP: 1.29D+00 1.22D+00 1.44D+00 1.42D+00 1.15D+00 CP: 1.04D+00 9.70D-01 1.10D+00 8.34D-01 E= -4325.63853864447 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.63853864447 IErMin=15 ErrMin= 2.02D-08 ErrMax= 2.02D-08 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-06-0.139D-05 0.337D-06-0.681D-05-0.325D-04-0.279D-04 Coeff-Com: 0.371D-04 0.476D-03 0.425D-03-0.660D-03-0.710D-02-0.138D-01 Coeff-Com: 0.118D-02 0.303D+00 0.717D+00 Coeff: 0.756D-06-0.139D-05 0.337D-06-0.681D-05-0.325D-04-0.279D-04 Coeff: 0.371D-04 0.476D-03 0.425D-03-0.660D-03-0.710D-02-0.138D-01 Coeff: 0.118D-02 0.303D+00 0.717D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.33D-09 MaxDP=1.39D-07 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.63853864 A.U. after 15 cycles Convg = 0.7334D-08 -V/T = 2.0036 KE= 4.310105123980D+03 PE=-1.334543039632D+04 EE= 3.192911079621D+03 Leave Link 502 at Sat Feb 6 19:36:29 2010, MaxMem= 33554432 cpu: 44.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:36:29 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 19:36:29 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:36:37 2010, MaxMem= 33554432 cpu: 8.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.63170326D+00 4.34166969D-01 7.89902708D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004456551 0.011630213 0.010982980 2 17 -0.000584125 0.000833630 -0.005404852 3 17 0.001337226 0.000716310 -0.003972330 4 17 -0.001842044 -0.000963472 -0.003791755 5 6 -0.004777404 0.002899283 0.002410734 6 6 0.000315610 -0.004874084 -0.004170686 7 17 -0.001133462 0.000087395 -0.001787946 8 1 -0.000159564 -0.000748062 -0.000542261 9 17 0.001240053 -0.004696685 0.000482938 10 17 0.001147160 -0.004884528 0.005793178 ------------------------------------------------------------------- Cartesian Forces: Max 0.011630213 RMS 0.004119070 Leave Link 716 at Sat Feb 6 19:36:37 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 0.014690322 RMS 0.004261193 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 = .42612D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.75D-03 DEPred=-4.62D-03 R= 3.78D-01 Trust test= 3.78D-01 RLast= 3.83D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00980 0.01706 0.02369 0.02893 0.04244 Eigenvalues --- 0.04739 0.06173 0.06354 0.07379 0.09354 Eigenvalues --- 0.11164 0.11363 0.11426 0.12443 0.18243 Eigenvalues --- 0.19360 0.22231 0.25414 0.28599 0.29235 Eigenvalues --- 0.29996 0.32535 0.37516 0.407421000.00000 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=-4.12700120D-03 EMin= 9.80321841D-03 Quartic linear search produced a step of -0.36942. Iteration 1 RMS(Cart)= 0.06766577 RMS(Int)= 0.00322513 Iteration 2 RMS(Cart)= 0.00317356 RMS(Int)= 0.00108616 Iteration 3 RMS(Cart)= 0.00001162 RMS(Int)= 0.00108614 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35168 -0.00030 -0.02117 0.03837 0.01720 4.36888 R2 4.36065 -0.00265 0.00090 -0.02195 -0.02105 4.33960 R3 4.26467 -0.00213 -0.00412 -0.00272 -0.00685 4.25782 R4 3.62565 0.00174 0.00065 0.00796 0.00861 3.63426 R5 3.63772 -0.01469 -0.02770 -0.06802 -0.09589 3.54182 R6 2.66545 0.00110 -0.02254 0.05216 0.02984 2.69529 R7 3.47205 -0.00181 0.00711 -0.01949 -0.01238 3.45967 R8 2.03639 -0.00024 0.00008 0.00025 0.00033 2.03672 R9 3.46958 -0.00108 -0.00782 0.01624 0.00842 3.47799 R10 3.55492 -0.00537 -0.00298 -0.00348 -0.00646 3.54846 A1 1.51278 0.00342 0.01420 -0.02194 -0.01033 1.50245 A2 1.53352 -0.00166 0.00329 -0.01276 -0.01385 1.51967 A3 2.83230 0.00843 -0.01245 0.05062 0.03776 2.87007 A4 2.69531 -0.01025 0.01750 -0.07759 -0.05966 2.63565 A5 1.47651 0.00050 0.00311 0.01927 0.02221 1.49872 A6 1.75462 -0.00113 -0.02931 0.02796 -0.00328 1.75135 A7 1.61852 0.00376 -0.00314 0.05863 0.05392 1.67244 A8 1.67594 0.00061 -0.02142 0.00916 -0.01473 1.66121 A9 2.18900 0.00275 -0.00129 0.02309 0.02113 2.21013 A10 1.91116 0.00095 -0.01710 0.03580 0.01780 1.92896 A11 2.14326 0.00299 0.01279 -0.01950 -0.00525 2.13800 A12 2.06238 -0.00025 0.00020 0.00157 0.00139 2.06376 A13 1.88213 -0.00100 0.00430 -0.00272 0.00159 1.88371 A14 2.16139 -0.00409 -0.01060 -0.00568 -0.01591 2.14547 A15 2.02124 -0.00531 -0.01773 0.01663 -0.00045 2.02080 A16 2.10576 -0.00106 0.00577 0.00443 0.00914 2.11490 A17 2.08498 -0.00365 0.00023 -0.02393 -0.02243 2.06255 A18 1.84729 0.00669 0.00742 -0.00291 0.00494 1.85222 D1 1.24917 0.00472 -0.03961 0.14626 0.10760 1.35677 D2 -1.03005 0.00222 -0.02482 0.08147 0.05745 -0.97260 D3 2.31095 0.00382 0.03604 0.03971 0.07600 2.38695 D4 0.03173 0.00132 0.05083 -0.02507 0.02585 0.05758 D5 -0.34852 -0.00269 -0.03907 -0.00208 -0.04124 -0.38975 D6 -2.62774 -0.00520 -0.02428 -0.06686 -0.09139 -2.71913 D7 -1.25816 0.00347 0.03175 -0.02422 0.00865 -1.24951 D8 1.07313 0.00265 0.00899 -0.01377 -0.00371 1.06943 D9 -3.08362 0.00520 0.05217 0.02449 0.07601 -3.00761 D10 -0.75233 0.00438 0.02941 0.03494 0.06366 -0.68867 D11 0.44677 -0.00311 -0.00345 -0.06491 -0.06771 0.37906 D12 2.77807 -0.00393 -0.02621 -0.05445 -0.08006 2.69800 D13 0.03245 0.00198 0.00016 0.00972 0.01021 0.04266 D14 -2.31260 -0.00354 -0.02227 0.04194 0.01976 -2.29283 D15 2.46413 0.00431 0.03144 -0.02375 0.00733 2.47147 D16 0.11909 -0.00121 0.00901 0.00846 0.01689 0.13597 Item Value Threshold Converged? Maximum Force 0.014690 0.000450 NO RMS Force 0.004261 0.000300 NO Maximum Displacement 0.232232 0.001800 NO RMS Displacement 0.068853 0.001200 NO Predicted change in Energy=-2.919139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:37 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.999972 0.323785 -0.034941 2 17 0 -1.151323 -1.963658 -0.334345 3 17 0 -3.194323 0.222835 0.634515 4 17 0 1.235603 0.050845 0.031078 5 6 0 -1.001589 2.099873 0.702673 6 6 0 -0.937473 2.066532 -0.721782 7 17 0 0.311527 2.857666 1.728944 8 1 0 -1.950622 2.315857 1.165608 9 17 0 0.520202 2.733898 -1.625746 10 17 0 -2.448840 2.617350 -1.690475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.311913 0.000000 3 Cl 2.296418 3.145360 0.000000 4 Cl 2.253143 3.144705 4.474144 0.000000 5 C 1.923165 4.196440 2.887213 3.107182 0.000000 6 C 1.874253 4.054414 3.214363 3.058112 1.426287 7 Cl 3.354382 5.444470 4.520076 3.408066 1.830780 8 H 2.512649 4.604670 2.491906 4.070561 1.077785 9 Cl 3.263470 5.150607 5.021147 3.233518 2.852958 10 Cl 3.178121 4.950583 3.419799 4.808931 2.844200 6 7 8 9 10 6 C 0.000000 7 Cl 2.862159 0.000000 8 H 2.156589 2.393370 0.000000 9 Cl 1.840474 3.363452 3.751184 0.000000 10 Cl 1.877764 4.401114 2.914846 2.972034 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6092331 0.4684777 0.3867643 Leave Link 202 at Sat Feb 6 19:36:37 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1522.0749813075 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 19:36:37 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:38 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:36:38 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= -4325.83176926884 Leave Link 401 at Sat Feb 6 19:36:40 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.63498330824 DIIS: error= 7.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.63498330824 IErMin= 1 ErrMin= 7.28D-03 ErrMax= 7.28D-03 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 1.26D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 GapD= 0.100 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.70D-03 MaxDP=3.16D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-03 CP: 1.00D+00 E= -4325.64055485436 Delta-E= -0.005571546121 Rises=F Damp=F DIIS: error= 3.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64055485436 IErMin= 2 ErrMin= 3.03D-03 ErrMax= 3.03D-03 EMaxC= 1.00D-01 BMatC= 5.80D-04 BMatP= 1.26D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 Coeff-Com: 0.411D-01 0.959D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.398D-01 0.960D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.98D-04 MaxDP=2.06D-02 DE=-5.57D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 6.30D-04 CP: 9.98D-01 1.03D+00 E= -4325.63129446235 Delta-E= 0.009260392010 Rises=F Damp=F DIIS: error= 1.75D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64055485436 IErMin= 2 ErrMin= 3.03D-03 ErrMax= 1.75D-02 EMaxC= 1.00D-01 BMatC= 1.81D-02 BMatP= 5.80D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.905D+00 0.952D-01 Coeff: 0.000D+00 0.905D+00 0.952D-01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.84D-04 MaxDP=1.01D-02 DE= 9.26D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 8.60D-05 CP: 9.99D-01 1.06D+00 4.80D-01 E= -4325.63978740827 Delta-E= -0.008492945916 Rises=F Damp=F DIIS: error= 5.83D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.64055485436 IErMin= 2 ErrMin= 3.03D-03 ErrMax= 5.83D-03 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 5.80D-04 IDIUse=3 WtCom= 1.16D-01 WtEn= 8.84D-01 Coeff-Com: -0.635D-02 0.532D+00-0.107D+00 0.581D+00 Coeff-En: 0.000D+00 0.667D+00 0.000D+00 0.333D+00 Coeff: -0.735D-03 0.652D+00-0.124D-01 0.361D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=7.69D-03 DE=-8.49D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 1.07D+00 1.82D-01 1.09D+00 E= -4325.64097732714 Delta-E= -0.001189918866 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64097732714 IErMin= 5 ErrMin= 3.00D-04 ErrMax= 3.00D-04 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 5.80D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.223D-02 0.124D+00 0.156D+00-0.354D+00 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.222D-02 0.124D+00 0.156D+00-0.353D+00 0.108D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.28D-05 MaxDP=8.22D-04 DE=-1.19D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 1.08D+00 1.88D-01 9.46D-01 1.52D+00 E= -4325.64099139405 Delta-E= -0.000014066914 Rises=F Damp=F DIIS: error= 6.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64099139405 IErMin= 6 ErrMin= 6.82D-05 ErrMax= 6.82D-05 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03-0.520D-01 0.116D+00-0.341D+00 0.652D+00 0.626D+00 Coeff: 0.175D-03-0.520D-01 0.116D+00-0.341D+00 0.652D+00 0.626D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=4.85D-04 DE=-1.41D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 7.22D-06 CP: 1.00D+00 1.09D+00 1.89D-01 9.79D-01 1.81D+00 CP: 7.25D-01 E= -4325.64099320045 Delta-E= -0.000001806398 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64099320045 IErMin= 7 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.323D-01 0.349D-01-0.112D+00 0.200D+00 0.322D+00 Coeff-Com: 0.588D+00 Coeff: 0.215D-03-0.323D-01 0.349D-01-0.112D+00 0.200D+00 0.322D+00 Coeff: 0.588D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.42D-06 MaxDP=1.68D-04 DE=-1.81D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 1.09D+00 1.88D-01 1.00D+00 1.83D+00 CP: 7.96D-01 7.77D-01 E= -4325.64099341737 Delta-E= -0.000000216918 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64099341737 IErMin= 8 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-04-0.421D-02-0.811D-02 0.212D-01-0.434D-01 0.322D-01 Coeff-Com: 0.302D+00 0.700D+00 Coeff: 0.622D-04-0.421D-02-0.811D-02 0.212D-01-0.434D-01 0.322D-01 Coeff: 0.302D+00 0.700D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=4.34D-05 DE=-2.17D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.09D+00 1.89D-01 1.01D+00 1.85D+00 CP: 8.43D-01 9.58D-01 1.02D+00 E= -4325.64099346917 Delta-E= -0.000000051808 Rises=F Damp=F DIIS: error= 9.76D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64099346917 IErMin= 9 ErrMin= 9.76D-06 ErrMax= 9.76D-06 EMaxC= 1.00D-01 BMatC= 7.66D-09 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-05 0.260D-02-0.549D-02 0.178D-01-0.378D-01-0.367D-01 Coeff-Com: 0.159D-01 0.201D+00 0.843D+00 Coeff: -0.260D-05 0.260D-02-0.549D-02 0.178D-01-0.378D-01-0.367D-01 Coeff: 0.159D-01 0.201D+00 0.843D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.06D-05 DE=-5.18D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.09D+00 1.89D-01 1.01D+00 1.87D+00 CP: 8.54D-01 1.03D+00 1.23D+00 1.28D+00 E= -4325.64099348232 Delta-E= -0.000000013148 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64099348232 IErMin=10 ErrMin= 3.54D-06 ErrMax= 3.54D-06 EMaxC= 1.00D-01 BMatC= 9.61D-10 BMatP= 7.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.207D-02-0.279D-03 0.216D-02-0.669D-02-0.283D-01 Coeff-Com: -0.697D-01-0.763D-01 0.462D+00 0.715D+00 Coeff: -0.119D-04 0.207D-02-0.279D-03 0.216D-02-0.669D-02-0.283D-01 Coeff: -0.697D-01-0.763D-01 0.462D+00 0.715D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.02D-05 DE=-1.31D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 1.00D+00 1.09D+00 1.89D-01 1.01D+00 1.87D+00 CP: 8.59D-01 1.06D+00 1.33D+00 1.66D+00 1.08D+00 E= -4325.64099348627 Delta-E= -0.000000003950 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64099348627 IErMin=11 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 9.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-05-0.174D-03 0.108D-02-0.360D-02 0.815D-02 0.347D-02 Coeff-Com: -0.206D-01-0.667D-01-0.990D-01 0.173D+00 0.100D+01 Coeff: -0.282D-05-0.174D-03 0.108D-02-0.360D-02 0.815D-02 0.347D-02 Coeff: -0.206D-01-0.667D-01-0.990D-01 0.173D+00 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=1.39D-05 DE=-3.95D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.09D+00 1.89D-01 1.01D+00 1.87D+00 CP: 8.62D-01 1.08D+00 1.40D+00 1.89D+00 1.42D+00 CP: 1.42D+00 E= -4325.64099348752 Delta-E= -0.000000001251 Rises=F Damp=F DIIS: error= 7.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64099348752 IErMin=12 ErrMin= 7.07D-07 ErrMax= 7.07D-07 EMaxC= 1.00D-01 BMatC= 7.62D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-05-0.613D-03 0.361D-03-0.150D-02 0.432D-02 0.928D-02 Coeff-Com: 0.127D-01-0.229D-02-0.175D+00-0.123D+00 0.412D+00 0.863D+00 Coeff: 0.194D-05-0.613D-03 0.361D-03-0.150D-02 0.432D-02 0.928D-02 Coeff: 0.127D-01-0.229D-02-0.175D+00-0.123D+00 0.412D+00 0.863D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=6.78D-06 DE=-1.25D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 1.09D+00 1.89D-01 1.01D+00 1.87D+00 CP: 8.63D-01 1.09D+00 1.43D+00 2.00D+00 1.60D+00 CP: 1.82D+00 1.13D+00 E= -4325.64099348779 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64099348779 IErMin=13 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 7.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-05-0.283D-03-0.523D-04 0.235D-04 0.509D-03 0.422D-02 Coeff-Com: 0.116D-01 0.121D-01-0.782D-01-0.103D+00 0.289D-01 0.480D+00 Coeff-Com: 0.644D+00 Coeff: 0.139D-05-0.283D-03-0.523D-04 0.235D-04 0.509D-03 0.422D-02 Coeff: 0.116D-01 0.121D-01-0.782D-01-0.103D+00 0.289D-01 0.480D+00 Coeff: 0.644D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.06D-06 DE=-2.70D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 1.09D+00 1.89D-01 1.01D+00 1.87D+00 CP: 8.63D-01 1.09D+00 1.43D+00 2.04D+00 1.65D+00 CP: 1.94D+00 1.39D+00 9.55D-01 E= -4325.64099348783 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64099348783 IErMin=14 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-07 0.370D-04-0.565D-04 0.200D-03-0.560D-03-0.779D-03 Coeff-Com: 0.490D-03 0.304D-02 0.171D-01-0.485D-03-0.857D-01-0.509D-01 Coeff-Com: 0.204D+00 0.914D+00 Coeff: 0.723D-07 0.370D-04-0.565D-04 0.200D-03-0.560D-03-0.779D-03 Coeff: 0.490D-03 0.304D-02 0.171D-01-0.485D-03-0.857D-01-0.509D-01 Coeff: 0.204D+00 0.914D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=7.23D-07 DE=-3.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 8.87D-09 CP: 1.00D+00 1.09D+00 1.89D-01 1.01D+00 1.87D+00 CP: 8.63D-01 1.09D+00 1.43D+00 2.05D+00 1.67D+00 CP: 2.00D+00 1.49D+00 1.17D+00 1.10D+00 E= -4325.64099348782 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 9.24D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.64099348783 IErMin=15 ErrMin= 9.24D-08 ErrMax= 9.24D-08 EMaxC= 1.00D-01 BMatC= 5.80D-13 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-06 0.383D-04-0.948D-05 0.414D-04-0.191D-03-0.659D-03 Coeff-Com: -0.125D-02-0.278D-03 0.133D-01 0.114D-01-0.309D-01-0.620D-01 Coeff-Com: -0.131D-02 0.274D+00 0.798D+00 Coeff: -0.111D-06 0.383D-04-0.948D-05 0.414D-04-0.191D-03-0.659D-03 Coeff: -0.125D-02-0.278D-03 0.133D-01 0.114D-01-0.309D-01-0.620D-01 Coeff: -0.131D-02 0.274D+00 0.798D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.28D-07 DE= 7.28D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 3.42D-09 CP: 1.00D+00 1.09D+00 1.89D-01 1.01D+00 1.87D+00 CP: 8.63D-01 1.09D+00 1.43D+00 2.05D+00 1.67D+00 CP: 2.00D+00 1.51D+00 1.22D+00 1.21D+00 1.06D+00 E= -4325.64099348784 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.64099348784 IErMin=16 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 2.11D-14 BMatP= 5.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-07 0.102D-04 0.595D-05-0.173D-04 0.641D-05-0.167D-03 Coeff-Com: -0.646D-03-0.504D-03 0.313D-02 0.527D-02-0.147D-02-0.192D-01 Coeff-Com: -0.313D-01-0.408D-02 0.351D+00 0.698D+00 Coeff: -0.417D-07 0.102D-04 0.595D-05-0.173D-04 0.641D-05-0.167D-03 Coeff: -0.646D-03-0.504D-03 0.313D-02 0.527D-02-0.147D-02-0.192D-01 Coeff: -0.313D-01-0.408D-02 0.351D+00 0.698D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=4.26D-08 DE=-2.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64099349 A.U. after 16 cycles Convg = 0.3573D-08 -V/T = 2.0036 KE= 4.310105199557D+03 PE=-1.335599829324D+04 EE= 3.198177118886D+03 Leave Link 502 at Sat Feb 6 19:37:28 2010, MaxMem= 33554432 cpu: 47.9 (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 19:37:28 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 19:37:28 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 19:37:37 2010, MaxMem= 33554432 cpu: 9.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.62620837D+00 4.13223606D-01 1.92746389D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003330115 0.001225763 0.006863767 2 17 -0.000725596 0.000537200 -0.003975482 3 17 0.001505719 0.002280926 0.000363473 4 17 -0.000895004 0.000612351 0.002523979 5 6 -0.003298908 0.000110389 -0.009019208 6 6 -0.001046873 0.003575378 0.000968529 7 17 0.001999679 -0.002388620 -0.001117698 8 1 -0.000669195 -0.001760349 -0.001061760 9 17 -0.001307404 -0.001286465 0.001318106 10 17 0.001107466 -0.002906573 0.003136294 ------------------------------------------------------------------- Cartesian Forces: Max 0.009019208 RMS 0.002821170 Leave Link 716 at Sat Feb 6 19:37:37 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 0.007265654 RMS 0.002689723 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 = .26897D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.45D-03 DEPred=-2.92D-03 R= 8.41D-01 SS= 1.41D+00 RLast= 2.74D-01 DXNew= 2.4000D+00 8.2106D-01 Trust test= 8.41D-01 RLast= 2.74D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00922 0.01799 0.02196 0.03206 0.04400 Eigenvalues --- 0.05267 0.05878 0.06625 0.07565 0.08713 Eigenvalues --- 0.11163 0.11392 0.11723 0.11902 0.18061 Eigenvalues --- 0.19076 0.21997 0.25449 0.28454 0.29504 Eigenvalues --- 0.30026 0.33035 0.37602 0.463771000.00000 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=-2.20524889D-03 EMin= 9.21590482D-03 Quartic linear search produced a step of -0.10808. Iteration 1 RMS(Cart)= 0.06054807 RMS(Int)= 0.00360633 Iteration 2 RMS(Cart)= 0.00469647 RMS(Int)= 0.00152543 Iteration 3 RMS(Cart)= 0.00002717 RMS(Int)= 0.00152532 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00152532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36888 0.00003 -0.00186 0.01855 0.01670 4.38558 R2 4.33960 -0.00143 0.00228 -0.01235 -0.01008 4.32952 R3 4.25782 -0.00089 0.00074 -0.00795 -0.00721 4.25061 R4 3.63426 -0.00523 -0.00093 -0.03082 -0.03198 3.60228 R5 3.54182 -0.00049 0.01036 -0.06313 -0.05281 3.48902 R6 2.69529 -0.00655 -0.00322 0.00772 0.00485 2.70014 R7 3.45967 -0.00018 0.00134 -0.00987 -0.00853 3.45114 R8 2.03672 -0.00022 -0.00004 -0.00146 -0.00149 2.03523 R9 3.47799 -0.00215 -0.00091 0.00042 -0.00049 3.47751 R10 3.54846 -0.00336 0.00070 -0.01345 -0.01275 3.53571 A1 1.50245 0.00493 0.00112 -0.00604 -0.00348 1.49896 A2 1.51967 0.00052 0.00150 0.00176 0.00502 1.52469 A3 2.87007 0.00727 -0.00408 0.05223 0.04442 2.91449 A4 2.63565 -0.00600 0.00645 -0.07157 -0.06216 2.57349 A5 1.49872 -0.00172 -0.00240 0.00416 0.00352 1.50224 A6 1.75135 -0.00292 0.00035 0.01280 0.01303 1.76438 A7 1.67244 -0.00204 -0.00583 -0.00001 -0.00707 1.66537 A8 1.66121 0.00148 0.00159 0.04888 0.05247 1.71368 A9 2.21013 -0.00270 -0.00228 -0.00800 -0.01021 2.19992 A10 1.92896 -0.00173 -0.00192 0.01897 0.01672 1.94568 A11 2.13800 0.00067 0.00057 -0.01150 -0.00911 2.12889 A12 2.06376 -0.00288 -0.00015 -0.00465 -0.00688 2.05688 A13 1.88371 0.00300 -0.00017 0.01294 0.01282 1.89654 A14 2.14547 -0.00069 0.00172 0.00160 0.00313 2.14861 A15 2.02080 -0.00117 0.00005 -0.00956 -0.00917 2.01162 A16 2.11490 -0.00106 -0.00099 0.00772 0.00379 2.11869 A17 2.06255 0.00071 0.00242 -0.01848 -0.01296 2.04959 A18 1.85222 0.00197 -0.00053 0.00944 0.00889 1.86112 D1 1.35677 0.00141 -0.01163 0.14053 0.13036 1.48714 D2 -0.97260 0.00185 -0.00621 0.10155 0.09704 -0.87556 D3 2.38695 -0.00072 -0.00821 0.01486 0.00650 2.39345 D4 0.05758 -0.00028 -0.00279 -0.02412 -0.02683 0.03075 D5 -0.38975 0.00152 0.00446 0.09517 0.09977 -0.28998 D6 -2.71913 0.00196 0.00988 0.05620 0.06644 -2.65268 D7 -1.24951 0.00022 -0.00093 -0.01688 -0.01392 -1.26344 D8 1.06943 0.00121 0.00040 -0.01123 -0.00679 1.06263 D9 -3.00761 -0.00164 -0.00821 0.00981 0.00134 -3.00627 D10 -0.68867 -0.00065 -0.00688 0.01546 0.00847 -0.68021 D11 0.37906 0.00282 0.00732 0.06142 0.06759 0.44665 D12 2.69800 0.00381 0.00865 0.06707 0.07472 2.77272 D13 0.04266 -0.00113 -0.00110 -0.01950 -0.02063 0.02203 D14 -2.29283 -0.00416 -0.00214 -0.02139 -0.02377 -2.31661 D15 2.47147 0.00120 -0.00079 -0.01951 -0.02064 2.45083 D16 0.13597 -0.00183 -0.00183 -0.02139 -0.02379 0.11218 Item Value Threshold Converged? Maximum Force 0.007266 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.293019 0.001800 NO RMS Displacement 0.064052 0.001200 NO Predicted change in Energy=-1.230869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:37 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.990086 0.345880 -0.037047 2 17 0 -1.163292 -1.929906 -0.457367 3 17 0 -3.166435 0.213872 0.666621 4 17 0 1.225782 0.030298 0.186137 5 6 0 -0.996430 2.104519 0.698425 6 6 0 -0.943590 2.057127 -0.728663 7 17 0 0.337942 2.859026 1.691105 8 1 0 -1.941876 2.335737 1.159500 9 17 0 0.496942 2.727106 -1.657315 10 17 0 -2.475766 2.581323 -1.665868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.320749 0.000000 3 Cl 2.291085 3.141929 0.000000 4 Cl 2.249328 3.156607 4.422232 0.000000 5 C 1.906245 4.200034 2.878277 3.082703 0.000000 6 C 1.846310 4.002287 3.207093 3.106617 1.428852 7 Cl 3.326570 5.459259 4.508554 3.324890 1.826264 8 H 2.509414 4.627760 2.498957 4.036898 1.076997 9 Cl 3.241412 5.087633 5.013716 3.346983 2.857846 10 Cl 3.139666 4.851211 3.394459 4.862006 2.829427 6 7 8 9 10 6 C 0.000000 7 Cl 2.853181 0.000000 8 H 2.153917 2.398751 0.000000 9 Cl 1.840217 3.354788 3.746391 0.000000 10 Cl 1.871015 4.389002 2.885837 2.976292 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6092796 0.4743434 0.3899341 Leave Link 202 at Sat Feb 6 19:37:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1526.7689171983 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 19:37:38 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:38 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:37:38 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= -4325.83511018613 Leave Link 401 at Sat Feb 6 19:37:40 2010, MaxMem= 33554432 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.63951354666 DIIS: error= 5.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.63951354666 IErMin= 1 ErrMin= 5.86D-03 ErrMax= 5.86D-03 EMaxC= 1.00D-01 BMatC= 6.41D-03 BMatP= 6.41D-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= 0.097 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.23D-03 MaxDP=2.36D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 4.34D-04 CP: 1.00D+00 E= -4325.64083368232 Delta-E= -0.001320135665 Rises=F Damp=T DIIS: error= 2.94D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64083368232 IErMin= 2 ErrMin= 2.94D-03 ErrMax= 2.94D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 6.41D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02 Coeff-Com: -0.825D+00 0.182D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.801D+00 0.180D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.72D-04 MaxDP=1.57D-02 DE=-1.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 5.85D-04 CP: 1.00D+00 1.83D+00 E= -4325.63423551462 Delta-E= 0.006598167701 Rises=F Damp=F DIIS: error= 1.85D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64083368232 IErMin= 2 ErrMin= 2.94D-03 ErrMax= 1.85D-02 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 1.73D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.908D+00 0.916D-01 Coeff: 0.000D+00 0.908D+00 0.916D-01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=7.92D-04 MaxDP=1.97D-02 DE= 6.60D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 8.56D-05 CP: 1.00D+00 2.06D+00 7.67D-02 E= -4325.64226467295 Delta-E= -0.008029158328 Rises=F Damp=F DIIS: error= 2.85D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64226467295 IErMin= 4 ErrMin= 2.85D-03 ErrMax= 2.85D-03 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.85D-02 Coeff-Com: -0.304D+00 0.596D+00 0.142D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.738D-01 0.926D+00 Coeff: -0.295D+00 0.579D+00 0.140D+00 0.576D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=2.01D-03 DE=-8.03D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.28D-05 CP: 1.00D+00 2.11D+00 2.14D-01 7.65D-01 E= -4325.64248846718 Delta-E= -0.000223794232 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64248846718 IErMin= 5 ErrMin= 3.15D-04 ErrMax= 3.15D-04 EMaxC= 1.00D-01 BMatC= 5.75D-06 BMatP= 3.80D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: 0.138D-01-0.306D-01 0.137D-01 0.192D+00 0.811D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.138D-01-0.305D-01 0.137D-01 0.191D+00 0.812D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=4.67D-04 DE=-2.24D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 2.13D+00 2.07D-01 9.04D-01 1.15D+00 E= -4325.64249462698 Delta-E= -0.000006159806 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64249462698 IErMin= 6 ErrMin= 7.37D-05 ErrMax= 7.37D-05 EMaxC= 1.00D-01 BMatC= 7.42D-07 BMatP= 5.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-01-0.144D+00-0.222D-01-0.108D-01 0.473D+00 0.631D+00 Coeff: 0.726D-01-0.144D+00-0.222D-01-0.108D-01 0.473D+00 0.631D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.94D-04 DE=-6.16D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 8.25D-06 CP: 1.00D+00 2.14D+00 2.09D-01 9.43D-01 1.35D+00 CP: 9.11D-01 E= -4325.64249642716 Delta-E= -0.000001800178 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64249642716 IErMin= 7 ErrMin= 4.52D-05 ErrMax= 4.52D-05 EMaxC= 1.00D-01 BMatC= 7.12D-08 BMatP= 7.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-01-0.473D-01-0.900D-02-0.262D-01 0.738D-01 0.210D+00 Coeff-Com: 0.775D+00 Coeff: 0.239D-01-0.473D-01-0.900D-02-0.262D-01 0.738D-01 0.210D+00 Coeff: 0.775D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.29D-06 MaxDP=1.83D-04 DE=-1.80D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 2.14D+00 2.10D-01 9.66D-01 1.41D+00 CP: 1.10D+00 1.32D+00 E= -4325.64249680384 Delta-E= -0.000000376677 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64249680384 IErMin= 8 ErrMin= 2.83D-05 ErrMax= 2.83D-05 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 7.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-01 0.429D-01 0.549D-02-0.128D-01-0.185D+00-0.178D+00 Coeff-Com: 0.500D+00 0.848D+00 Coeff: -0.215D-01 0.429D-01 0.549D-02-0.128D-01-0.185D+00-0.178D+00 Coeff: 0.500D+00 0.848D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.37D-06 MaxDP=1.97D-04 DE=-3.77D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 2.14D+00 2.10D-01 9.77D-01 1.48D+00 CP: 1.26D+00 1.88D+00 1.26D+00 E= -4325.64249703413 Delta-E= -0.000000230293 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64249703413 IErMin= 9 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.212D-01 0.304D-02-0.576D-03-0.703D-01-0.909D-01 Coeff-Com: 0.355D-02 0.244D+00 0.901D+00 Coeff: -0.106D-01 0.212D-01 0.304D-02-0.576D-03-0.703D-01-0.909D-01 Coeff: 0.355D-02 0.244D+00 0.901D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=8.33D-05 DE=-2.30D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 7.26D-07 CP: 1.00D+00 2.14D+00 2.10D-01 9.80D-01 1.50D+00 CP: 1.32D+00 2.12D+00 1.53D+00 1.29D+00 E= -4325.64249706857 Delta-E= -0.000000034433 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64249706857 IErMin=10 ErrMin= 3.16D-06 ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.565D-03 0.956D-04 0.301D-02 0.106D-01 0.433D-03 Coeff-Com: -0.125D+00-0.901D-01 0.468D+00 0.734D+00 Coeff: 0.266D-03-0.565D-03 0.956D-04 0.301D-02 0.106D-01 0.433D-03 Coeff: -0.125D+00-0.901D-01 0.468D+00 0.734D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=3.22D-05 DE=-3.44D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 1.00D+00 2.14D+00 2.10D-01 9.80D-01 1.51D+00 CP: 1.35D+00 2.21D+00 1.67D+00 1.51D+00 9.44D-01 E= -4325.64249707417 Delta-E= -0.000000005602 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64249707417 IErMin=11 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.326D-02-0.398D-03 0.169D-02 0.137D-01 0.120D-01 Coeff-Com: -0.597D-01-0.745D-01 0.106D+00 0.356D+00 0.647D+00 Coeff: 0.163D-02-0.326D-02-0.398D-03 0.169D-02 0.137D-01 0.120D-01 Coeff: -0.597D-01-0.745D-01 0.106D+00 0.356D+00 0.647D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=7.07D-06 DE=-5.60D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 2.14D+00 2.10D-01 9.81D-01 1.51D+00 CP: 1.35D+00 2.23D+00 1.70D+00 1.59D+00 1.09D+00 CP: 1.02D+00 E= -4325.64249707481 Delta-E= -0.000000000638 Rises=F Damp=F DIIS: error= 8.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64249707481 IErMin=12 ErrMin= 8.09D-07 ErrMax= 8.09D-07 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03-0.938D-03-0.154D-03 0.139D-03 0.204D-02 0.324D-02 Coeff-Com: 0.162D-02-0.860D-02-0.403D-01-0.751D-02 0.206D+00 0.844D+00 Coeff: 0.471D-03-0.938D-03-0.154D-03 0.139D-03 0.204D-02 0.324D-02 Coeff: 0.162D-02-0.860D-02-0.403D-01-0.751D-02 0.206D+00 0.844D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=2.50D-06 DE=-6.38D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 6.25D-08 CP: 1.00D+00 2.14D+00 2.10D-01 9.81D-01 1.51D+00 CP: 1.35D+00 2.23D+00 1.71D+00 1.62D+00 1.16D+00 CP: 1.19D+00 1.18D+00 E= -4325.64249707490 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64249707490 IErMin=13 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 9.54D-12 BMatP= 5.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.234D-03 0.118D-04-0.320D-03-0.202D-02-0.908D-03 Coeff-Com: 0.150D-01 0.123D-01-0.456D-01-0.870D-01-0.308D-01 0.457D+00 Coeff-Com: 0.683D+00 Coeff: -0.116D-03 0.234D-03 0.118D-04-0.320D-03-0.202D-02-0.908D-03 Coeff: 0.150D-01 0.123D-01-0.456D-01-0.870D-01-0.308D-01 0.457D+00 Coeff: 0.683D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.83D-08 MaxDP=9.91D-07 DE=-9.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.93D-08 CP: 1.00D+00 2.14D+00 2.10D-01 9.81D-01 1.51D+00 CP: 1.35D+00 2.24D+00 1.71D+00 1.63D+00 1.18D+00 CP: 1.28D+00 1.42D+00 1.01D+00 E= -4325.64249707493 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64249707493 IErMin=14 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 9.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.301D-03 0.430D-04-0.141D-03-0.115D-02-0.103D-02 Coeff-Com: 0.462D-02 0.582D-02-0.638D-02-0.285D-01-0.502D-01-0.270D-01 Coeff-Com: 0.233D+00 0.871D+00 Coeff: -0.150D-03 0.301D-03 0.430D-04-0.141D-03-0.115D-02-0.103D-02 Coeff: 0.462D-02 0.582D-02-0.638D-02-0.285D-01-0.502D-01-0.270D-01 Coeff: 0.233D+00 0.871D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=6.39D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 2.14D+00 2.10D-01 9.81D-01 1.51D+00 CP: 1.35D+00 2.24D+00 1.71D+00 1.63D+00 1.19D+00 CP: 1.32D+00 1.52D+00 1.24D+00 1.13D+00 E= -4325.64249707493 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64249707493 IErMin=15 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-04 0.106D-03 0.161D-04-0.110D-05-0.288D-03-0.390D-03 Coeff-Com: -0.140D-03 0.112D-02 0.408D-02 0.200D-03-0.181D-01-0.808D-01 Coeff-Com: -0.491D-02 0.360D+00 0.739D+00 Coeff: -0.530D-04 0.106D-03 0.161D-04-0.110D-05-0.288D-03-0.390D-03 Coeff: -0.140D-03 0.112D-02 0.408D-02 0.200D-03-0.181D-01-0.808D-01 Coeff: -0.491D-02 0.360D+00 0.739D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=3.13D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 5.77D-09 CP: 1.00D+00 2.14D+00 2.10D-01 9.81D-01 1.51D+00 CP: 1.35D+00 2.24D+00 1.71D+00 1.63D+00 1.20D+00 CP: 1.33D+00 1.56D+00 1.30D+00 1.31D+00 1.12D+00 E= -4325.64249707494 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.64249707494 IErMin=16 ErrMin= 3.77D-08 ErrMax= 3.77D-08 EMaxC= 1.00D-01 BMatC= 6.19D-14 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-05-0.170D-04-0.258D-05 0.324D-04 0.106D-03 0.297D-04 Coeff-Com: -0.106D-02-0.679D-03 0.307D-02 0.653D-02 0.402D-02-0.244D-01 Coeff-Com: -0.516D-01-0.580D-01 0.288D+00 0.833D+00 Coeff: 0.840D-05-0.170D-04-0.258D-05 0.324D-04 0.106D-03 0.297D-04 Coeff: -0.106D-02-0.679D-03 0.307D-02 0.653D-02 0.402D-02-0.244D-01 Coeff: -0.516D-01-0.580D-01 0.288D+00 0.833D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=1.92D-07 DE=-1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64249707 A.U. after 16 cycles Convg = 0.8348D-08 -V/T = 2.0036 KE= 4.310143587970D+03 PE=-1.336534083401D+04 EE= 3.202785831763D+03 Leave Link 502 at Sat Feb 6 19:38:27 2010, MaxMem= 33554432 cpu: 47.0 (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 19:38:27 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:38:27 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 19:38:37 2010, MaxMem= 33554432 cpu: 9.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.61763053D+00 4.36263517D-01 1.68264082D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002081096 -0.010723982 0.009899445 2 17 -0.000212791 0.001492165 -0.004899514 3 17 0.000662595 0.002251699 0.000685979 4 17 -0.000500490 0.001763096 0.000061976 5 6 -0.002422786 0.003445400 -0.009817149 6 6 -0.000548468 0.008754542 0.001003536 7 17 0.001662243 -0.000399058 0.000442621 8 1 -0.000607826 -0.001806997 0.000214418 9 17 -0.000487693 -0.003148896 0.001713713 10 17 0.000374120 -0.001627969 0.000694976 ------------------------------------------------------------------- Cartesian Forces: Max 0.010723982 RMS 0.003950454 Leave Link 716 at Sat Feb 6 19:38:37 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 0.008419810 RMS 0.002548894 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 = .25489D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.50D-03 DEPred=-1.23D-03 R= 1.22D+00 SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.4000D+00 7.8453D-01 Trust test= 1.22D+00 RLast= 2.62D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.01875 0.02329 0.03506 0.04230 Eigenvalues --- 0.05119 0.06147 0.06620 0.07426 0.08032 Eigenvalues --- 0.11113 0.11355 0.11863 0.13268 0.18086 Eigenvalues --- 0.19238 0.21937 0.26148 0.28388 0.29532 Eigenvalues --- 0.30503 0.32538 0.37601 0.483361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.08884905D-03 EMin= 4.81127101D-03 Quartic linear search produced a step of 0.38358. Iteration 1 RMS(Cart)= 0.05925328 RMS(Int)= 0.02829778 Iteration 2 RMS(Cart)= 0.02894424 RMS(Int)= 0.00835506 Iteration 3 RMS(Cart)= 0.00466436 RMS(Int)= 0.00793808 Iteration 4 RMS(Cart)= 0.00007954 RMS(Int)= 0.00793795 Iteration 5 RMS(Cart)= 0.00000273 RMS(Int)= 0.00793795 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00793795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38558 -0.00056 0.00640 0.02014 0.02655 4.41213 R2 4.32952 -0.00055 -0.00387 -0.01762 -0.02149 4.30803 R3 4.25061 -0.00074 -0.00277 -0.01066 -0.01342 4.23719 R4 3.60228 0.00080 -0.01227 0.05698 0.04223 3.64451 R5 3.48902 0.00344 -0.02026 0.03973 0.01739 3.50641 R6 2.70014 -0.00561 0.00186 0.01582 0.02369 2.72383 R7 3.45114 0.00129 -0.00327 -0.02042 -0.02369 3.42745 R8 2.03523 0.00023 -0.00057 -0.00198 -0.00255 2.03268 R9 3.47751 -0.00240 -0.00019 -0.01355 -0.01373 3.46377 R10 3.53571 -0.00111 -0.00489 -0.03470 -0.03960 3.49611 A1 1.49896 0.00557 -0.00134 0.01025 0.01645 1.51541 A2 1.52469 0.00164 0.00193 0.00233 -0.00233 1.52236 A3 2.91449 0.00842 0.01704 0.11008 0.10320 3.01769 A4 2.57349 -0.00584 -0.02384 -0.11559 -0.11361 2.45989 A5 1.50224 -0.00070 0.00135 0.00981 0.02064 1.52288 A6 1.76438 -0.00217 0.00500 0.02885 0.03465 1.79903 A7 1.66537 -0.00294 -0.00271 0.01788 0.00508 1.67045 A8 1.71368 -0.00177 0.02013 0.03725 0.05762 1.77130 A9 2.19992 -0.00221 -0.00392 -0.03415 -0.03700 2.16292 A10 1.94568 -0.00051 0.00641 0.00899 0.01403 1.95970 A11 2.12889 0.00017 -0.00350 -0.01456 -0.01111 2.11778 A12 2.05688 -0.00130 -0.00264 -0.00429 -0.01447 2.04241 A13 1.89654 0.00149 0.00492 0.02958 0.03470 1.93123 A14 2.14861 -0.00304 0.00120 -0.04428 -0.04358 2.10503 A15 2.01162 -0.00011 -0.00352 -0.02127 -0.02326 1.98836 A16 2.11869 -0.00197 0.00145 0.01480 0.00257 2.12126 A17 2.04959 0.00192 -0.00497 -0.00952 0.00044 2.05003 A18 1.86112 0.00208 0.00341 0.03471 0.03675 1.89786 D1 1.48714 0.00153 0.05001 0.24862 0.30255 1.78969 D2 -0.87556 0.00245 0.03722 0.22701 0.26882 -0.60674 D3 2.39345 -0.00026 0.00249 -0.02188 -0.01829 2.37516 D4 0.03075 0.00066 -0.01029 -0.04349 -0.05202 -0.02127 D5 -0.28998 -0.00130 0.03827 0.04822 0.08738 -0.20260 D6 -2.65268 -0.00037 0.02549 0.02662 0.05366 -2.59902 D7 -1.26344 0.00272 -0.00534 0.01831 0.02951 -1.23392 D8 1.06263 0.00234 -0.00261 -0.00576 0.00958 1.07221 D9 -3.00627 -0.00167 0.00051 0.00627 0.00423 -3.00205 D10 -0.68021 -0.00205 0.00325 -0.01781 -0.01571 -0.69592 D11 0.44665 0.00084 0.02593 0.04023 0.06312 0.50977 D12 2.77272 0.00046 0.02866 0.01615 0.04318 2.81590 D13 0.02203 0.00145 -0.00791 0.00980 0.00193 0.02397 D14 -2.31661 -0.00221 -0.00912 -0.05776 -0.06885 -2.38546 D15 2.45083 0.00255 -0.00792 0.03793 0.02922 2.48005 D16 0.11218 -0.00111 -0.00913 -0.02963 -0.04156 0.07062 Item Value Threshold Converged? Maximum Force 0.008420 0.000450 NO RMS Force 0.002549 0.000300 NO Maximum Displacement 0.388069 0.001800 NO RMS Displacement 0.092274 0.001200 NO Predicted change in Energy=-2.122241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:37 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.990067 0.362424 -0.013603 2 17 0 -1.148037 -1.874753 -0.662724 3 17 0 -3.129371 0.160839 0.747864 4 17 0 1.191645 -0.009345 0.346243 5 6 0 -1.001028 2.151762 0.705849 6 6 0 -0.959827 2.072628 -0.732775 7 17 0 0.369787 2.871330 1.650675 8 1 0 -1.945222 2.405188 1.154501 9 17 0 0.492861 2.659498 -1.684082 10 17 0 -2.497550 2.525411 -1.656421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.334797 0.000000 3 Cl 2.279713 3.171605 0.000000 4 Cl 2.242224 3.157828 4.342976 0.000000 5 C 1.928591 4.255283 2.914685 3.099599 0.000000 6 C 1.855511 3.952487 3.248715 3.182408 1.441388 7 Cl 3.303579 5.493716 4.517294 3.267305 1.813728 8 H 2.539621 4.717596 2.569955 4.040196 1.075647 9 Cl 3.204080 4.929012 5.027746 3.425382 2.863786 10 Cl 3.106424 4.708510 3.430887 4.903653 2.821261 6 7 8 9 10 6 C 0.000000 7 Cl 2.843701 0.000000 8 H 2.154857 2.413037 0.000000 9 Cl 1.832950 3.343744 3.750530 0.000000 10 Cl 1.850061 4.390691 2.867194 2.993544 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6047617 0.4771301 0.3965773 Leave Link 202 at Sat Feb 6 19:38:37 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1528.5888889697 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 19:38:37 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 122 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:38 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:38:38 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= -4325.82795544205 Leave Link 401 at Sat Feb 6 19:38:40 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.63812729349 DIIS: error= 5.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.63812729349 IErMin= 1 ErrMin= 5.19D-03 ErrMax= 5.19D-03 EMaxC= 1.00D-01 BMatC= 1.18D-02 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.096 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.61D-03 MaxDP=2.21D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 5.68D-04 CP: 1.00D+00 E= -4325.64096380174 Delta-E= -0.002836508259 Rises=F Damp=T DIIS: error= 2.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64096380174 IErMin= 2 ErrMin= 2.69D-03 ErrMax= 2.69D-03 EMaxC= 1.00D-01 BMatC= 3.11D-03 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 Coeff-Com: -0.918D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.893D+00 0.189D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=1.75D-02 DE=-2.84D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 5.90D-04 CP: 9.99D-01 2.02D+00 E= -4325.63549447333 Delta-E= 0.005469328411 Rises=F Damp=F DIIS: error= 2.01D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64096380174 IErMin= 2 ErrMin= 2.69D-03 ErrMax= 2.01D-02 EMaxC= 1.00D-01 BMatC= 1.67D-02 BMatP= 3.11D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.823D+00 0.177D+00 Coeff: 0.000D+00 0.823D+00 0.177D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=2.47D-02 DE= 5.47D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.48D-04 CP: 1.00D+00 2.16D+00 -4.72D-01 E= -4325.63878967924 Delta-E= -0.003295205910 Rises=F Damp=F DIIS: error= 1.58D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.64096380174 IErMin= 2 ErrMin= 2.69D-03 ErrMax= 1.58D-02 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 3.11D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.432D+00 0.568D+00 Coeff: 0.000D+00 0.000D+00 0.432D+00 0.568D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.46D-04 MaxDP=1.15D-02 DE=-3.30D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.73D-05 CP: 1.00D+00 2.16D+00 2.84D-01 5.46D-01 E= -4325.64418982884 Delta-E= -0.005400149594 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64418982884 IErMin= 5 ErrMin= 2.09D-03 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 3.11D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: 0.142D+00-0.284D+00 0.179D+00 0.342D+00 0.622D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.607D-01 0.939D+00 Coeff: 0.139D+00-0.278D+00 0.175D+00 0.336D+00 0.628D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.08D-05 MaxDP=1.72D-03 DE=-5.40D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 1.00D+00 2.17D+00 2.05D-01 7.77D-01 7.68D-01 E= -4325.64430608585 Delta-E= -0.000116257017 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64430608585 IErMin= 6 ErrMin= 1.75D-04 ErrMax= 1.75D-04 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 1.99D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.999D-01-0.199D+00 0.586D-02 0.782D-01 0.370D+00 0.645D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.998D-01-0.199D+00 0.585D-02 0.781D-01 0.370D+00 0.645D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.52D-04 DE=-1.16D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 2.18D+00 2.06D-01 8.09D-01 9.30D-01 CP: 8.97D-01 E= -4325.64430910366 Delta-E= -0.000003017809 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64430910366 IErMin= 7 ErrMin= 2.97D-05 ErrMax= 2.97D-05 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-01-0.542D-01-0.124D-01 0.590D-02 0.125D+00 0.333D+00 Coeff-Com: 0.576D+00 Coeff: 0.273D-01-0.542D-01-0.124D-01 0.590D-02 0.125D+00 0.333D+00 Coeff: 0.576D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.31D-06 MaxDP=1.62D-04 DE=-3.02D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 4.21D-06 CP: 1.00D+00 2.18D+00 2.05D-01 8.15D-01 9.74D-01 CP: 1.02D+00 8.60D-01 E= -4325.64430946505 Delta-E= -0.000000361382 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64430946505 IErMin= 7 ErrMin= 2.97D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-02 0.793D-02-0.392D-02-0.105D-01-0.117D-01 0.313D-02 Coeff-Com: 0.177D+00 0.842D+00 Coeff: -0.394D-02 0.793D-02-0.392D-02-0.105D-01-0.117D-01 0.313D-02 Coeff: 0.177D+00 0.842D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.59D-06 MaxDP=8.29D-05 DE=-3.61D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 2.18D+00 2.08D-01 8.20D-01 1.00D+00 CP: 1.12D+00 1.09D+00 1.22D+00 E= -4325.64430966706 Delta-E= -0.000000202010 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64430966706 IErMin= 9 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.243D-01 0.143D-02-0.107D-01-0.615D-01-0.140D+00 Coeff-Com: -0.942D-01 0.656D+00 0.637D+00 Coeff: -0.122D-01 0.243D-01 0.143D-02-0.107D-01-0.615D-01-0.140D+00 Coeff: -0.942D-01 0.656D+00 0.637D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=6.64D-05 DE=-2.02D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 9.99D-07 CP: 1.00D+00 2.18D+00 2.09D-01 8.27D-01 1.02D+00 CP: 1.18D+00 1.23D+00 1.70D+00 8.74D-01 E= -4325.64430973294 Delta-E= -0.000000065880 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64430973294 IErMin= 9 ErrMin= 1.21D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.370D-02 0.161D-02 0.852D-03-0.181D-01-0.523D-01 Coeff-Com: -0.825D-01 0.695D-03 0.237D+00 0.911D+00 Coeff: -0.187D-02 0.370D-02 0.161D-02 0.852D-03-0.181D-01-0.523D-01 Coeff: -0.825D-01 0.695D-03 0.237D+00 0.911D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=3.82D-05 DE=-6.59D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 5.34D-07 CP: 1.00D+00 2.18D+00 2.08D-01 8.30D-01 1.03D+00 CP: 1.21D+00 1.31D+00 1.92D+00 1.19D+00 1.25D+00 E= -4325.64430976105 Delta-E= -0.000000028118 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64430976105 IErMin=11 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.850D-03-0.170D-02 0.483D-03 0.181D-02 0.141D-03-0.387D-02 Coeff-Com: -0.230D-01-0.869D-01 0.192D-01 0.434D+00 0.659D+00 Coeff: 0.850D-03-0.170D-02 0.483D-03 0.181D-02 0.141D-03-0.387D-02 Coeff: -0.230D-01-0.869D-01 0.192D-01 0.434D+00 0.659D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=1.02D-05 DE=-2.81D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 2.18D+00 2.08D-01 8.31D-01 1.03D+00 CP: 1.22D+00 1.33D+00 1.97D+00 1.26D+00 1.51D+00 CP: 1.05D+00 E= -4325.64430976273 Delta-E= -0.000000001681 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64430976273 IErMin=11 ErrMin= 2.05D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 4.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-03-0.157D-02-0.438D-03 0.202D-03 0.722D-02 0.206D-01 Coeff-Com: 0.248D-01-0.408D-01-0.927D-01-0.177D+00 0.255D+00 0.100D+01 Coeff: 0.787D-03-0.157D-02-0.438D-03 0.202D-03 0.722D-02 0.206D-01 Coeff: 0.248D-01-0.408D-01-0.927D-01-0.177D+00 0.255D+00 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.89D-07 MaxDP=9.55D-06 DE=-1.68D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 2.18D+00 2.08D-01 8.30D-01 1.03D+00 CP: 1.22D+00 1.33D+00 2.01D+00 1.33D+00 1.73D+00 CP: 1.46D+00 1.26D+00 E= -4325.64430976359 Delta-E= -0.000000000855 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64430976359 IErMin=13 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 3.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03-0.256D-03-0.197D-03-0.166D-03 0.222D-02 0.698D-02 Coeff-Com: 0.106D-01-0.930D-03-0.327D-01-0.112D+00-0.580D-03 0.341D+00 Coeff-Com: 0.786D+00 Coeff: 0.129D-03-0.256D-03-0.197D-03-0.166D-03 0.222D-02 0.698D-02 Coeff: 0.106D-01-0.930D-03-0.327D-01-0.112D+00-0.580D-03 0.341D+00 Coeff: 0.786D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=2.34D-06 DE=-8.55D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 4.31D-08 CP: 1.00D+00 2.18D+00 2.08D-01 8.30D-01 1.03D+00 CP: 1.22D+00 1.33D+00 2.01D+00 1.35D+00 1.78D+00 CP: 1.57D+00 1.47D+00 1.14D+00 E= -4325.64430976365 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64430976365 IErMin=14 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 5.99D-12 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.293D-03 0.185D-04-0.148D-03-0.936D-03-0.230D-02 Coeff-Com: -0.153D-02 0.117D-01 0.926D-02-0.107D-01-0.713D-01-0.987D-01 Coeff-Com: 0.396D+00 0.768D+00 Coeff: -0.147D-03 0.293D-03 0.185D-04-0.148D-03-0.936D-03-0.230D-02 Coeff: -0.153D-02 0.117D-01 0.926D-02-0.107D-01-0.713D-01-0.987D-01 Coeff: 0.396D+00 0.768D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=1.16D-06 DE=-6.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 2.18D+00 2.08D-01 8.30D-01 1.03D+00 CP: 1.22D+00 1.33D+00 2.01D+00 1.35D+00 1.81D+00 CP: 1.62D+00 1.57D+00 1.38D+00 9.13D-01 E= -4325.64430976366 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64430976366 IErMin=15 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 6.32D-13 BMatP= 5.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-04 0.193D-03 0.331D-04-0.632D-04-0.800D-03-0.211D-02 Coeff-Com: -0.208D-02 0.621D-02 0.918D-02 0.851D-02-0.344D-01-0.952D-01 Coeff-Com: 0.101D+00 0.398D+00 0.612D+00 Coeff: -0.968D-04 0.193D-03 0.331D-04-0.632D-04-0.800D-03-0.211D-02 Coeff: -0.208D-02 0.621D-02 0.918D-02 0.851D-02-0.344D-01-0.952D-01 Coeff: 0.101D+00 0.398D+00 0.612D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=2.83D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 7.60D-09 CP: 1.00D+00 2.18D+00 2.08D-01 8.30D-01 1.03D+00 CP: 1.22D+00 1.33D+00 2.01D+00 1.36D+00 1.81D+00 CP: 1.63D+00 1.59D+00 1.43D+00 1.04D+00 8.74D-01 E= -4325.64430976366 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4325.64430976366 IErMin=16 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 8.15D-14 BMatP= 6.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-04 0.332D-04 0.113D-04-0.588D-05-0.202D-03-0.553D-03 Coeff-Com: -0.606D-03 0.837D-03 0.252D-02 0.488D-02-0.316D-02-0.257D-01 Coeff-Com: -0.124D-01 0.467D-01 0.220D+00 0.767D+00 Coeff: -0.166D-04 0.332D-04 0.113D-04-0.588D-05-0.202D-03-0.553D-03 Coeff: -0.606D-03 0.837D-03 0.252D-02 0.488D-02-0.316D-02-0.257D-01 Coeff: -0.124D-01 0.467D-01 0.220D+00 0.767D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=1.44D-07 DE= 2.73D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64430976 A.U. after 16 cycles Convg = 0.8415D-08 -V/T = 2.0036 KE= 4.310139380627D+03 PE=-1.336903016727D+04 EE= 3.204657587908D+03 Leave Link 502 at Sat Feb 6 19:39:26 2010, MaxMem= 33554432 cpu: 46.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:39:26 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:39:27 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 19:39:37 2010, MaxMem= 33554432 cpu: 10.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.59666440D+00 5.92212677D-01 1.42693244D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000438721 -0.008272167 0.010873704 2 17 -0.000993551 0.004462603 -0.004847762 3 17 0.000584977 0.003587050 0.000698832 4 17 0.000787530 0.002612507 -0.000761950 5 6 -0.002245973 -0.003422627 -0.022570741 6 6 0.002625792 0.000119099 0.012443347 7 17 0.002249018 0.003318227 0.003124976 8 1 -0.001239878 -0.002147188 0.002457084 9 17 -0.000390621 -0.001276024 0.000546627 10 17 -0.001816015 0.001018519 -0.001964117 ------------------------------------------------------------------- Cartesian Forces: Max 0.022570741 RMS 0.005742298 Leave Link 716 at Sat Feb 6 19:39:37 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 0.010149782 RMS 0.002945819 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 = .29458D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.81D-03 DEPred=-2.12D-03 R= 8.54D-01 SS= 1.41D+00 RLast= 4.84D-01 DXNew= 2.4000D+00 1.4505D+00 Trust test= 8.54D-01 RLast= 4.84D-01 DXMaxT set to 1.45D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.01835 0.02561 0.03449 0.04394 Eigenvalues --- 0.05293 0.05834 0.06504 0.07489 0.09046 Eigenvalues --- 0.11206 0.11348 0.12286 0.13658 0.18290 Eigenvalues --- 0.19333 0.22782 0.25644 0.28226 0.29462 Eigenvalues --- 0.30038 0.32459 0.37681 0.456241000.00000 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=-1.94034939D-03 EMin= 3.50443141D-03 Quartic linear search produced a step of 0.03836. Iteration 1 RMS(Cart)= 0.02357423 RMS(Int)= 0.01502128 Iteration 2 RMS(Cart)= 0.01084685 RMS(Int)= 0.00265011 Iteration 3 RMS(Cart)= 0.00181449 RMS(Int)= 0.00242928 Iteration 4 RMS(Cart)= 0.00001016 RMS(Int)= 0.00242928 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00242928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41213 -0.00286 0.00102 -0.01094 -0.00992 4.40221 R2 4.30803 -0.00063 -0.00082 0.00822 0.00740 4.31543 R3 4.23719 0.00021 -0.00051 0.00123 0.00071 4.23790 R4 3.64451 -0.00363 0.00162 -0.02717 -0.02676 3.61775 R5 3.50641 -0.00149 0.00067 -0.02091 -0.02113 3.48528 R6 2.72383 -0.01015 0.00091 -0.02360 -0.01992 2.70391 R7 3.42745 0.00464 -0.00091 0.01240 0.01149 3.43894 R8 2.03268 0.00161 -0.00010 0.00179 0.00169 2.03437 R9 3.46377 -0.00100 -0.00053 -0.00685 -0.00738 3.45640 R10 3.49611 0.00274 -0.00152 0.00024 -0.00128 3.49483 A1 1.51541 0.00685 0.00063 0.02378 0.02576 1.54117 A2 1.52236 0.00210 -0.00009 0.00752 0.00333 1.52569 A3 3.01769 0.00543 0.00396 0.05345 0.05062 3.06831 A4 2.45989 -0.00188 -0.00436 -0.05598 -0.05042 2.40947 A5 1.52288 -0.00234 0.00079 0.00604 0.00888 1.53176 A6 1.79903 -0.00355 0.00133 0.00993 0.01150 1.81053 A7 1.67045 -0.00395 0.00020 -0.00837 -0.01176 1.65870 A8 1.77130 -0.00446 0.00221 0.00497 0.00620 1.77750 A9 2.16292 0.00182 -0.00142 0.01181 0.01081 2.17373 A10 1.95970 -0.00224 0.00054 -0.00838 -0.00815 1.95155 A11 2.11778 0.00037 -0.00043 -0.00158 -0.00032 2.11746 A12 2.04241 -0.00025 -0.00056 0.00704 0.00488 2.04729 A13 1.93123 -0.00063 0.00133 -0.00663 -0.00534 1.92589 A14 2.10503 0.00024 -0.00167 -0.00282 -0.00449 2.10054 A15 1.98836 -0.00093 -0.00089 0.00192 0.00152 1.98987 A16 2.12126 -0.00149 0.00010 -0.00178 -0.00506 2.11620 A17 2.05003 0.00159 0.00002 0.00884 0.01269 2.06272 A18 1.89786 0.00004 0.00141 -0.00372 -0.00253 1.89534 D1 1.78969 0.00075 0.01161 0.21015 0.22244 2.01213 D2 -0.60674 0.00268 0.01031 0.21836 0.22939 -0.37735 D3 2.37516 0.00063 -0.00070 -0.00550 -0.00568 2.36948 D4 -0.02127 0.00255 -0.00200 0.00270 0.00127 -0.02000 D5 -0.20260 -0.00311 0.00335 0.01898 0.02263 -0.17997 D6 -2.59902 -0.00119 0.00206 0.02719 0.02958 -2.56945 D7 -1.23392 0.00345 0.00113 0.02023 0.02525 -1.20867 D8 1.07221 0.00268 0.00037 0.01332 0.01791 1.09012 D9 -3.00205 -0.00237 0.00016 -0.00511 -0.00575 -3.00780 D10 -0.69592 -0.00314 -0.00060 -0.01202 -0.01309 -0.70901 D11 0.50977 0.00038 0.00242 0.01538 0.01750 0.52727 D12 2.81590 -0.00039 0.00166 0.00846 0.01016 2.82606 D13 0.02397 0.00207 0.00007 0.01914 0.01914 0.04310 D14 -2.38546 0.00178 -0.00264 0.01546 0.01223 -2.37323 D15 2.48005 0.00102 0.00112 0.01498 0.01600 2.49605 D16 0.07062 0.00073 -0.00159 0.01131 0.00910 0.07972 Item Value Threshold Converged? Maximum Force 0.010150 0.000450 NO RMS Force 0.002946 0.000300 NO Maximum Displacement 0.152397 0.001800 NO RMS Displacement 0.035944 0.001200 NO Predicted change in Energy=-1.176168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:37 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.999932 0.367619 0.000105 2 17 0 -1.133120 -1.836082 -0.743369 3 17 0 -3.133276 0.159314 0.787763 4 17 0 1.174977 -0.005581 0.399796 5 6 0 -0.995856 2.149876 0.699092 6 6 0 -0.965643 2.061495 -0.728701 7 17 0 0.381313 2.889927 1.630453 8 1 0 -1.936372 2.401609 1.158441 9 17 0 0.487909 2.627436 -1.683847 10 17 0 -2.496809 2.509370 -1.664204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.329548 0.000000 3 Cl 2.283628 3.213503 0.000000 4 Cl 2.242601 3.159886 4.328829 0.000000 5 C 1.914430 4.241156 2.922117 3.073775 0.000000 6 C 1.844329 3.901202 3.258311 3.182541 1.430845 7 Cl 3.305740 5.501246 4.529759 3.244748 1.819809 8 H 2.521067 4.713823 2.568632 4.006320 1.076542 9 Cl 3.186869 4.840995 5.031249 3.427303 2.847459 10 Cl 3.098009 4.646562 3.455430 4.905822 2.822635 6 7 8 9 10 6 C 0.000000 7 Cl 2.840106 0.000000 8 H 2.149256 2.415143 0.000000 9 Cl 1.829046 3.326387 3.742558 0.000000 10 Cl 1.849385 4.391262 2.879762 2.987118 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6027429 0.4789424 0.4006618 Leave Link 202 at Sat Feb 6 19:39:37 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1530.9838413416 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 19:39:37 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 122 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:38 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 19:39:38 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= -4325.83111336959 Leave Link 401 at Sat Feb 6 19:39:39 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64479808567 DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64479808567 IErMin= 1 ErrMin= 2.47D-03 ErrMax= 2.47D-03 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 1.93D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 GapD= 0.094 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.58D-04 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.32D-04 CP: 1.00D+00 E= -4325.64515937171 Delta-E= -0.000361286040 Rises=F Damp=T DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64515937171 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 1.93D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.576D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.567D+00 0.157D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.65D-04 MaxDP=1.29D-02 DE=-3.61D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.55D-04 CP: 9.99D-01 1.48D+00 E= -4325.64056630883 Delta-E= 0.004593062878 Rises=F Damp=F DIIS: error= 1.52D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64515937171 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.52D-02 EMaxC= 1.00D-01 BMatC= 9.63D-03 BMatP= 5.65D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.942D+00 0.577D-01 Coeff: 0.000D+00 0.942D+00 0.577D-01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=1.08D-02 DE= 4.59D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.37D-05 CP: 1.00D+00 1.87D+00 3.26D-01 E= -4325.64554432646 Delta-E= -0.004978017633 Rises=F Damp=F DIIS: error= 2.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64554432646 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 2.42D-03 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 5.65D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: -0.114D+00 0.218D+00-0.142D+00 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D+00 0.212D+00-0.138D+00 0.104D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=2.95D-03 DE=-4.98D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 2.06D+00 1.92D-01 1.34D+00 E= -4325.64567804279 Delta-E= -0.000133716328 Rises=F Damp=F DIIS: error= 3.71D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64567804279 IErMin= 5 ErrMin= 3.71D-04 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: -0.273D-01 0.494D-01-0.403D-01 0.381D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.439D-01 0.956D+00 Coeff: -0.272D-01 0.493D-01-0.401D-01 0.380D+00 0.638D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=5.32D-04 DE=-1.34D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 2.06D+00 2.13D-01 1.41D+00 9.73D-01 E= -4325.64568180413 Delta-E= -0.000003761338 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64568180413 IErMin= 6 ErrMin= 3.17D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 6.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-01-0.253D-01 0.256D-01-0.111D+00 0.404D+00 0.694D+00 Coeff: 0.128D-01-0.253D-01 0.256D-01-0.111D+00 0.404D+00 0.694D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.12D-04 DE=-3.76D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.05D-06 CP: 1.00D+00 2.07D+00 2.16D-01 1.46D+00 1.21D+00 CP: 8.91D-01 E= -4325.64568250394 Delta-E= -0.000000699815 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64568250394 IErMin= 7 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-02-0.122D-01 0.158D-01-0.824D-01 0.118D+00 0.281D+00 Coeff-Com: 0.674D+00 Coeff: 0.641D-02-0.122D-01 0.158D-01-0.824D-01 0.118D+00 0.281D+00 Coeff: 0.674D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=5.22D-05 DE=-7.00D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 2.07D+00 2.17D-01 1.48D+00 1.28D+00 CP: 9.95D-01 1.07D+00 E= -4325.64568257215 Delta-E= -0.000000068210 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64568257215 IErMin= 8 ErrMin= 5.52D-06 ErrMax= 5.52D-06 EMaxC= 1.00D-01 BMatC= 6.24D-09 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-03 0.108D-02-0.347D-03-0.419D-02-0.644D-01-0.785D-01 Coeff-Com: 0.325D+00 0.822D+00 Coeff: -0.453D-03 0.108D-02-0.347D-03-0.419D-02-0.644D-01-0.785D-01 Coeff: 0.325D+00 0.822D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=3.72D-05 DE=-6.82D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 8.32D-07 CP: 1.00D+00 2.07D+00 2.18D-01 1.49D+00 1.32D+00 CP: 1.06D+00 1.37D+00 1.16D+00 E= -4325.64568259516 Delta-E= -0.000000023006 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64568259516 IErMin= 9 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 6.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-03 0.198D-02-0.308D-02 0.124D-01-0.545D-01-0.898D-01 Coeff-Com: 0.505D-01 0.401D+00 0.682D+00 Coeff: -0.993D-03 0.198D-02-0.308D-02 0.124D-01-0.545D-01-0.898D-01 Coeff: 0.505D-01 0.401D+00 0.682D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.44D-05 DE=-2.30D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 1.00D+00 2.07D+00 2.18D-01 1.49D+00 1.33D+00 CP: 1.08D+00 1.49D+00 1.36D+00 1.11D+00 E= -4325.64568259936 Delta-E= -0.000000004201 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64568259936 IErMin=10 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-03 0.627D-03-0.117D-02 0.610D-02-0.958D-02-0.206D-01 Coeff-Com: -0.377D-01 0.121D-02 0.271D+00 0.791D+00 Coeff: -0.330D-03 0.627D-03-0.117D-02 0.610D-02-0.958D-02-0.206D-01 Coeff: -0.377D-01 0.121D-02 0.271D+00 0.791D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=9.42D-06 DE=-4.20D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 2.07D+00 2.18D-01 1.49D+00 1.33D+00 CP: 1.09D+00 1.53D+00 1.47D+00 1.33D+00 1.28D+00 E= -4325.64568260047 Delta-E= -0.000000001108 Rises=F Damp=F DIIS: error= 9.78D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64568260047 IErMin=11 ErrMin= 9.78D-07 ErrMax= 9.78D-07 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-04-0.200D-03 0.140D-03-0.238D-04 0.762D-02 0.959D-02 Coeff-Com: -0.270D-01-0.884D-01-0.307D-01 0.327D+00 0.802D+00 Coeff: 0.940D-04-0.200D-03 0.140D-03-0.238D-04 0.762D-02 0.959D-02 Coeff: -0.270D-01-0.884D-01-0.307D-01 0.327D+00 0.802D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=6.38D-06 DE=-1.11D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 8.48D-08 CP: 1.00D+00 2.07D+00 2.18D-01 1.49D+00 1.33D+00 CP: 1.09D+00 1.56D+00 1.52D+00 1.47D+00 1.62D+00 CP: 1.37D+00 E= -4325.64568260080 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 5.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64568260080 IErMin=12 ErrMin= 5.36D-07 ErrMax= 5.36D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 5.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.356D-03 0.372D-03-0.177D-02 0.641D-02 0.976D-02 Coeff-Com: -0.745D-03-0.403D-01-0.837D-01-0.763D-01 0.340D+00 0.846D+00 Coeff: 0.181D-03-0.356D-03 0.372D-03-0.177D-02 0.641D-02 0.976D-02 Coeff: -0.745D-03-0.403D-01-0.837D-01-0.763D-01 0.340D+00 0.846D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=4.30D-06 DE=-3.29D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 2.07D+00 2.18D-01 1.49D+00 1.33D+00 CP: 1.09D+00 1.57D+00 1.54D+00 1.54D+00 1.86D+00 CP: 1.83D+00 1.31D+00 E= -4325.64568260093 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64568260093 IErMin=13 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 5.82D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-04-0.152D-03 0.108D-03-0.795D-03 0.138D-03 0.844D-03 Coeff-Com: 0.107D-01 0.140D-01-0.293D-01-0.169D+00-0.141D+00 0.482D+00 Coeff-Com: 0.832D+00 Coeff: 0.788D-04-0.152D-03 0.108D-03-0.795D-03 0.138D-03 0.844D-03 Coeff: 0.107D-01 0.140D-01-0.293D-01-0.169D+00-0.141D+00 0.482D+00 Coeff: 0.832D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.86D-06 DE=-1.36D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 2.07D+00 2.18D-01 1.49D+00 1.33D+00 CP: 1.09D+00 1.57D+00 1.55D+00 1.59D+00 2.00D+00 CP: 2.14D+00 1.81D+00 1.13D+00 E= -4325.64568260094 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64568260094 IErMin=14 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 5.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-04 0.579D-04-0.725D-04 0.341D-03-0.175D-02-0.221D-02 Coeff-Com: 0.211D-02 0.116D-01 0.170D-01-0.750D-02-0.115D+00-0.117D+00 Coeff-Com: 0.193D+00 0.102D+01 Coeff: -0.292D-04 0.579D-04-0.725D-04 0.341D-03-0.175D-02-0.221D-02 Coeff: 0.211D-02 0.116D-01 0.170D-01-0.750D-02-0.115D+00-0.117D+00 Coeff: 0.193D+00 0.102D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=1.10D-06 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 7.38D-09 CP: 1.00D+00 2.07D+00 2.18D-01 1.49D+00 1.33D+00 CP: 1.09D+00 1.57D+00 1.56D+00 1.60D+00 2.05D+00 CP: 2.27D+00 2.04D+00 1.42D+00 1.21D+00 E= -4325.64568260095 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.10D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64568260095 IErMin=15 ErrMin= 7.10D-08 ErrMax= 7.10D-08 EMaxC= 1.00D-01 BMatC= 2.78D-13 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-04 0.280D-04-0.313D-04 0.147D-03-0.555D-03-0.685D-03 Coeff-Com: 0.107D-03 0.301D-02 0.695D-02 0.682D-02-0.277D-01-0.697D-01 Coeff-Com: 0.162D-01 0.324D+00 0.741D+00 Coeff: -0.142D-04 0.280D-04-0.313D-04 0.147D-03-0.555D-03-0.685D-03 Coeff: 0.107D-03 0.301D-02 0.695D-02 0.682D-02-0.277D-01-0.697D-01 Coeff: 0.162D-01 0.324D+00 0.741D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=1.08D-07 DE=-1.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64568260 A.U. after 15 cycles Convg = 0.8407D-08 -V/T = 2.0036 KE= 4.310167219120D+03 PE=-1.337377797403D+04 EE= 3.206981230973D+03 Leave Link 502 at Sat Feb 6 19:40:24 2010, MaxMem= 33554432 cpu: 44.4 (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 19:40:24 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 19:40:24 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 19:40:33 2010, MaxMem= 33554432 cpu: 9.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.60909500D+00 5.71927211D-01 1.39710712D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001870300 -0.013028560 0.011052163 2 17 -0.002141590 0.004200879 -0.004529995 3 17 0.001855630 0.002994316 -0.000271824 4 17 0.000701460 0.001757467 -0.000943167 5 6 -0.003950797 0.000575279 -0.013451344 6 6 0.003012786 0.002113089 0.005675456 7 17 0.000863037 0.002867034 0.002431384 8 1 -0.000712022 -0.001451464 0.002064151 9 17 0.000905811 -0.000884953 -0.000742085 10 17 -0.002404615 0.000856913 -0.001284740 ------------------------------------------------------------------- Cartesian Forces: Max 0.013451344 RMS 0.004581860 Leave Link 716 at Sat Feb 6 19:40:33 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 0.004421056 RMS 0.001859701 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 = .18597D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.37D-03 DEPred=-1.18D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.4395D+00 1.0150D+00 Trust test= 1.17D+00 RLast= 3.38D-01 DXMaxT set to 1.45D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.01816 0.02764 0.03382 0.04304 Eigenvalues --- 0.04880 0.05322 0.07052 0.07939 0.09106 Eigenvalues --- 0.10547 0.11337 0.11873 0.13224 0.18413 Eigenvalues --- 0.19023 0.21329 0.25852 0.26928 0.29014 Eigenvalues --- 0.29826 0.31764 0.37129 0.431651000.00000 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=-1.23003777D-03 EMin= 3.40207666D-03 Quartic linear search produced a step of 0.62476. Iteration 1 RMS(Cart)= 0.01659914 RMS(Int)= 0.00932579 Iteration 2 RMS(Cart)= 0.00729298 RMS(Int)= 0.00218808 Iteration 3 RMS(Cart)= 0.00045259 RMS(Int)= 0.00211473 Iteration 4 RMS(Cart)= 0.00000456 RMS(Int)= 0.00211472 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00211472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40221 -0.00241 -0.00620 -0.03172 -0.03792 4.36429 R2 4.31543 -0.00210 0.00462 -0.01755 -0.01292 4.30251 R3 4.23790 0.00022 0.00045 0.00619 0.00664 4.24454 R4 3.61775 0.00056 -0.01672 0.02213 0.00433 3.62207 R5 3.48528 0.00092 -0.01320 0.03586 0.02163 3.50691 R6 2.70391 -0.00320 -0.01245 -0.01082 -0.02046 2.68345 R7 3.43894 0.00306 0.00718 0.01483 0.02201 3.46095 R8 2.03437 0.00116 0.00106 0.00294 0.00400 2.03837 R9 3.45640 0.00083 -0.00461 0.00176 -0.00285 3.45354 R10 3.49483 0.00285 -0.00080 0.01024 0.00944 3.50427 A1 1.54117 0.00442 0.01609 0.01410 0.03035 1.57153 A2 1.52569 0.00130 0.00208 0.00743 0.00543 1.53111 A3 3.06831 0.00133 0.03162 -0.00012 0.02571 3.09402 A4 2.40947 0.00027 -0.03150 0.00730 -0.01473 2.39474 A5 1.53176 -0.00317 0.00555 -0.01503 -0.00847 1.52329 A6 1.81053 -0.00316 0.00718 -0.02364 -0.01665 1.79387 A7 1.65870 -0.00189 -0.00735 -0.00260 -0.01319 1.64551 A8 1.77750 -0.00342 0.00387 -0.02690 -0.02397 1.75354 A9 2.17373 0.00232 0.00675 0.02393 0.03096 2.20469 A10 1.95155 -0.00166 -0.00509 -0.02670 -0.03204 1.91951 A11 2.11746 0.00022 -0.00020 0.00831 0.00892 2.12638 A12 2.04729 0.00052 0.00305 0.01233 0.01441 2.06171 A13 1.92589 -0.00118 -0.00334 -0.01609 -0.01940 1.90649 A14 2.10054 0.00048 -0.00281 -0.00068 -0.00334 2.09719 A15 1.98987 -0.00154 0.00095 -0.00470 -0.00345 1.98642 A16 2.11620 0.00047 -0.00316 0.01221 0.00657 2.12277 A17 2.06272 -0.00058 0.00793 -0.00546 0.00536 2.06808 A18 1.89534 0.00044 -0.00158 -0.00203 -0.00384 1.89150 D1 2.01213 0.00036 0.13897 0.03557 0.17484 2.18697 D2 -0.37735 0.00179 0.14331 0.07117 0.21490 -0.16245 D3 2.36948 0.00058 -0.00355 0.00407 0.00078 2.37027 D4 -0.02000 0.00201 0.00079 0.03966 0.04084 0.02085 D5 -0.17997 -0.00294 0.01414 -0.04467 -0.03042 -0.21039 D6 -2.56945 -0.00151 0.01848 -0.00907 0.00964 -2.55980 D7 -1.20867 0.00214 0.01578 0.01035 0.02882 -1.17985 D8 1.09012 0.00157 0.01119 0.00077 0.01496 1.10508 D9 -3.00780 -0.00120 -0.00359 0.01270 0.00844 -2.99936 D10 -0.70901 -0.00177 -0.00818 0.00312 -0.00542 -0.71442 D11 0.52727 0.00028 0.01093 -0.00652 0.00437 0.53165 D12 2.82606 -0.00029 0.00635 -0.01610 -0.00948 2.81658 D13 0.04310 0.00223 0.01196 0.03290 0.04493 0.08803 D14 -2.37323 0.00158 0.00764 0.02681 0.03406 -2.33916 D15 2.49605 0.00112 0.01000 0.03406 0.04403 2.54008 D16 0.07972 0.00046 0.00568 0.02797 0.03316 0.11288 Item Value Threshold Converged? Maximum Force 0.004421 0.000450 NO RMS Force 0.001860 0.000300 NO Maximum Displacement 0.070490 0.001800 NO RMS Displacement 0.024019 0.001200 NO Predicted change in Energy=-9.339398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:33 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 -1.008859 0.351356 0.011560 2 17 0 -1.126981 -1.822706 -0.758644 3 17 0 -3.144164 0.194782 0.785983 4 17 0 1.179410 0.006417 0.382407 5 6 0 -0.989299 2.141939 0.695109 6 6 0 -0.962095 2.055352 -0.722006 7 17 0 0.368165 2.927127 1.641160 8 1 0 -1.930396 2.364307 1.173011 9 17 0 0.490857 2.599748 -1.687643 10 17 0 -2.493448 2.506660 -1.665409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309483 0.000000 3 Cl 2.276789 3.244249 0.000000 4 Cl 2.246115 3.157076 4.346452 0.000000 5 C 1.916718 4.225016 2.905705 3.059662 0.000000 6 C 1.855776 3.881734 3.239934 3.162895 1.420019 7 Cl 3.344606 5.527696 4.531389 3.282243 1.831458 8 H 2.500034 4.680581 2.515922 3.981908 1.078657 9 Cl 3.192445 4.799848 5.011593 3.388891 2.842175 10 Cl 3.108305 4.629564 3.431841 4.892305 2.822682 6 7 8 9 10 6 C 0.000000 7 Cl 2.848532 0.000000 8 H 2.150383 2.412325 0.000000 9 Cl 1.827537 3.347112 3.755161 0.000000 10 Cl 1.854381 4.393065 2.897226 2.985839 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6000326 0.4784155 0.4024552 Leave Link 202 at Sat Feb 6 19:40:33 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1530.7893832200 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 19:40:34 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:34 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 19:40:34 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= -4325.82975743170 Leave Link 401 at Sat Feb 6 19:40:36 2010, MaxMem= 33554432 cpu: 2.0 (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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64572886626 DIIS: error= 3.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64572886626 IErMin= 1 ErrMin= 3.09D-03 ErrMax= 3.09D-03 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.096 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.01D-04 MaxDP=8.10D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.12D-04 CP: 1.00D+00 E= -4325.64616416689 Delta-E= -0.000435300630 Rises=F Damp=T DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64616416689 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 4.08D-04 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: -0.946D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.931D+00 0.193D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.72D-04 MaxDP=4.17D-03 DE=-4.35D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-04 CP: 1.00D+00 1.97D+00 E= -4325.64630938357 Delta-E= -0.000145216673 Rises=F Damp=F DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.64630938357 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 3.07D-03 EMaxC= 1.00D-01 BMatC= 4.94D-04 BMatP= 4.08D-04 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 Coeff-Com: -0.790D+00 0.158D+01 0.209D+00 Coeff-En: 0.000D+00 0.252D+00 0.748D+00 Coeff: -0.121D+00 0.455D+00 0.666D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.15D-04 MaxDP=1.09D-02 DE=-1.45D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.65D-04 CP: 1.00D+00 2.19D+00 -1.07D+00 E= -4325.64274630723 Delta-E= 0.003563076334 Rises=F Damp=F DIIS: error= 1.27D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4325.64630938357 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 1.27D-02 EMaxC= 1.00D-01 BMatC= 7.04D-03 BMatP= 4.08D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.830D+00 0.170D+00 Coeff: 0.000D+00 0.000D+00 0.830D+00 0.170D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.75D-04 MaxDP=7.28D-03 DE= 3.56D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.45D-05 CP: 1.00D+00 2.19D+00 -2.83D-01 1.58D-01 E= -4325.64631029524 Delta-E= -0.003563988007 Rises=F Damp=F DIIS: error= 2.54D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64631029524 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 2.54D-03 EMaxC= 1.00D-01 BMatC= 4.20D-04 BMatP= 4.08D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: -0.174D+00 0.341D+00 0.498D+00 0.577D-01 0.277D+00 Coeff-En: 0.000D+00 0.000D+00 0.500D+00 0.000D+00 0.500D+00 Coeff: -0.169D+00 0.332D+00 0.498D+00 0.562D-01 0.283D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=3.07D-03 DE=-3.56D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 2.09D+00 3.87D-01 1.17D-01 4.20D-01 E= -4325.64665919400 Delta-E= -0.000348898760 Rises=F Damp=F DIIS: error= 5.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64665919400 IErMin= 6 ErrMin= 5.22D-05 ErrMax= 5.22D-05 EMaxC= 1.00D-01 BMatC= 4.18D-07 BMatP= 4.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-01-0.104D+00 0.177D+00 0.823D-02 0.169D+00 0.698D+00 Coeff: 0.521D-01-0.104D+00 0.177D+00 0.823D-02 0.169D+00 0.698D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.57D-04 DE=-3.49D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.78D-06 CP: 1.00D+00 2.10D+00 4.00D-01 1.18D-01 5.20D-01 CP: 9.44D-01 E= -4325.64665993669 Delta-E= -0.000000742687 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64665993669 IErMin= 7 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 5.42D-08 BMatP= 4.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-01-0.873D-01 0.276D-01-0.173D-02 0.485D-01 0.337D+00 Coeff-Com: 0.632D+00 Coeff: 0.439D-01-0.873D-01 0.276D-01-0.173D-02 0.485D-01 0.337D+00 Coeff: 0.632D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=7.89D-05 DE=-7.43D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 2.10D+00 4.03D-01 1.21D-01 5.50D-01 CP: 1.09D+00 1.08D+00 E= -4325.64666009915 Delta-E= -0.000000162465 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64666009915 IErMin= 8 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 5.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.756D-02-0.567D-01-0.337D-02-0.462D-01-0.131D+00 Coeff-Com: 0.238D+00 0.996D+00 Coeff: -0.364D-02 0.756D-02-0.567D-01-0.337D-02-0.462D-01-0.131D+00 Coeff: 0.238D+00 0.996D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=9.82D-05 DE=-1.62D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 2.10D+00 4.06D-01 1.24D-01 5.80D-01 CP: 1.23D+00 1.49D+00 1.33D+00 E= -4325.64666018920 Delta-E= -0.000000090054 Rises=F Damp=F DIIS: error= 6.59D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64666018920 IErMin= 9 ErrMin= 6.59D-06 ErrMax= 6.59D-06 EMaxC= 1.00D-01 BMatC= 3.67D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.200D-01-0.194D-01-0.121D-02-0.204D-01-0.103D+00 Coeff-Com: -0.111D+00 0.208D+00 0.104D+01 Coeff: -0.100D-01 0.200D-01-0.194D-01-0.121D-02-0.204D-01-0.103D+00 Coeff: -0.111D+00 0.208D+00 0.104D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=5.45D-05 DE=-9.01D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.74D-07 CP: 1.00D+00 2.10D+00 4.08D-01 1.24D-01 5.94D-01 CP: 1.31D+00 1.71D+00 1.74D+00 1.36D+00 E= -4325.64666020977 Delta-E= -0.000000020561 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64666020977 IErMin=10 ErrMin= 2.97D-06 ErrMax= 2.97D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 3.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-02 0.970D-02-0.680D-03 0.109D-03-0.331D-02-0.368D-01 Coeff-Com: -0.106D+00-0.656D-01 0.581D+00 0.626D+00 Coeff: -0.490D-02 0.970D-02-0.680D-03 0.109D-03-0.331D-02-0.368D-01 Coeff: -0.106D+00-0.656D-01 0.581D+00 0.626D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=1.64D-05 DE=-2.06D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 1.00D+00 2.10D+00 4.08D-01 1.24D-01 5.97D-01 CP: 1.33D+00 1.78D+00 1.86D+00 1.58D+00 9.79D-01 E= -4325.64666021235 Delta-E= -0.000000002579 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64666021235 IErMin=11 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.546D-03 0.351D-02 0.452D-03 0.256D-02 0.643D-02 Coeff-Com: -0.113D-01-0.628D-01-0.706D-03 0.228D+00 0.834D+00 Coeff: 0.265D-03-0.546D-03 0.351D-02 0.452D-03 0.256D-02 0.643D-02 Coeff: -0.113D-01-0.628D-01-0.706D-03 0.228D+00 0.834D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=4.92D-06 DE=-2.58D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 8.89D-08 CP: 1.00D+00 2.10D+00 4.08D-01 1.24D-01 5.98D-01 CP: 1.33D+00 1.79D+00 1.89D+00 1.68D+00 1.16D+00 CP: 1.12D+00 E= -4325.64666021266 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 9.98D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64666021266 IErMin=12 ErrMin= 9.98D-07 ErrMax= 9.98D-07 EMaxC= 1.00D-01 BMatC= 6.44D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-03-0.175D-02 0.198D-02 0.148D-03 0.193D-02 0.911D-02 Coeff-Com: 0.933D-02-0.228D-01-0.859D-01 0.190D-01 0.410D+00 0.658D+00 Coeff: 0.879D-03-0.175D-02 0.198D-02 0.148D-03 0.193D-02 0.911D-02 Coeff: 0.933D-02-0.228D-01-0.859D-01 0.190D-01 0.410D+00 0.658D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.45D-06 DE=-3.17D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 2.10D+00 4.08D-01 1.24D-01 5.98D-01 CP: 1.33D+00 1.80D+00 1.90D+00 1.70D+00 1.24D+00 CP: 1.24D+00 1.01D+00 E= -4325.64666021275 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64666021275 IErMin=13 ErrMin= 4.75D-07 ErrMax= 4.75D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 6.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.597D-03 0.181D-03-0.576D-04 0.372D-03 0.274D-02 Coeff-Com: 0.593D-02 0.292D-02-0.390D-01-0.371D-01 0.296D-01 0.321D+00 Coeff-Com: 0.714D+00 Coeff: 0.301D-03-0.597D-03 0.181D-03-0.576D-04 0.372D-03 0.274D-02 Coeff: 0.593D-02 0.292D-02-0.390D-01-0.371D-01 0.296D-01 0.321D+00 Coeff: 0.714D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=6.74D-07 DE=-8.91D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 2.10D+00 4.08D-01 1.24D-01 5.98D-01 CP: 1.33D+00 1.80D+00 1.91D+00 1.72D+00 1.26D+00 CP: 1.32D+00 1.20D+00 9.79D-01 E= -4325.64666021275 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64666021275 IErMin=14 ErrMin= 5.77D-08 ErrMax= 5.77D-08 EMaxC= 1.00D-01 BMatC= 6.94D-13 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-04 0.491D-04-0.250D-03-0.448D-04-0.161D-03-0.319D-03 Coeff-Com: 0.737D-03 0.538D-02-0.189D-02-0.200D-01-0.606D-01 0.112D-01 Coeff-Com: 0.297D+00 0.769D+00 Coeff: -0.241D-04 0.491D-04-0.250D-03-0.448D-04-0.161D-03-0.319D-03 Coeff: 0.737D-03 0.538D-02-0.189D-02-0.200D-01-0.606D-01 0.112D-01 Coeff: 0.297D+00 0.769D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=3.73D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 8.45D-09 CP: 1.00D+00 2.10D+00 4.08D-01 1.24D-01 5.98D-01 CP: 1.33D+00 1.80D+00 1.91D+00 1.72D+00 1.28D+00 CP: 1.35D+00 1.29D+00 1.15D+00 1.16D+00 E= -4325.64666021276 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64666021276 IErMin=15 ErrMin= 2.94D-08 ErrMax= 2.94D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 6.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-04 0.144D-03-0.132D-03-0.189D-05-0.142D-03-0.738D-03 Coeff-Com: -0.999D-03 0.146D-02 0.726D-02 0.853D-03-0.250D-01-0.602D-01 Coeff-Com: -0.213D-01 0.286D+00 0.813D+00 Coeff: -0.724D-04 0.144D-03-0.132D-03-0.189D-05-0.142D-03-0.738D-03 Coeff: -0.999D-03 0.146D-02 0.726D-02 0.853D-03-0.250D-01-0.602D-01 Coeff: -0.213D-01 0.286D+00 0.813D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.97D-07 DE=-6.37D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 3.70D-09 CP: 1.00D+00 2.10D+00 4.08D-01 1.24D-01 5.98D-01 CP: 1.33D+00 1.80D+00 1.91D+00 1.72D+00 1.28D+00 CP: 1.36D+00 1.32D+00 1.22D+00 1.44D+00 1.21D+00 E= -4325.64666021277 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.64666021277 IErMin=16 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 5.14D-14 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-05 0.135D-04 0.345D-04 0.819D-05 0.118D-04-0.799D-04 Coeff-Com: -0.409D-03-0.927D-03 0.202D-02 0.477D-02 0.933D-02-0.189D-01 Coeff-Com: -0.721D-01-0.127D+00 0.177D+00 0.103D+01 Coeff: -0.691D-05 0.135D-04 0.345D-04 0.819D-05 0.118D-04-0.799D-04 Coeff: -0.409D-03-0.927D-03 0.202D-02 0.477D-02 0.933D-02-0.189D-01 Coeff: -0.721D-01-0.127D+00 0.177D+00 0.103D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.42D-09 MaxDP=1.46D-07 DE=-9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64666021 A.U. after 16 cycles Convg = 0.8422D-08 -V/T = 2.0036 KE= 4.310172725362D+03 PE=-1.337340140809D+04 EE= 3.206792639297D+03 Leave Link 502 at Sat Feb 6 19:41:25 2010, MaxMem= 33554432 cpu: 48.4 (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 19:41:25 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 19:41:25 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 19:41:34 2010, MaxMem= 33554432 cpu: 9.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.60923558D+00 5.06492292D-01 1.52569204D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.006417082 -0.006043639 0.008198287 2 17 -0.003377473 0.001888165 -0.004377893 3 17 0.000933136 0.000409968 0.000288369 4 17 -0.000150484 0.001224393 0.000207458 5 6 -0.004235328 0.003182198 -0.003633923 6 6 0.001188965 -0.000769765 0.000686898 7 17 -0.000298656 -0.000273401 -0.000321623 8 1 0.000234253 -0.000034919 -0.000186752 9 17 0.000717826 -0.000268178 -0.000260206 10 17 -0.001429321 0.000685177 -0.000600615 ------------------------------------------------------------------- Cartesian Forces: Max 0.008198287 RMS 0.002765115 Leave Link 716 at Sat Feb 6 19:41:34 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 0.001703363 RMS 0.000688007 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 = .68801D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -9.78D-04 DEPred=-9.34D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.4395D+00 9.2835D-01 Trust test= 1.05D+00 RLast= 3.09D-01 DXMaxT set to 1.45D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.01875 0.03060 0.03195 0.04424 Eigenvalues --- 0.04825 0.05395 0.07024 0.08178 0.09394 Eigenvalues --- 0.10371 0.11341 0.11712 0.13396 0.18259 Eigenvalues --- 0.19673 0.21140 0.26121 0.27051 0.28823 Eigenvalues --- 0.29934 0.31425 0.37220 0.430261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96775754D-04 EMin= 2.79746557D-03 Quartic linear search produced a step of 0.17366. Iteration 1 RMS(Cart)= 0.01732741 RMS(Int)= 0.00089965 Iteration 2 RMS(Cart)= 0.00093914 RMS(Int)= 0.00029168 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00029167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36429 -0.00015 -0.00658 -0.00341 -0.01000 4.35429 R2 4.30251 -0.00081 -0.00224 -0.00181 -0.00405 4.29846 R3 4.24454 -0.00030 0.00115 -0.00233 -0.00117 4.24337 R4 3.62207 0.00083 0.00075 0.03264 0.03325 3.65532 R5 3.50691 -0.00037 0.00376 -0.01332 -0.00966 3.49725 R6 2.68345 0.00062 -0.00355 -0.00466 -0.00790 2.67555 R7 3.46095 -0.00050 0.00382 0.00140 0.00522 3.46618 R8 2.03837 -0.00030 0.00069 -0.00175 -0.00106 2.03731 R9 3.45354 0.00063 -0.00050 0.00091 0.00042 3.45396 R10 3.50427 0.00166 0.00164 0.00731 0.00895 3.51323 A1 1.57153 0.00032 0.00527 0.00463 0.00997 1.58150 A2 1.53111 0.00170 0.00094 0.01959 0.02008 1.55119 A3 3.09402 -0.00069 0.00447 -0.00125 0.00200 3.09602 A4 2.39474 0.00021 -0.00256 -0.00228 -0.00378 2.39096 A5 1.52329 -0.00101 -0.00147 -0.00752 -0.00874 1.51455 A6 1.79387 -0.00012 -0.00289 0.00707 0.00406 1.79793 A7 1.64551 -0.00116 -0.00229 -0.01362 -0.01628 1.62923 A8 1.75354 -0.00146 -0.00416 -0.00150 -0.00584 1.74770 A9 2.20469 -0.00051 0.00538 0.00150 0.00690 2.21159 A10 1.91951 0.00072 -0.00557 0.00791 0.00229 1.92180 A11 2.12638 -0.00028 0.00155 0.00260 0.00428 2.13067 A12 2.06171 0.00052 0.00250 -0.00365 -0.00127 2.06044 A13 1.90649 -0.00004 -0.00337 0.00126 -0.00212 1.90437 A14 2.09719 -0.00088 -0.00058 -0.00545 -0.00606 2.09113 A15 1.98642 0.00046 -0.00060 -0.00121 -0.00179 1.98463 A16 2.12277 0.00034 0.00114 -0.00395 -0.00313 2.11964 A17 2.06808 -0.00069 0.00093 -0.00384 -0.00259 2.06549 A18 1.89150 0.00032 -0.00067 0.00057 -0.00014 1.89135 D1 2.18697 0.00072 0.03036 0.17505 0.20545 2.39242 D2 -0.16245 0.00043 0.03732 0.15998 0.19734 0.03489 D3 2.37027 -0.00036 0.00014 -0.01552 -0.01537 2.35490 D4 0.02085 -0.00065 0.00709 -0.03059 -0.02348 -0.00263 D5 -0.21039 -0.00038 -0.00528 0.01785 0.01264 -0.19774 D6 -2.55980 -0.00067 0.00167 0.00279 0.00454 -2.55527 D7 -1.17985 -0.00022 0.00500 -0.00317 0.00221 -1.17764 D8 1.10508 -0.00013 0.00260 -0.00957 -0.00657 1.09852 D9 -2.99936 -0.00069 0.00147 -0.01751 -0.01613 -3.01549 D10 -0.71442 -0.00060 -0.00094 -0.02392 -0.02491 -0.73933 D11 0.53165 0.00080 0.00076 0.02398 0.02470 0.55634 D12 2.81658 0.00089 -0.00165 0.01758 0.01592 2.83250 D13 0.08803 0.00013 0.00780 -0.00838 -0.00058 0.08745 D14 -2.33916 0.00006 0.00592 0.00261 0.00849 -2.33068 D15 2.54008 0.00045 0.00765 -0.00766 -0.00003 2.54005 D16 0.11288 0.00038 0.00576 0.00334 0.00904 0.12192 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.069811 0.001800 NO RMS Displacement 0.018195 0.001200 NO Predicted change in Energy=-2.219754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:34 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 -1.011135 0.341141 -0.000986 2 17 0 -1.136561 -1.818066 -0.795586 3 17 0 -3.129421 0.190271 0.813947 4 17 0 1.173874 0.018320 0.403697 5 6 0 -0.989196 2.146261 0.693725 6 6 0 -0.961039 2.046398 -0.718309 7 17 0 0.365854 2.940141 1.641336 8 1 0 -1.930858 2.372652 1.167342 9 17 0 0.495140 2.583855 -1.683388 10 17 0 -2.493465 2.504009 -1.666248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.304191 0.000000 3 Cl 2.274646 3.255074 0.000000 4 Cl 2.245494 3.185703 4.326225 0.000000 5 C 1.934311 4.237411 2.901881 3.048133 0.000000 6 C 1.850666 3.869220 3.239582 3.151167 1.415840 7 Cl 3.368697 5.553051 4.523639 3.274398 1.834223 8 H 2.517522 4.695329 2.514802 3.970566 1.078097 9 Cl 3.182625 4.777818 5.010326 3.376177 2.836442 10 Cl 3.106187 4.612978 3.450969 4.890061 2.821397 6 7 8 9 10 6 C 0.000000 7 Cl 2.850850 0.000000 8 H 2.145383 2.412799 0.000000 9 Cl 1.827757 3.346258 3.749231 0.000000 10 Cl 1.859119 4.393863 2.891888 2.989720 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6003399 0.4765279 0.4037612 Leave Link 202 at Sat Feb 6 19:41:34 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1530.4986546538 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 19:41:35 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 122 122 122 122 122 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:35 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:41:35 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= -4325.83066809329 Leave Link 401 at Sat Feb 6 19:41:37 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64642863985 DIIS: error= 2.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64642863985 IErMin= 1 ErrMin= 2.18D-03 ErrMax= 2.18D-03 EMaxC= 1.00D-01 BMatC= 8.39D-04 BMatP= 8.39D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.07D-04 MaxDP=1.21D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-04 CP: 1.00D+00 E= -4325.64662638524 Delta-E= -0.000197745389 Rises=F Damp=T DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64662638524 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 8.39D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.901D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.891D+00 0.189D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.13D-04 MaxDP=4.54D-03 DE=-1.98D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.00D+00 2.02D+00 E= -4325.64671616130 Delta-E= -0.000089776060 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.64671616130 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: -0.695D+00 0.139D+01 0.305D+00 Coeff-En: 0.000D+00 0.855D-01 0.915D+00 Coeff: -0.686D+00 0.137D+01 0.313D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=4.25D-03 DE=-8.98D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 6.02D-05 CP: 1.00D+00 2.12D+00 4.13D-01 E= -4325.64678998253 Delta-E= -0.000073821227 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64678998253 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.74D-03 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: -0.545D+00 0.108D+01 0.303D+00 0.166D+00 Coeff-En: 0.000D+00 0.000D+00 0.342D+00 0.658D+00 Coeff: -0.535D+00 0.106D+01 0.303D+00 0.174D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.95D-05 MaxDP=1.40D-03 DE=-7.38D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 1.00D+00 2.15D+00 4.54D-01 2.66D-01 E= -4325.64686279684 Delta-E= -0.000072814310 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64686279684 IErMin= 5 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 7.07D-07 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.113D+00 0.221D+00 0.732D-01 0.824D-01 0.736D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D+00 0.221D+00 0.731D-01 0.823D-01 0.736D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=2.93D-04 DE=-7.28D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 8.79D-06 CP: 1.00D+00 2.17D+00 4.85D-01 3.40D-01 1.11D+00 E= -4325.64686353851 Delta-E= -0.000000741679 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64686353851 IErMin= 6 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 7.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.952D-01-0.189D+00-0.452D-01 0.572D-02 0.548D+00 0.586D+00 Coeff: 0.952D-01-0.189D+00-0.452D-01 0.572D-02 0.548D+00 0.586D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.78D-04 DE=-7.42D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 3.46D-06 CP: 1.00D+00 2.18D+00 4.95D-01 3.66D-01 1.39D+00 CP: 8.46D-01 E= -4325.64686401736 Delta-E= -0.000000478845 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64686401736 IErMin= 7 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.594D-01-0.118D+00-0.309D-01-0.361D-02 0.160D+00 0.274D+00 Coeff-Com: 0.659D+00 Coeff: 0.594D-01-0.118D+00-0.309D-01-0.361D-02 0.160D+00 0.274D+00 Coeff: 0.659D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=5.33D-05 DE=-4.79D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 2.19D+00 5.04D-01 3.87D-01 1.46D+00 CP: 9.58D-01 1.03D+00 E= -4325.64686407418 Delta-E= -0.000000056818 Rises=F Damp=F DIIS: error= 7.81D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64686407418 IErMin= 8 ErrMin= 7.81D-06 ErrMax= 7.81D-06 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.897D-05-0.601D-03-0.615D-02-0.875D-01-0.551D-01 Coeff-Com: 0.304D+00 0.845D+00 Coeff: 0.115D-03-0.897D-05-0.601D-03-0.615D-02-0.875D-01-0.551D-01 Coeff: 0.304D+00 0.845D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=4.00D-05 DE=-5.68D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 5.92D-07 CP: 1.00D+00 2.19D+00 5.08D-01 3.94D-01 1.52D+00 CP: 1.04D+00 1.28D+00 1.12D+00 E= -4325.64686408892 Delta-E= -0.000000014738 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64686408892 IErMin= 9 ErrMin= 5.99D-06 ErrMax= 5.99D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 5.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-02 0.108D-01 0.300D-02-0.390D-02-0.366D-01-0.411D-01 Coeff-Com: 0.210D-01 0.209D+00 0.844D+00 Coeff: -0.539D-02 0.108D-01 0.300D-02-0.390D-02-0.366D-01-0.411D-01 Coeff: 0.210D-01 0.209D+00 0.844D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=9.29D-06 DE=-1.47D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 2.19D+00 5.09D-01 3.92D-01 1.53D+00 CP: 1.06D+00 1.36D+00 1.25D+00 1.07D+00 E= -4325.64686409085 Delta-E= -0.000000001930 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64686409085 IErMin=10 ErrMin= 9.24D-07 ErrMax= 9.24D-07 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.512D-02 0.150D-02-0.726D-03-0.658D-02-0.125D-01 Coeff-Com: -0.292D-01-0.113D-01 0.411D+00 0.646D+00 Coeff: -0.258D-02 0.512D-02 0.150D-02-0.726D-03-0.658D-02-0.125D-01 Coeff: -0.292D-01-0.113D-01 0.411D+00 0.646D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.93D-06 DE=-1.93D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 9.56D-08 CP: 1.00D+00 2.19D+00 5.09D-01 3.93D-01 1.53D+00 CP: 1.07D+00 1.38D+00 1.29D+00 1.18D+00 9.28D-01 E= -4325.64686409106 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 6.61D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64686409106 IErMin=11 ErrMin= 6.61D-07 ErrMax= 6.61D-07 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.138D-04 0.463D-04 0.672D-03 0.385D-02 0.246D-02 Coeff-Com: -0.160D-01-0.411D-01 0.265D-01 0.278D+00 0.745D+00 Coeff: -0.120D-04 0.138D-04 0.463D-04 0.672D-03 0.385D-02 0.246D-02 Coeff: -0.160D-01-0.411D-01 0.265D-01 0.278D+00 0.745D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.77D-06 DE=-2.17D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 2.19D+00 5.09D-01 3.93D-01 1.53D+00 CP: 1.07D+00 1.38D+00 1.30D+00 1.23D+00 1.15D+00 CP: 1.11D+00 E= -4325.64686409109 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64686409109 IErMin=12 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-03-0.112D-02-0.273D-03 0.413D-03 0.354D-02 0.382D-02 Coeff-Com: -0.249D-02-0.179D-01-0.705D-01 0.829D-03 0.358D+00 0.725D+00 Coeff: 0.563D-03-0.112D-02-0.273D-03 0.413D-03 0.354D-02 0.382D-02 Coeff: -0.249D-02-0.179D-01-0.705D-01 0.829D-03 0.358D+00 0.725D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=9.88D-07 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 2.19D+00 5.09D-01 3.93D-01 1.53D+00 CP: 1.07D+00 1.38D+00 1.30D+00 1.25D+00 1.24D+00 CP: 1.36D+00 1.19D+00 E= -4325.64686409111 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64686409111 IErMin=13 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 4.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.348D-03-0.875D-04-0.110D-03 0.927D-04 0.409D-03 Coeff-Com: 0.342D-02 0.606D-02-0.300D-01-0.765D-01-0.725D-01 0.214D+00 Coeff-Com: 0.956D+00 Coeff: 0.176D-03-0.348D-03-0.875D-04-0.110D-03 0.927D-04 0.409D-03 Coeff: 0.342D-02 0.606D-02-0.300D-01-0.765D-01-0.725D-01 0.214D+00 Coeff: 0.956D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=8.93D-07 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 9.26D-09 CP: 1.00D+00 2.19D+00 5.09D-01 3.93D-01 1.53D+00 CP: 1.07D+00 1.38D+00 1.31D+00 1.26D+00 1.32D+00 CP: 1.54D+00 1.64D+00 1.40D+00 E= -4325.64686409113 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 9.11D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64686409113 IErMin=14 ErrMin= 9.11D-08 ErrMax= 9.11D-08 EMaxC= 1.00D-01 BMatC= 5.85D-13 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.295D-03 0.542D-04-0.110D-03-0.125D-02-0.117D-02 Coeff-Com: 0.179D-02 0.761D-02 0.152D-01-0.184D-01-0.126D+00-0.211D+00 Coeff-Com: 0.251D+00 0.108D+01 Coeff: -0.148D-03 0.295D-03 0.542D-04-0.110D-03-0.125D-02-0.117D-02 Coeff: 0.179D-02 0.761D-02 0.152D-01-0.184D-01-0.126D+00-0.211D+00 Coeff: 0.251D+00 0.108D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=6.41D-07 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 4.45D-09 CP: 1.00D+00 2.19D+00 5.09D-01 3.93D-01 1.53D+00 CP: 1.07D+00 1.38D+00 1.31D+00 1.27D+00 1.36D+00 CP: 1.66D+00 1.93D+00 1.93D+00 1.46D+00 E= -4325.64686409111 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.61D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.64686409113 IErMin=15 ErrMin= 1.61D-08 ErrMax= 1.61D-08 EMaxC= 1.00D-01 BMatC= 2.64D-14 BMatP= 5.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-04 0.147D-03 0.307D-04 0.108D-05-0.343D-03-0.350D-03 Coeff-Com: -0.223D-03 0.751D-03 0.911D-02 0.108D-01-0.166D-01-0.966D-01 Coeff-Com: -0.109D+00 0.258D+00 0.944D+00 Coeff: -0.737D-04 0.147D-03 0.307D-04 0.108D-05-0.343D-03-0.350D-03 Coeff: -0.223D-03 0.751D-03 0.911D-02 0.108D-01-0.166D-01-0.966D-01 Coeff: -0.109D+00 0.258D+00 0.944D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.12D-07 DE= 1.55D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.64D-09 CP: 1.00D+00 2.19D+00 5.09D-01 3.93D-01 1.53D+00 CP: 1.07D+00 1.38D+00 1.31D+00 1.27D+00 1.37D+00 CP: 1.70D+00 2.03D+00 2.10D+00 1.77D+00 1.23D+00 E= -4325.64686409111 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4325.64686409113 IErMin=15 ErrMin= 1.61D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 2.11D-14 BMatP= 2.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.216D-04 0.644D-05 0.954D-05 0.250D-04 0.118D-04 Coeff-Com: -0.298D-03-0.610D-03 0.165D-02 0.713D-02 0.986D-02-0.143D-01 Coeff-Com: -0.829D-01-0.371D-01 0.435D+00 0.681D+00 Coeff: -0.110D-04 0.216D-04 0.644D-05 0.954D-05 0.250D-04 0.118D-04 Coeff: -0.298D-03-0.610D-03 0.165D-02 0.713D-02 0.986D-02-0.143D-01 Coeff: -0.829D-01-0.371D-01 0.435D+00 0.681D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=4.66D-08 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64686409 A.U. after 16 cycles Convg = 0.2586D-08 -V/T = 2.0036 KE= 4.310165654610D+03 PE=-1.337279834224D+04 EE= 3.206487168887D+03 Leave Link 502 at Sat Feb 6 19:42:25 2010, MaxMem= 33554432 cpu: 47.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:42:25 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 19:42:25 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:42:35 2010, MaxMem= 33554432 cpu: 9.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.61394233D+00 5.01464171D-01 1.48767198D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.006733359 -0.002631329 0.012633641 2 17 -0.002733597 0.002178415 -0.004353981 3 17 0.000191342 -0.000062637 -0.000522935 4 17 -0.000291897 -0.000390281 -0.000661909 5 6 -0.003806761 0.001922998 -0.002687177 6 6 0.001238678 0.000533772 -0.002690046 7 17 -0.001170441 -0.001123372 -0.001121276 8 1 -0.000025613 -0.000725328 0.000361156 9 17 0.000685982 0.000020766 -0.000842750 10 17 -0.000821051 0.000276995 -0.000114723 ------------------------------------------------------------------- Cartesian Forces: Max 0.012633641 RMS 0.003082170 Leave Link 716 at Sat Feb 6 19:42:35 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 0.002846033 RMS 0.000968454 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 = .96845D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.04D-04 DEPred=-2.22D-04 R= 9.18D-01 SS= 1.41D+00 RLast= 2.94D-01 DXNew= 2.4395D+00 8.8285D-01 Trust test= 9.18D-01 RLast= 2.94D-01 DXMaxT set to 1.45D+00 Eigenvalues --- 0.00158 0.01852 0.02932 0.04309 0.04493 Eigenvalues --- 0.04570 0.06034 0.07021 0.08439 0.09587 Eigenvalues --- 0.10557 0.11348 0.11885 0.14510 0.18583 Eigenvalues --- 0.20192 0.21181 0.26215 0.26997 0.28782 Eigenvalues --- 0.29754 0.31666 0.37245 0.493391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-8.15818504D-05. DIIS coeffs: 0.96309 0.03691 Iteration 1 RMS(Cart)= 0.00922529 RMS(Int)= 0.01215494 Iteration 2 RMS(Cart)= 0.00128872 RMS(Int)= 0.00031128 Iteration 3 RMS(Cart)= 0.00002511 RMS(Int)= 0.00031086 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35429 -0.00039 0.00037 -0.01576 -0.01539 4.33890 R2 4.29846 -0.00036 0.00015 -0.00005 0.00010 4.29855 R3 4.24337 -0.00034 0.00004 -0.00213 -0.00209 4.24128 R4 3.65532 -0.00207 -0.00123 0.00213 0.00113 3.65645 R5 3.49725 0.00091 0.00036 0.02042 0.02095 3.51820 R6 2.67555 0.00285 0.00029 -0.00858 -0.00883 2.66672 R7 3.46618 -0.00193 -0.00019 0.00141 0.00122 3.46740 R8 2.03731 0.00003 0.00004 -0.00079 -0.00075 2.03656 R9 3.45396 0.00100 -0.00002 0.00277 0.00275 3.45671 R10 3.51323 0.00081 -0.00033 0.01174 0.01141 3.52463 A1 1.58150 -0.00084 -0.00037 -0.00493 -0.00489 1.57661 A2 1.55119 -0.00002 -0.00074 0.01566 0.01515 1.56634 A3 3.09602 -0.00188 -0.00007 -0.00758 -0.00829 3.08773 A4 2.39096 -0.00045 0.00014 -0.00293 -0.00454 2.38642 A5 1.51455 -0.00104 0.00032 -0.00226 -0.00169 1.51286 A6 1.79793 -0.00002 -0.00015 -0.00767 -0.00770 1.79023 A7 1.62923 0.00166 0.00060 -0.00341 -0.00276 1.62646 A8 1.74770 0.00037 0.00022 -0.01029 -0.00999 1.73770 A9 2.21159 -0.00065 -0.00025 0.00039 0.00008 2.21167 A10 1.92180 -0.00017 -0.00008 -0.00630 -0.00645 1.91535 A11 2.13067 -0.00084 -0.00016 0.00191 0.00171 2.13237 A12 2.06044 0.00063 0.00005 0.00414 0.00420 2.06464 A13 1.90437 0.00042 0.00008 -0.00435 -0.00428 1.90009 A14 2.09113 0.00037 0.00022 0.00021 0.00041 2.09155 A15 1.98463 0.00032 0.00007 0.00160 0.00163 1.98626 A16 2.11964 0.00214 0.00012 0.00467 0.00466 2.12429 A17 2.06549 -0.00129 0.00010 -0.00323 -0.00306 2.06243 A18 1.89135 -0.00026 0.00001 -0.00036 -0.00034 1.89102 D1 2.39242 0.00036 -0.00758 0.22511 0.21747 2.60989 D2 0.03489 0.00068 -0.00728 0.24131 0.23398 0.26888 D3 2.35490 -0.00008 0.00057 -0.00087 -0.00031 2.35459 D4 -0.00263 0.00024 0.00087 0.01533 0.01620 0.01357 D5 -0.19774 -0.00079 -0.00047 -0.01823 -0.01866 -0.21640 D6 -2.55527 -0.00047 -0.00017 -0.00203 -0.00215 -2.55742 D7 -1.17764 -0.00088 -0.00008 -0.01202 -0.01197 -1.18962 D8 1.09852 -0.00054 0.00024 -0.01057 -0.01022 1.08829 D9 -3.01549 0.00069 0.00060 0.00624 0.00691 -3.00858 D10 -0.73933 0.00104 0.00092 0.00769 0.00866 -0.73067 D11 0.55634 -0.00067 -0.00091 -0.00092 -0.00190 0.55444 D12 2.83250 -0.00032 -0.00059 0.00053 -0.00016 2.83235 D13 0.08745 0.00027 0.00002 0.00615 0.00618 0.09364 D14 -2.33068 -0.00049 -0.00031 0.00477 0.00450 -2.32617 D15 2.54005 0.00079 0.00000 0.00732 0.00728 2.54733 D16 0.12192 0.00004 -0.00033 0.00594 0.00560 0.12752 Item Value Threshold Converged? Maximum Force 0.002846 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.026483 0.001800 NO RMS Displacement 0.008979 0.001200 NO Predicted change in Energy=-1.644731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:42:35 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 -1.006128 0.332597 0.007529 2 17 0 -1.150576 -1.815983 -0.789074 3 17 0 -3.131356 0.193405 0.806452 4 17 0 1.183270 0.030043 0.397755 5 6 0 -0.987988 2.142984 0.690205 6 6 0 -0.957124 2.046741 -0.717338 7 17 0 0.360005 2.942049 1.644746 8 1 0 -1.929512 2.361772 1.166760 9 17 0 0.498501 2.583889 -1.686179 10 17 0 -2.495901 2.507485 -1.665327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.296048 0.000000 3 Cl 2.274697 3.241425 0.000000 4 Cl 2.244389 3.203625 4.337018 0.000000 5 C 1.934910 4.229435 2.899725 3.043749 0.000000 6 C 1.861753 3.868230 3.237913 3.145122 1.411167 7 Cl 3.369872 5.553755 4.521879 3.273000 1.834867 8 H 2.512768 4.678212 2.505208 3.964561 1.077701 9 Cl 3.193881 4.783631 5.010339 3.366574 2.837472 10 Cl 3.122180 4.611951 3.445063 4.891864 2.820495 6 7 8 9 10 6 C 0.000000 7 Cl 2.848832 0.000000 8 H 2.143503 2.409788 0.000000 9 Cl 1.829214 3.352987 3.752845 0.000000 10 Cl 1.865155 4.393362 2.891841 2.995450 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6001767 0.4761713 0.4032077 Leave Link 202 at Sat Feb 6 19:42:35 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1529.8436932259 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:42:35 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:42:35 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 19:42:35 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= -4325.83010501080 Leave Link 401 at Sat Feb 6 19:42:37 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64693888344 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64693888344 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 3.39D-04 BMatP= 3.39D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 GapD= 0.098 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.88D-04 MaxDP=5.28D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 E= -4325.64701418673 Delta-E= -0.000075303289 Rises=F Damp=T DIIS: error= 5.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64701418673 IErMin= 2 ErrMin= 5.30D-04 ErrMax= 5.30D-04 EMaxC= 1.00D-01 BMatC= 8.71D-05 BMatP= 3.39D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: -0.842D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.838D+00 0.184D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=2.63D-03 DE=-7.53D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 9.23D-05 CP: 1.00D+00 1.88D+00 E= -4325.64700516230 Delta-E= 0.000009024427 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64701418673 IErMin= 2 ErrMin= 5.30D-04 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 8.71D-05 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.705D+00 0.143D+01 0.272D+00 Coeff-En: 0.000D+00 0.554D+00 0.446D+00 Coeff: -0.149D+00 0.739D+00 0.410D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=7.14D-03 DE= 9.02D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.25D-05 CP: 1.00D+00 2.18D+00 -2.20D-01 E= -4325.64687876086 Delta-E= 0.000126401443 Rises=F Damp=F DIIS: error= 3.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.64701418673 IErMin= 2 ErrMin= 5.30D-04 ErrMax= 3.06D-03 EMaxC= 1.00D-01 BMatC= 4.17D-04 BMatP= 8.71D-05 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 Coeff-Com: -0.506D+00 0.999D+00 0.375D+00 0.131D+00 Coeff-En: 0.000D+00 0.000D+00 0.636D+00 0.364D+00 Coeff: -0.774D-01 0.153D+00 0.596D+00 0.329D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=2.88D-03 DE= 1.26D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.28D-05 CP: 1.00D+00 2.19D+00 2.80D-01 -3.81D-01 E= -4325.64702362821 Delta-E= -0.000144867352 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64702362821 IErMin= 2 ErrMin= 5.30D-04 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 8.71D-05 IDIUse=3 WtCom= 2.09D-01 WtEn= 7.91D-01 EnCoef did 7 forward-backward iterations Coeff-Com: -0.131D+00 0.255D+00 0.377D+00 0.268D+00 0.231D+00 Coeff-En: 0.000D+00 0.000D+00 0.346D+00 0.297D+00 0.357D+00 Coeff: -0.274D-01 0.533D-01 0.353D+00 0.291D+00 0.330D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.75D-05 MaxDP=1.33D-03 DE=-1.45D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 8.02D-06 CP: 1.00D+00 2.11D+00 4.05D-01 3.78D-01 2.94D-01 E= -4325.64710100563 Delta-E= -0.000077377421 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64710100563 IErMin= 6 ErrMin= 4.17D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 8.26D-06 BMatP= 8.71D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: 0.142D+00-0.284D+00 0.153D+00 0.147D+00 0.301D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.113D+00 0.887D+00 Coeff: 0.142D+00-0.283D+00 0.152D+00 0.146D+00 0.300D+00 0.542D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.10D-04 DE=-7.74D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 2.13D+00 4.22D-01 2.49D-01 5.31D-01 CP: 6.97D-01 E= -4325.64710615483 Delta-E= -0.000005149195 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64710615483 IErMin= 7 ErrMin= 4.81D-06 ErrMax= 4.81D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 8.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-01-0.167D+00 0.391D-01 0.459D-01 0.128D+00 0.280D+00 Coeff-Com: 0.590D+00 Coeff: 0.839D-01-0.167D+00 0.391D-01 0.459D-01 0.128D+00 0.280D+00 Coeff: 0.590D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=3.85D-05 DE=-5.15D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 2.13D+00 4.30D-01 2.56D-01 5.58D-01 CP: 7.86D-01 9.72D-01 E= -4325.64710618458 Delta-E= -0.000000029746 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64710618458 IErMin= 8 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.286D-01-0.353D-01-0.313D-01-0.500D-01-0.744D-01 Coeff-Com: 0.220D+00 0.956D+00 Coeff: -0.142D-01 0.286D-01-0.353D-01-0.313D-01-0.500D-01-0.744D-01 Coeff: 0.220D+00 0.956D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.68D-05 DE=-2.97D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 1.00D+00 2.14D+00 4.32D-01 2.59D-01 5.86D-01 CP: 8.54D-01 1.29D+00 1.27D+00 E= -4325.64710619544 Delta-E= -0.000000010867 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64710619544 IErMin= 9 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.262D-01-0.180D-01-0.162D-01-0.323D-01-0.559D-01 Coeff-Com: 0.246D-01 0.345D+00 0.740D+00 Coeff: -0.131D-01 0.262D-01-0.180D-01-0.162D-01-0.323D-01-0.559D-01 Coeff: 0.246D-01 0.345D+00 0.740D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=1.04D-05 DE=-1.09D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 2.14D+00 4.32D-01 2.61D-01 5.91D-01 CP: 8.73D-01 1.38D+00 1.47D+00 1.16D+00 E= -4325.64710619732 Delta-E= -0.000000001881 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64710619732 IErMin=10 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 6.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.444D-02 0.254D-02 0.207D-02-0.503D-03-0.556D-02 Coeff-Com: -0.642D-01-0.157D+00 0.389D+00 0.831D+00 Coeff: -0.226D-02 0.444D-02 0.254D-02 0.207D-02-0.503D-03-0.556D-02 Coeff: -0.642D-01-0.157D+00 0.389D+00 0.831D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=9.59D-06 DE=-1.88D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 2.14D+00 4.32D-01 2.62D-01 5.95D-01 CP: 8.85D-01 1.44D+00 1.61D+00 1.58D+00 1.28D+00 E= -4325.64710619807 Delta-E= -0.000000000751 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64710619807 IErMin=11 ErrMin= 9.48D-07 ErrMax= 9.48D-07 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-02-0.559D-02 0.515D-02 0.431D-02 0.806D-02 0.122D-01 Coeff-Com: -0.190D-01-0.107D+00-0.921D-01 0.144D+00 0.105D+01 Coeff: 0.279D-02-0.559D-02 0.515D-02 0.431D-02 0.806D-02 0.122D-01 Coeff: -0.190D-01-0.107D+00-0.921D-01 0.144D+00 0.105D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=5.55D-06 DE=-7.51D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 1.00D+00 2.14D+00 4.32D-01 2.61D-01 5.95D-01 CP: 8.87D-01 1.47D+00 1.68D+00 1.80D+00 1.73D+00 CP: 1.45D+00 E= -4325.64710619826 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64710619826 IErMin=12 ErrMin= 4.16D-07 ErrMax= 4.16D-07 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 6.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.449D-02 0.228D-02 0.201D-02 0.477D-02 0.864D-02 Coeff-Com: 0.600D-02-0.185D-01-0.155D+00-0.142D+00 0.593D+00 0.701D+00 Coeff: 0.226D-02-0.449D-02 0.228D-02 0.201D-02 0.477D-02 0.864D-02 Coeff: 0.600D-02-0.185D-01-0.155D+00-0.142D+00 0.593D+00 0.701D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=2.40D-06 DE=-1.87D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 2.14D+00 4.32D-01 2.61D-01 5.95D-01 CP: 8.89D-01 1.47D+00 1.71D+00 1.89D+00 1.92D+00 CP: 1.84D+00 1.04D+00 E= -4325.64710619830 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64710619830 IErMin=13 ErrMin= 3.70D-07 ErrMax= 3.70D-07 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-04-0.561D-04-0.700D-03-0.471D-03-0.617D-03-0.303D-03 Coeff-Com: 0.841D-02 0.254D-01-0.390D-01-0.106D+00-0.330D-01 0.311D+00 Coeff-Com: 0.835D+00 Coeff: 0.322D-04-0.561D-04-0.700D-03-0.471D-03-0.617D-03-0.303D-03 Coeff: 0.841D-02 0.254D-01-0.390D-01-0.106D+00-0.330D-01 0.311D+00 Coeff: 0.835D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=9.70D-07 DE=-3.46D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 2.14D+00 4.32D-01 2.61D-01 5.95D-01 CP: 8.89D-01 1.48D+00 1.72D+00 1.93D+00 2.01D+00 CP: 2.01D+00 1.32D+00 1.10D+00 E= -4325.64710619833 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64710619833 IErMin=14 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 6.71D-13 BMatP= 7.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.746D-03-0.529D-03-0.456D-03-0.888D-03-0.144D-02 Coeff-Com: 0.132D-02 0.955D-02 0.136D-01-0.710D-02-0.104D+00-0.173D-01 Coeff-Com: 0.223D+00 0.884D+00 Coeff: -0.373D-03 0.746D-03-0.529D-03-0.456D-03-0.888D-03-0.144D-02 Coeff: 0.132D-02 0.955D-02 0.136D-01-0.710D-02-0.104D+00-0.173D-01 Coeff: 0.223D+00 0.884D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=2.80D-07 DE=-3.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 3.59D-09 CP: 1.00D+00 2.14D+00 4.32D-01 2.61D-01 5.95D-01 CP: 8.89D-01 1.48D+00 1.72D+00 1.94D+00 2.04D+00 CP: 2.06D+00 1.40D+00 1.27D+00 1.16D+00 E= -4325.64710619834 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64710619834 IErMin=15 ErrMin= 3.51D-08 ErrMax= 3.51D-08 EMaxC= 1.00D-01 BMatC= 5.61D-14 BMatP= 6.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.997D-04 0.198D-03-0.693D-04-0.793D-04-0.161D-03-0.322D-03 Coeff-Com: -0.596D-03-0.203D-04 0.786D-02 0.882D-02-0.250D-01-0.318D-01 Coeff-Com: -0.258D-01 0.239D+00 0.828D+00 Coeff: -0.997D-04 0.198D-03-0.693D-04-0.793D-04-0.161D-03-0.322D-03 Coeff: -0.596D-03-0.203D-04 0.786D-02 0.882D-02-0.250D-01-0.318D-01 Coeff: -0.258D-01 0.239D+00 0.828D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.29D-09 MaxDP=5.44D-08 DE=-1.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64710620 A.U. after 15 cycles Convg = 0.4289D-08 -V/T = 2.0036 KE= 4.310163974980D+03 PE=-1.337150437460D+04 EE= 3.205849600197D+03 Leave Link 502 at Sat Feb 6 19:43:22 2010, MaxMem= 33554432 cpu: 44.3 (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 19:43:22 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 19:43:22 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 19:43:30 2010, MaxMem= 33554432 cpu: 8.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.62296519D+00 4.82231924D-01 1.57664472D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.006100210 0.001843068 0.010043497 2 17 -0.001907946 0.001102548 -0.004387615 3 17 0.000263702 -0.000214923 0.000042717 4 17 -0.000465294 -0.001431239 -0.000481458 5 6 -0.003276091 0.002201723 0.000729790 6 6 0.000034031 -0.001623722 -0.005138770 7 17 -0.000874362 -0.001052101 -0.001185761 8 1 -0.000443390 -0.000375246 0.000016107 9 17 -0.000281910 -0.000134486 -0.000196309 10 17 0.000851051 -0.000315622 0.000557802 ------------------------------------------------------------------- Cartesian Forces: Max 0.010043497 RMS 0.002697199 Leave Link 716 at Sat Feb 6 19:43:30 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 0.004768178 RMS 0.001322308 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 = .13223D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.42D-04 DEPred=-1.64D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 2.4395D+00 9.7072D-01 Trust test= 1.47D+00 RLast= 3.24D-01 DXMaxT set to 1.45D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.01820 0.02901 0.04356 0.04549 Eigenvalues --- 0.05249 0.06645 0.07151 0.08695 0.10023 Eigenvalues --- 0.11222 0.11322 0.11839 0.14493 0.18970 Eigenvalues --- 0.19781 0.21452 0.26262 0.26919 0.29338 Eigenvalues --- 0.30550 0.31317 0.37232 0.499011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.72977696D-04 EMin= 6.16145108D-04 Quartic linear search produced a step of 0.76031. Iteration 1 RMS(Cart)= 0.01932953 RMS(Int)= 0.06645435 Iteration 2 RMS(Cart)= 0.00797352 RMS(Int)= 0.02486469 Iteration 3 RMS(Cart)= 0.00484525 RMS(Int)= 0.00285436 Iteration 4 RMS(Cart)= 0.00037797 RMS(Int)= 0.00283334 Iteration 5 RMS(Cart)= 0.00000434 RMS(Int)= 0.00283334 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00283334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33890 0.00061 -0.01170 -0.00444 -0.01613 4.32277 R2 4.29855 -0.00022 0.00007 0.00240 0.00247 4.30102 R3 4.24128 -0.00034 -0.00159 -0.00607 -0.00765 4.23363 R4 3.65645 -0.00149 0.00086 0.00196 0.00467 3.66112 R5 3.51820 -0.00155 0.01593 -0.00404 0.01355 3.53175 R6 2.66672 0.00477 -0.00671 0.00025 -0.01123 2.65549 R7 3.46740 -0.00172 0.00093 -0.00311 -0.00219 3.46521 R8 2.03656 0.00032 -0.00057 -0.00011 -0.00068 2.03588 R9 3.45671 -0.00016 0.00209 0.00165 0.00375 3.46046 R10 3.52463 -0.00106 0.00867 0.00863 0.01730 3.54193 A1 1.57661 -0.00100 -0.00372 -0.01042 -0.00944 1.56718 A2 1.56634 -0.00082 0.01152 0.01568 0.02817 1.59451 A3 3.08773 -0.00251 -0.00630 -0.02547 -0.03673 3.05100 A4 2.38642 -0.00157 -0.00345 -0.01222 -0.03072 2.35570 A5 1.51286 -0.00141 -0.00129 -0.01056 -0.00837 1.50449 A6 1.79023 0.00047 -0.00586 -0.00014 -0.00459 1.78564 A7 1.62646 0.00321 -0.00210 0.01312 0.01036 1.63683 A8 1.73770 0.00207 -0.00760 -0.00097 -0.00835 1.72935 A9 2.21167 -0.00033 0.00006 -0.00460 -0.00460 2.20707 A10 1.91535 0.00025 -0.00490 -0.00198 -0.00739 1.90795 A11 2.13237 -0.00041 0.00130 -0.00030 0.00102 2.13340 A12 2.06464 0.00066 0.00319 0.00510 0.00786 2.07250 A13 1.90009 0.00029 -0.00325 0.00191 -0.00129 1.89880 A14 2.09155 0.00027 0.00031 -0.00119 -0.00118 2.09037 A15 1.98626 0.00014 0.00124 -0.00154 -0.00052 1.98574 A16 2.12429 0.00241 0.00354 0.00677 0.00773 2.13202 A17 2.06243 -0.00176 -0.00233 -0.00376 -0.00400 2.05843 A18 1.89102 -0.00029 -0.00026 -0.00168 -0.00173 1.88929 D1 2.60989 0.00074 0.16534 0.25982 0.42415 3.03404 D2 0.26888 0.00028 0.17790 0.26485 0.44196 0.71083 D3 2.35459 -0.00053 -0.00024 -0.01099 -0.01082 2.34376 D4 0.01357 -0.00099 0.01232 -0.00595 0.00698 0.02056 D5 -0.21640 0.00033 -0.01419 -0.01443 -0.02802 -0.24443 D6 -2.55742 -0.00013 -0.00164 -0.00939 -0.01022 -2.56763 D7 -1.18962 -0.00119 -0.00910 -0.02969 -0.03564 -1.22526 D8 1.08829 -0.00121 -0.00777 -0.03534 -0.04019 1.04810 D9 -3.00858 0.00059 0.00525 -0.00735 -0.00188 -3.01046 D10 -0.73067 0.00057 0.00658 -0.01300 -0.00642 -0.73710 D11 0.55444 -0.00069 -0.00145 -0.01158 -0.01398 0.54046 D12 2.83235 -0.00070 -0.00012 -0.01723 -0.01853 2.81382 D13 0.09364 -0.00026 0.00470 -0.00539 -0.00080 0.09284 D14 -2.32617 -0.00064 0.00342 -0.00661 -0.00301 -2.32918 D15 2.54733 0.00075 0.00553 0.00634 0.01141 2.55874 D16 0.12752 0.00037 0.00426 0.00511 0.00920 0.13672 Item Value Threshold Converged? Maximum Force 0.004768 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.069659 0.001800 NO RMS Displacement 0.021570 0.001200 NO Predicted change in Energy=-3.626707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:43:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.992120 0.325121 0.027189 2 17 0 -1.187438 -1.793140 -0.813956 3 17 0 -3.119587 0.195401 0.825468 4 17 0 1.200578 0.037871 0.385908 5 6 0 -0.992355 2.146152 0.688469 6 6 0 -0.947880 2.041032 -0.712112 7 17 0 0.341683 2.955870 1.651378 8 1 0 -1.937304 2.352955 1.162776 9 17 0 0.509498 2.575106 -1.683758 10 17 0 -2.491884 2.488615 -1.675833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.287510 0.000000 3 Cl 2.276003 3.221057 0.000000 4 Cl 2.240339 3.239583 4.345326 0.000000 5 C 1.937382 4.220588 2.889519 3.057016 0.000000 6 C 1.868924 3.842999 3.238336 3.135949 1.405224 7 Cl 3.367174 5.564996 4.503632 3.294515 1.833710 8 H 2.508992 4.654017 2.483266 3.976108 1.077340 9 Cl 3.200724 4.766311 5.012931 3.346442 2.840251 10 Cl 3.135329 4.558272 3.450993 4.887863 2.820602 6 7 8 9 10 6 C 0.000000 7 Cl 2.843587 0.000000 8 H 2.142769 2.407492 0.000000 9 Cl 1.831197 3.360994 3.760179 0.000000 10 Cl 1.874310 4.395198 2.895456 3.002639 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5999955 0.4747282 0.4053264 Leave Link 202 at Sat Feb 6 19:43:30 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1529.7625122366 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:43:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:31 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 19:43:31 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= -4325.82965347303 Leave Link 401 at Sat Feb 6 19:43:33 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64716542601 DIIS: error= 2.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64716542601 IErMin= 1 ErrMin= 2.13D-03 ErrMax= 2.13D-03 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 GapD= 0.100 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.36D-04 MaxDP=1.04D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.89D-04 CP: 1.00D+00 E= -4325.64742749753 Delta-E= -0.000262071517 Rises=F Damp=T DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64742749753 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: -0.913D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.904D+00 0.190D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.64D-04 MaxDP=5.32D-03 DE=-2.62D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.73D-04 CP: 1.00D+00 2.00D+00 E= -4325.64711799755 Delta-E= 0.000309499974 Rises=F Damp=F DIIS: error= 4.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64742749753 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 4.73D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 3.25D-04 IDIUse=3 WtCom= 1.27D-01 WtEn= 8.73D-01 Coeff-Com: -0.824D+00 0.166D+01 0.168D+00 Coeff-En: 0.000D+00 0.769D+00 0.231D+00 Coeff: -0.105D+00 0.881D+00 0.223D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.65D-04 MaxDP=6.27D-03 DE= 3.09D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 9.77D-05 CP: 1.00D+00 2.11D+00 -3.68D-01 E= -4325.64715359750 Delta-E= -0.000035599949 Rises=F Damp=F DIIS: error= 5.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.64742749753 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 5.00D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 3.25D-04 IDIUse=3 WtCom= 1.24D-01 WtEn= 8.76D-01 Coeff-Com: -0.462D+00 0.913D+00 0.318D+00 0.232D+00 Coeff-En: 0.000D+00 0.000D+00 0.491D+00 0.509D+00 Coeff: -0.573D-01 0.113D+00 0.470D+00 0.475D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.34D-04 MaxDP=6.15D-03 DE=-3.56D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.30D-05 CP: 1.00D+00 2.18D+00 2.95D-01 -1.12D-01 E= -4325.64767421829 Delta-E= -0.000520620786 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64767421829 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 8.46D-05 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 EnCoef did 10 forward-backward iterations Coeff-Com: -0.198D-01 0.346D-01 0.291D+00 0.349D+00 0.345D+00 Coeff-En: 0.000D+00 0.000D+00 0.950D-02 0.159D+00 0.832D+00 Coeff: -0.195D-01 0.342D-01 0.288D+00 0.347D+00 0.350D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=7.32D-05 MaxDP=2.93D-03 DE=-5.21D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 9.51D-06 CP: 1.00D+00 2.15D+00 2.89D-01 3.62D-01 5.58D-01 E= -4325.64773824087 Delta-E= -0.000064022575 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64773824087 IErMin= 6 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 8.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D+00-0.315D+00 0.819D-01 0.154D+00 0.249D+00 0.672D+00 Coeff: 0.158D+00-0.315D+00 0.819D-01 0.154D+00 0.249D+00 0.672D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.54D-04 DE=-6.40D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.27D-06 CP: 1.00D+00 2.16D+00 2.99D-01 3.76D-01 7.22D-01 CP: 8.67D-01 E= -4325.64773886943 Delta-E= -0.000000628561 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64773886943 IErMin= 7 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-01-0.143D+00 0.701D-02 0.334D-01 0.751D-01 0.316D+00 Coeff-Com: 0.639D+00 Coeff: 0.721D-01-0.143D+00 0.701D-02 0.334D-01 0.751D-01 0.316D+00 Coeff: 0.639D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=7.26D-05 DE=-6.29D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 2.16D+00 3.02D-01 3.88D-01 7.61D-01 CP: 1.01D+00 1.03D+00 E= -4325.64773895241 Delta-E= -0.000000082982 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64773895241 IErMin= 8 ErrMin= 9.71D-06 ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 6.76D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-01 0.431D-01-0.269D-01-0.405D-01-0.550D-01-0.957D-01 Coeff-Com: 0.311D+00 0.885D+00 Coeff: -0.215D-01 0.431D-01-0.269D-01-0.405D-01-0.550D-01-0.957D-01 Coeff: 0.311D+00 0.885D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=6.44D-05 DE=-8.30D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 9.49D-07 CP: 1.00D+00 2.17D+00 3.04D-01 3.93D-01 8.00D-01 CP: 1.11D+00 1.39D+00 1.25D+00 E= -4325.64773899043 Delta-E= -0.000000038021 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64773899043 IErMin= 9 ErrMin= 4.58D-06 ErrMax= 4.58D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 6.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.307D-01-0.995D-02-0.183D-01-0.275D-01-0.735D-01 Coeff-Com: 0.196D-01 0.268D+00 0.827D+00 Coeff: -0.154D-01 0.307D-01-0.995D-02-0.183D-01-0.275D-01-0.735D-01 Coeff: 0.196D-01 0.268D+00 0.827D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.91D-05 DE=-3.80D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.46D-07 CP: 1.00D+00 2.17D+00 3.05D-01 3.94D-01 8.10D-01 CP: 1.14D+00 1.51D+00 1.50D+00 1.28D+00 E= -4325.64773899755 Delta-E= -0.000000007125 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64773899755 IErMin=10 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.456D-02 0.171D-02 0.944D-03-0.440D-03-0.168D-01 Coeff-Com: -0.716D-01-0.943D-01 0.467D+00 0.711D+00 Coeff: -0.231D-02 0.456D-02 0.171D-02 0.944D-03-0.440D-03-0.168D-01 Coeff: -0.716D-01-0.943D-01 0.467D+00 0.711D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=1.84D-05 DE=-7.12D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 2.17D+00 3.05D-01 3.94D-01 8.15D-01 CP: 1.16D+00 1.58D+00 1.65D+00 1.64D+00 1.16D+00 E= -4325.64773899993 Delta-E= -0.000000002379 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64773899993 IErMin=11 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 4.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-02-0.841D-02 0.339D-02 0.612D-02 0.799D-02 0.173D-01 Coeff-Com: -0.211D-01-0.100D+00-0.150D+00 0.173D+00 0.107D+01 Coeff: 0.421D-02-0.841D-02 0.339D-02 0.612D-02 0.799D-02 0.173D-01 Coeff: -0.211D-01-0.100D+00-0.150D+00 0.173D+00 0.107D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.52D-07 MaxDP=1.36D-05 DE=-2.38D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 2.17D+00 3.05D-01 3.95D-01 8.16D-01 CP: 1.17D+00 1.62D+00 1.74D+00 1.92D+00 1.65D+00 CP: 1.41D+00 E= -4325.64773900083 Delta-E= -0.000000000895 Rises=F Damp=F DIIS: error= 6.75D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64773900083 IErMin=12 ErrMin= 6.75D-07 ErrMax= 6.75D-07 EMaxC= 1.00D-01 BMatC= 4.31D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.541D-02 0.133D-02 0.283D-02 0.425D-02 0.131D-01 Coeff-Com: 0.685D-02-0.283D-01-0.190D+00-0.902D-01 0.556D+00 0.727D+00 Coeff: 0.271D-02-0.541D-02 0.133D-02 0.283D-02 0.425D-02 0.131D-01 Coeff: 0.685D-02-0.283D-01-0.190D+00-0.902D-01 0.556D+00 0.727D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=5.23D-06 DE=-8.95D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.32D-08 CP: 1.00D+00 2.17D+00 3.05D-01 3.94D-01 8.16D-01 CP: 1.17D+00 1.63D+00 1.78D+00 2.03D+00 1.86D+00 CP: 1.75D+00 1.09D+00 E= -4325.64773900097 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64773900097 IErMin=13 ErrMin= 6.45D-07 ErrMax= 6.45D-07 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 4.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-04 0.163D-03-0.384D-03-0.600D-03-0.403D-03 0.104D-02 Coeff-Com: 0.109D-01 0.172D-01-0.509D-01-0.104D+00-0.217D-01 0.362D+00 Coeff-Com: 0.786D+00 Coeff: -0.791D-04 0.163D-03-0.384D-03-0.600D-03-0.403D-03 0.104D-02 Coeff: 0.109D-01 0.172D-01-0.509D-01-0.104D+00-0.217D-01 0.362D+00 Coeff: 0.786D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.98D-06 DE=-1.38D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 2.17D+00 3.05D-01 3.94D-01 8.15D-01 CP: 1.17D+00 1.63D+00 1.79D+00 2.07D+00 1.95D+00 CP: 1.91D+00 1.34D+00 1.03D+00 E= -4325.64773900099 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64773900099 IErMin=14 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 4.56D-13 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-03 0.589D-03-0.240D-03-0.431D-03-0.525D-03-0.110D-02 Coeff-Com: 0.213D-02 0.712D-02 0.693D-02-0.162D-01-0.630D-01 0.218D-01 Coeff-Com: 0.182D+00 0.861D+00 Coeff: -0.295D-03 0.589D-03-0.240D-03-0.431D-03-0.525D-03-0.110D-02 Coeff: 0.213D-02 0.712D-02 0.693D-02-0.162D-01-0.630D-01 0.218D-01 Coeff: 0.182D+00 0.861D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=2.78D-07 DE=-2.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 6.11D-09 CP: 1.00D+00 2.17D+00 3.05D-01 3.94D-01 8.15D-01 CP: 1.17D+00 1.63D+00 1.79D+00 2.07D+00 1.96D+00 CP: 1.95D+00 1.40D+00 1.15D+00 1.12D+00 E= -4325.64773900099 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.64773900099 IErMin=15 ErrMin= 4.24D-08 ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 4.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.921D-04 0.183D-03-0.436D-04-0.797D-04-0.141D-03-0.487D-03 Coeff-Com: -0.560D-03 0.771D-03 0.827D-02 0.633D-02-0.204D-01-0.297D-01 Coeff-Com: -0.280D-01 0.310D+00 0.754D+00 Coeff: -0.921D-04 0.183D-03-0.436D-04-0.797D-04-0.141D-03-0.487D-03 Coeff: -0.560D-03 0.771D-03 0.827D-02 0.633D-02-0.204D-01-0.297D-01 Coeff: -0.280D-01 0.310D+00 0.754D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=7.43D-09 MaxDP=7.90D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64773900 A.U. after 15 cycles Convg = 0.7432D-08 -V/T = 2.0036 KE= 4.310163632597D+03 PE=-1.337134618812D+04 EE= 3.205772304283D+03 Leave Link 502 at Sat Feb 6 19:44:11 2010, MaxMem= 33554432 cpu: 38.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:44:11 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:44:12 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:44:19 2010, MaxMem= 33554432 cpu: 7.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.63627864D+00 4.55624685D-01 1.86384366D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003535702 0.005914760 0.007085081 2 17 -0.000416738 -0.000032887 -0.004322966 3 17 0.000241295 -0.000571544 0.000819698 4 17 -0.000554222 -0.002492430 0.000237329 5 6 -0.002104692 0.001961315 0.004675025 6 6 -0.001453579 -0.002975339 -0.009372821 7 17 -0.000011206 -0.000813528 -0.000947668 8 1 -0.000682878 0.000114574 -0.000517713 9 17 -0.001473004 0.000039642 0.000657857 10 17 0.002919323 -0.001144564 0.001686179 ------------------------------------------------------------------- Cartesian Forces: Max 0.009372821 RMS 0.003003965 Leave Link 716 at Sat Feb 6 19:44:19 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 0.007014740 RMS 0.001944574 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 = .19446D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.33D-04 DEPred=-3.63D-04 R= 1.74D+00 SS= 1.41D+00 RLast= 6.20D-01 DXNew= 2.4395D+00 1.8605D+00 Trust test= 1.74D+00 RLast= 6.20D-01 DXMaxT set to 1.86D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.01721 0.03146 0.04433 0.04585 Eigenvalues --- 0.05438 0.07123 0.08195 0.09120 0.10599 Eigenvalues --- 0.11303 0.11803 0.12265 0.15766 0.18944 Eigenvalues --- 0.19285 0.22388 0.26271 0.26752 0.28912 Eigenvalues --- 0.30243 0.33457 0.37304 2.400561000.00000 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=-1.25586480D-03 EMin= 1.41040741D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04190049 RMS(Int)= 0.08744433 Iteration 2 RMS(Cart)= 0.01618545 RMS(Int)= 0.04769725 Iteration 3 RMS(Cart)= 0.01696973 RMS(Int)= 0.01177591 Iteration 4 RMS(Cart)= 0.00344829 RMS(Int)= 0.00937544 Iteration 5 RMS(Cart)= 0.00049442 RMS(Int)= 0.00937213 Iteration 6 RMS(Cart)= 0.00001208 RMS(Int)= 0.00937213 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00937213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32277 0.00165 0.00000 -0.01452 -0.01452 4.30824 R2 4.30102 0.00009 0.00000 0.00153 0.00153 4.30255 R3 4.23363 -0.00018 0.00000 -0.01703 -0.01703 4.21660 R4 3.66112 -0.00101 0.00000 -0.01593 -0.01156 3.64956 R5 3.53175 -0.00283 0.00000 0.01045 0.01476 3.54652 R6 2.65549 0.00701 0.00000 -0.00522 -0.01706 2.63843 R7 3.46521 -0.00086 0.00000 -0.01367 -0.01367 3.45154 R8 2.03588 0.00039 0.00000 -0.00030 -0.00030 2.03558 R9 3.46046 -0.00151 0.00000 0.00721 0.00721 3.46767 R10 3.54193 -0.00354 0.00000 0.02352 0.02352 3.56545 A1 1.56718 -0.00093 0.00000 -0.01760 0.00049 1.56767 A2 1.59451 -0.00156 0.00000 0.03557 0.02842 1.62293 A3 3.05100 -0.00275 0.00000 -0.08072 -0.09666 2.95434 A4 2.35570 -0.00356 0.00000 -0.07231 -0.10636 2.24934 A5 1.50449 -0.00105 0.00000 -0.01466 0.00115 1.50564 A6 1.78564 0.00135 0.00000 -0.00091 0.00509 1.79073 A7 1.63683 0.00430 0.00000 0.03749 0.02709 1.66392 A8 1.72935 0.00416 0.00000 -0.00926 -0.01255 1.71680 A9 2.20707 0.00004 0.00000 -0.01561 -0.01477 2.19230 A10 1.90795 0.00037 0.00000 -0.01164 -0.01395 1.89401 A11 2.13340 0.00028 0.00000 -0.00242 -0.00135 2.13205 A12 2.07250 0.00006 0.00000 0.01322 0.01098 2.08348 A13 1.89880 0.00033 0.00000 0.00472 0.00489 1.90369 A14 2.09037 0.00066 0.00000 -0.00361 -0.00409 2.08627 A15 1.98574 -0.00010 0.00000 0.00112 0.00076 1.98650 A16 2.13202 0.00203 0.00000 0.01959 0.00403 2.13605 A17 2.05843 -0.00153 0.00000 -0.00938 0.00515 2.06358 A18 1.88929 -0.00038 0.00000 -0.00176 -0.00135 1.88794 D1 3.03404 0.00120 0.00000 0.50200 0.49401 -2.75514 D2 0.71083 0.00010 0.00000 0.52782 0.52055 1.23138 D3 2.34376 -0.00132 0.00000 -0.02159 -0.01693 2.32683 D4 0.02056 -0.00242 0.00000 0.00423 0.00962 0.03017 D5 -0.24443 0.00197 0.00000 -0.05884 -0.05464 -0.29907 D6 -2.56763 0.00087 0.00000 -0.03302 -0.02809 -2.59573 D7 -1.22526 -0.00134 0.00000 -0.06246 -0.04272 -1.26798 D8 1.04810 -0.00135 0.00000 -0.06779 -0.04831 0.99979 D9 -3.01046 0.00017 0.00000 -0.00354 -0.00537 -3.01583 D10 -0.73710 0.00016 0.00000 -0.00887 -0.01096 -0.74806 D11 0.54046 -0.00053 0.00000 -0.04634 -0.05032 0.49014 D12 2.81382 -0.00054 0.00000 -0.05167 -0.05591 2.75791 D13 0.09284 -0.00099 0.00000 -0.00281 -0.00322 0.08962 D14 -2.32918 -0.00098 0.00000 -0.01461 -0.01494 -2.34412 D15 2.55874 0.00025 0.00000 0.02517 0.02371 2.58245 D16 0.13672 0.00026 0.00000 0.01336 0.01199 0.14871 Item Value Threshold Converged? Maximum Force 0.007015 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.173267 0.001800 NO RMS Displacement 0.052591 0.001200 NO Predicted change in Energy=-4.269948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:44:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.976653 0.321676 0.090794 2 17 0 -1.230004 -1.713150 -0.905645 3 17 0 -3.106642 0.190296 0.884366 4 17 0 1.219782 0.042825 0.367829 5 6 0 -1.001443 2.157781 0.689029 6 6 0 -0.938320 2.023578 -0.699268 7 17 0 0.317235 2.982064 1.646977 8 1 0 -1.951330 2.351864 1.158459 9 17 0 0.531433 2.537072 -1.670562 10 17 0 -2.480867 2.430976 -1.706450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.279824 0.000000 3 Cl 2.276811 3.216989 0.000000 4 Cl 2.231330 3.272099 4.359645 0.000000 5 C 1.931264 4.192772 2.888082 3.083837 0.000000 6 C 1.876736 3.753773 3.251221 3.117608 1.396196 7 Cl 3.342681 5.563710 4.483133 3.330156 1.826477 8 H 2.492301 4.615754 2.466222 4.001588 1.077180 9 Cl 3.206973 4.663920 5.026988 3.293954 2.839233 10 Cl 3.153076 4.402241 3.482035 4.868336 2.828718 6 7 8 9 10 6 C 0.000000 7 Cl 2.828424 0.000000 8 H 2.141287 2.404618 0.000000 9 Cl 1.835010 3.354097 3.768524 0.000000 10 Cl 1.886753 4.402106 2.914510 3.014381 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5990095 0.4739343 0.4133939 Leave Link 202 at Sat Feb 6 19:44:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1532.0488934043 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:44:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:44:19 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:44:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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= -4325.82825599384 Leave Link 401 at Sat Feb 6 19:44:21 2010, MaxMem= 33554432 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64532122053 DIIS: error= 6.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64532122053 IErMin= 1 ErrMin= 6.31D-03 ErrMax= 6.31D-03 EMaxC= 1.00D-01 BMatC= 8.46D-03 BMatP= 8.46D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 GapD= 0.100 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.27D-03 MaxDP=1.81D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 4.48D-04 CP: 1.00D+00 E= -4325.64679827463 Delta-E= -0.001477054100 Rises=F Damp=T DIIS: error= 3.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64679827463 IErMin= 2 ErrMin= 3.16D-03 ErrMax= 3.16D-03 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 8.46D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02 Coeff-Com: -0.914D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.885D+00 0.189D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.34D-04 MaxDP=1.15D-02 DE=-1.48D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.71D-04 CP: 9.99D-01 2.03D+00 E= -4325.64353759700 Delta-E= 0.003260677631 Rises=F Damp=F DIIS: error= 1.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64679827463 IErMin= 2 ErrMin= 3.16D-03 ErrMax= 1.44D-02 EMaxC= 1.00D-01 BMatC= 9.17D-03 BMatP= 2.20D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.840D+00 0.160D+00 Coeff: 0.000D+00 0.840D+00 0.160D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.86D-04 MaxDP=1.48D-02 DE= 3.26D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.54D-04 CP: 1.00D+00 2.14D+00 -2.77D-01 E= -4325.64648513591 Delta-E= -0.002947538913 Rises=F Damp=F DIIS: error= 9.46D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.64679827463 IErMin= 2 ErrMin= 3.16D-03 ErrMax= 9.46D-03 EMaxC= 1.00D-01 BMatC= 3.89D-03 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.32D-02 WtEn= 9.07D-01 Coeff-Com: -0.373D+00 0.737D+00 0.291D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.373D+00 0.627D+00 Coeff: -0.348D-01 0.687D-01 0.365D+00 0.601D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.91D-04 MaxDP=1.13D-02 DE=-2.95D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 8.38D-05 CP: 1.00D+00 2.19D+00 3.80D-01 1.90D-01 E= -4325.64828902744 Delta-E= -0.001803891528 Rises=F Damp=F DIIS: error= 3.29D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64828902744 IErMin= 2 ErrMin= 3.16D-03 ErrMax= 3.29D-03 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02 Coeff-Com: 0.229D+00-0.460D+00 0.166D+00 0.505D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.224D+00 0.776D+00 Coeff: 0.222D+00-0.445D+00 0.161D+00 0.496D+00 0.567D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=4.41D-03 DE=-1.80D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 1.00D+00 2.22D+00 2.57D-01 6.97D-01 7.73D-01 E= -4325.64859542138 Delta-E= -0.000306393944 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64859542138 IErMin= 6 ErrMin= 7.41D-05 ErrMax= 7.41D-05 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 5.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D+00-0.431D+00 0.207D-01 0.203D+00 0.344D+00 0.647D+00 Coeff: 0.216D+00-0.431D+00 0.207D-01 0.203D+00 0.344D+00 0.647D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=6.07D-04 DE=-3.06D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 9.62D-06 CP: 1.00D+00 2.23D+00 2.67D-01 7.46D-01 9.29D-01 CP: 8.65D-01 E= -4325.64859828256 Delta-E= -0.000002861174 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64859828256 IErMin= 7 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-01-0.123D+00-0.933D-02 0.297D-01 0.827D-01 0.312D+00 Coeff-Com: 0.646D+00 Coeff: 0.621D-01-0.123D+00-0.933D-02 0.297D-01 0.827D-01 0.312D+00 Coeff: 0.646D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=9.80D-06 MaxDP=2.40D-04 DE=-2.86D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 4.79D-06 CP: 1.00D+00 2.23D+00 2.68D-01 7.62D-01 9.67D-01 CP: 9.91D-01 9.54D-01 E= -4325.64859859194 Delta-E= -0.000000309382 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64859859194 IErMin= 8 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 6.86D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-02 0.142D-01-0.116D-01-0.281D-01-0.240D-01 0.552D-01 Coeff-Com: 0.418D+00 0.583D+00 Coeff: -0.700D-02 0.142D-01-0.116D-01-0.281D-01-0.240D-01 0.552D-01 Coeff: 0.418D+00 0.583D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=9.79D-05 DE=-3.09D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 2.24D+00 2.70D-01 7.69D-01 9.89D-01 CP: 1.06D+00 1.17D+00 8.36D-01 E= -4325.64859873188 Delta-E= -0.000000139943 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64859873188 IErMin= 9 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 6.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.237D-01-0.199D-02-0.149D-01-0.220D-01-0.472D-01 Coeff-Com: -0.203D-01 0.175D+00 0.919D+00 Coeff: -0.119D-01 0.237D-01-0.199D-02-0.149D-01-0.220D-01-0.472D-01 Coeff: -0.203D-01 0.175D+00 0.919D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=5.67D-05 DE=-1.40D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 9.65D-07 CP: 1.00D+00 2.24D+00 2.72D-01 7.72D-01 1.00D+00 CP: 1.10D+00 1.30D+00 1.09D+00 1.25D+00 E= -4325.64859876946 Delta-E= -0.000000037580 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64859876946 IErMin=10 ErrMin= 7.35D-06 ErrMax= 7.35D-06 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.718D-02 0.759D-03-0.207D-02-0.636D-02-0.329D-01 Coeff-Com: -0.789D-01-0.614D-02 0.472D+00 0.650D+00 Coeff: -0.361D-02 0.718D-02 0.759D-03-0.207D-02-0.636D-02-0.329D-01 Coeff: -0.789D-01-0.614D-02 0.472D+00 0.650D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.76D-05 DE=-3.76D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 2.24D+00 2.72D-01 7.74D-01 1.01D+00 CP: 1.11D+00 1.34D+00 1.17D+00 1.53D+00 1.13D+00 E= -4325.64859877818 Delta-E= -0.000000008724 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64859877818 IErMin=11 ErrMin= 4.85D-06 ErrMax= 4.85D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 3.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.516D-02 0.698D-03 0.402D-02 0.423D-02 0.329D-02 Coeff-Com: -0.169D-01-0.503D-01-0.122D+00 0.187D+00 0.993D+00 Coeff: 0.258D-02-0.516D-02 0.698D-03 0.402D-02 0.423D-02 0.329D-02 Coeff: -0.169D-01-0.503D-01-0.122D+00 0.187D+00 0.993D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=2.52D-05 DE=-8.72D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 2.24D+00 2.71D-01 7.74D-01 1.01D+00 CP: 1.11D+00 1.37D+00 1.24D+00 1.74D+00 1.59D+00 CP: 1.38D+00 E= -4325.64859878219 Delta-E= -0.000000004007 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64859878219 IErMin=12 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.322D-02 0.409D-05 0.154D-02 0.302D-02 0.115D-01 Coeff-Com: 0.207D-01-0.137D-01-0.183D+00-0.153D+00 0.329D+00 0.986D+00 Coeff: 0.162D-02-0.322D-02 0.409D-05 0.154D-02 0.302D-02 0.115D-01 Coeff: 0.207D-01-0.137D-01-0.183D+00-0.153D+00 0.329D+00 0.986D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=1.59D-05 DE=-4.01D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 2.24D+00 2.71D-01 7.74D-01 1.01D+00 CP: 1.12D+00 1.38D+00 1.28D+00 1.87D+00 1.90D+00 CP: 1.90D+00 1.35D+00 E= -4325.64859878334 Delta-E= -0.000000001148 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64859878334 IErMin=13 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-04-0.171D-03-0.215D-03-0.413D-03 0.535D-03 0.676D-02 Coeff-Com: 0.203D-01 0.628D-02-0.841D-01-0.166D+00-0.872D-01 0.634D+00 Coeff-Com: 0.670D+00 Coeff: 0.878D-04-0.171D-03-0.215D-03-0.413D-03 0.535D-03 0.676D-02 Coeff: 0.203D-01 0.628D-02-0.841D-01-0.166D+00-0.872D-01 0.634D+00 Coeff: 0.670D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=7.04D-06 DE=-1.15D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 5.01D-08 CP: 1.00D+00 2.24D+00 2.71D-01 7.74D-01 1.01D+00 CP: 1.12D+00 1.39D+00 1.29D+00 1.92D+00 2.04D+00 CP: 2.13D+00 1.75D+00 9.50D-01 E= -4325.64859878357 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64859878357 IErMin=14 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.431D-03-0.703D-04-0.347D-03-0.292D-03 0.122D-03 Coeff-Com: 0.242D-02 0.329D-02 0.590D-02-0.226D-01-0.717D-01 0.393D-01 Coeff-Com: 0.167D+00 0.876D+00 Coeff: -0.216D-03 0.431D-03-0.703D-04-0.347D-03-0.292D-03 0.122D-03 Coeff: 0.242D-02 0.329D-02 0.590D-02-0.226D-01-0.717D-01 0.393D-01 Coeff: 0.167D+00 0.876D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=1.38D-06 DE=-2.26D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 2.24D+00 2.71D-01 7.74D-01 1.01D+00 CP: 1.12D+00 1.39D+00 1.29D+00 1.93D+00 2.07D+00 CP: 2.19D+00 1.87D+00 1.11D+00 1.11D+00 E= -4325.64859878358 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64859878358 IErMin=15 ErrMin= 5.21D-08 ErrMax= 5.21D-08 EMaxC= 1.00D-01 BMatC= 7.05D-13 BMatP= 2.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-04 0.194D-03 0.395D-05-0.717D-04-0.195D-03-0.100D-02 Coeff-Com: -0.221D-02 0.697D-03 0.156D-01 0.168D-01-0.167D-01-0.787D-01 Coeff-Com: -0.397D-01 0.376D+00 0.729D+00 Coeff: -0.976D-04 0.194D-03 0.395D-05-0.717D-04-0.195D-03-0.100D-02 Coeff: -0.221D-02 0.697D-03 0.156D-01 0.168D-01-0.167D-01-0.787D-01 Coeff: -0.397D-01 0.376D+00 0.729D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=2.98D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 6.95D-09 CP: 1.00D+00 2.24D+00 2.71D-01 7.74D-01 1.01D+00 CP: 1.12D+00 1.39D+00 1.29D+00 1.93D+00 2.08D+00 CP: 2.20D+00 1.91D+00 1.16D+00 1.26D+00 9.44D-01 E= -4325.64859878358 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 6.07D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4325.64859878358 IErMin=15 ErrMin= 5.21D-08 ErrMax= 6.07D-08 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 7.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-05 0.490D-05 0.109D-04 0.187D-04-0.243D-04-0.360D-03 Coeff-Com: -0.111D-02-0.313D-04 0.428D-02 0.875D-02 0.363D-02-0.309D-01 Coeff-Com: -0.376D-01 0.242D-03 0.249D+00 0.805D+00 Coeff: -0.254D-05 0.490D-05 0.109D-04 0.187D-04-0.243D-04-0.360D-03 Coeff: -0.111D-02-0.313D-04 0.428D-02 0.875D-02 0.363D-02-0.309D-01 Coeff: -0.376D-01 0.242D-03 0.249D+00 0.805D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=8.93D-08 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64859878 A.U. after 16 cycles Convg = 0.8966D-08 -V/T = 2.0036 KE= 4.310174359518D+03 PE=-1.337594426078D+04 EE= 3.208072409072D+03 Leave Link 502 at Sat Feb 6 19:45:02 2010, MaxMem= 33554432 cpu: 40.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:45:02 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:45:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:45:09 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.66215804D+00 4.12620842D-01 2.76489764D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000411200 0.008936922 -0.001123175 2 17 0.000524821 -0.001772891 -0.003912028 3 17 0.001039824 -0.001014068 0.002423953 4 17 0.000059118 -0.003665782 0.002952352 5 6 -0.002604007 0.001459477 0.011584872 6 6 -0.002241535 -0.004880984 -0.016926479 7 17 0.002300313 0.001010728 0.000862331 8 1 -0.000920837 0.001373761 -0.001355598 9 17 -0.003727153 0.000727908 0.001173150 10 17 0.005980656 -0.002175069 0.004320621 ------------------------------------------------------------------- Cartesian Forces: Max 0.016926479 RMS 0.004744236 Leave Link 716 at Sat Feb 6 19:45:09 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 0.011448819 RMS 0.003347063 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 = .33471D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -8.60D-04 DEPred=-4.27D-04 R= 2.01D+00 SS= 1.41D+00 RLast= 7.45D-01 DXNew= 3.1290D+00 2.2350D+00 Trust test= 2.01D+00 RLast= 7.45D-01 DXMaxT set to 2.23D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.01665 0.03118 0.04567 0.04680 Eigenvalues --- 0.05464 0.07070 0.07746 0.09084 0.10574 Eigenvalues --- 0.11392 0.11876 0.13984 0.15668 0.18604 Eigenvalues --- 0.19318 0.22036 0.26256 0.26673 0.29293 Eigenvalues --- 0.30180 0.34018 0.37314 2.203791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.22881693D-04 EMin= 1.30268281D-03 Quartic linear search produced a step of 0.14558. Iteration 1 RMS(Cart)= 0.03803580 RMS(Int)= 0.01834164 Iteration 2 RMS(Cart)= 0.00988246 RMS(Int)= 0.00520637 Iteration 3 RMS(Cart)= 0.00086100 RMS(Int)= 0.00518471 Iteration 4 RMS(Cart)= 0.00000908 RMS(Int)= 0.00518470 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00518470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30824 0.00323 -0.00211 -0.00378 -0.00590 4.30234 R2 4.30255 -0.00007 0.00022 -0.00851 -0.00829 4.29426 R3 4.21660 0.00089 -0.00248 -0.00551 -0.00799 4.20861 R4 3.64956 0.00151 -0.00168 -0.00527 -0.00536 3.64420 R5 3.54652 -0.00369 0.00215 0.00688 0.01070 3.55721 R6 2.63843 0.01145 -0.00248 0.00264 -0.00429 2.63414 R7 3.45154 0.00257 -0.00199 -0.00783 -0.00982 3.44172 R8 2.03558 0.00047 -0.00004 0.00052 0.00047 2.03605 R9 3.46767 -0.00341 0.00105 0.00694 0.00799 3.47565 R10 3.56545 -0.00766 0.00342 0.01068 0.01410 3.57955 A1 1.56767 0.00004 0.00007 0.00551 0.01669 1.58436 A2 1.62293 -0.00217 0.00414 0.01304 0.01003 1.63296 A3 2.95434 -0.00267 -0.01407 -0.05336 -0.07518 2.87916 A4 2.24934 -0.00588 -0.01548 -0.06047 -0.08776 2.16158 A5 1.50564 -0.00016 0.00017 0.00286 0.01254 1.51818 A6 1.79073 0.00310 0.00074 0.00702 0.01166 1.80239 A7 1.66392 0.00475 0.00394 0.00994 0.00611 1.67004 A8 1.71680 0.00757 -0.00183 0.00493 0.00014 1.71694 A9 2.19230 0.00200 -0.00215 -0.00219 -0.00358 2.18872 A10 1.89401 0.00008 -0.00203 -0.00771 -0.01109 1.88292 A11 2.13205 0.00211 -0.00020 0.00061 0.00081 2.13287 A12 2.08348 -0.00145 0.00160 0.00478 0.00551 2.08899 A13 1.90369 -0.00019 0.00071 0.00009 0.00086 1.90456 A14 2.08627 0.00231 -0.00060 -0.00201 -0.00261 2.08366 A15 1.98650 -0.00128 0.00011 -0.00112 -0.00119 1.98532 A16 2.13605 0.00102 0.00059 0.01457 0.00555 2.14160 A17 2.06358 -0.00097 0.00075 -0.00874 0.00130 2.06488 A18 1.88794 -0.00064 -0.00020 -0.00033 -0.00041 1.88753 D1 -2.75514 0.00157 0.07192 0.15034 0.21591 -2.53924 D2 1.23138 -0.00038 0.07578 0.16224 0.23199 1.46337 D3 2.32683 -0.00338 -0.00246 -0.01058 -0.00948 2.31735 D4 0.03017 -0.00533 0.00140 0.00132 0.00660 0.03678 D5 -0.29907 0.00566 -0.00795 -0.00687 -0.01168 -0.31075 D6 -2.59573 0.00371 -0.00409 0.00504 0.00440 -2.59132 D7 -1.26798 -0.00040 -0.00622 0.00229 0.00803 -1.25995 D8 0.99979 -0.00038 -0.00703 -0.00157 0.00337 1.00315 D9 -3.01583 -0.00094 -0.00078 0.01135 0.00923 -3.00660 D10 -0.74806 -0.00092 -0.00160 0.00748 0.00456 -0.74350 D11 0.49014 0.00137 -0.00733 0.00540 -0.00406 0.48608 D12 2.75791 0.00140 -0.00814 0.00153 -0.00873 2.74918 D13 0.08962 -0.00215 -0.00047 0.00573 0.00504 0.09466 D14 -2.34412 -0.00095 -0.00218 -0.00246 -0.00507 -2.34919 D15 2.58245 -0.00143 0.00345 0.01551 0.01831 2.60077 D16 0.14871 -0.00022 0.00174 0.00731 0.00821 0.15692 Item Value Threshold Converged? Maximum Force 0.011449 0.000450 NO RMS Force 0.003347 0.000300 NO Maximum Displacement 0.171531 0.001800 NO RMS Displacement 0.042756 0.001200 NO Predicted change in Energy=-3.580568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:45:09 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.976355 0.320034 0.133307 2 17 0 -1.233408 -1.639820 -0.996415 3 17 0 -3.101417 0.177840 0.925647 4 17 0 1.216445 0.038251 0.402032 5 6 0 -1.001213 2.166524 0.688909 6 6 0 -0.936130 2.010073 -0.694680 7 17 0 0.312554 3.001757 1.634145 8 1 0 -1.951055 2.357437 1.160295 9 17 0 0.537661 2.496684 -1.681565 10 17 0 -2.483891 2.396203 -1.716147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.276703 0.000000 3 Cl 2.272424 3.238467 0.000000 4 Cl 2.227103 3.282279 4.351734 0.000000 5 C 1.928429 4.169231 2.902029 3.087046 0.000000 6 C 1.882396 3.674389 3.266651 3.118403 1.393927 7 Cl 3.332483 5.554645 4.486834 3.334291 1.821282 8 H 2.481080 4.598313 2.475689 3.998331 1.077429 9 Cl 3.213069 4.551569 5.041576 3.293329 2.845397 10 Cl 3.162850 4.286164 3.504504 4.872280 2.834675 6 7 8 9 10 6 C 0.000000 7 Cl 2.822423 0.000000 8 H 2.142818 2.400752 0.000000 9 Cl 1.839237 3.361503 3.780115 0.000000 10 Cl 1.894217 4.405821 2.925634 3.023421 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5956220 0.4742038 0.4196569 Leave Link 202 at Sat Feb 6 19:45:09 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1533.1193996018 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:45:09 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:45:10 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:45:10 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= -4325.82777511215 Leave Link 401 at Sat Feb 6 19:45:12 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64738621341 DIIS: error= 6.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64738621341 IErMin= 1 ErrMin= 6.11D-03 ErrMax= 6.11D-03 EMaxC= 1.00D-01 BMatC= 4.66D-03 BMatP= 4.66D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 GapD= 0.098 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.95D-04 MaxDP=1.43D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.16D-04 CP: 1.00D+00 E= -4325.64814001576 Delta-E= -0.000753802355 Rises=F Damp=T DIIS: error= 3.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64814001576 IErMin= 2 ErrMin= 3.04D-03 ErrMax= 3.04D-03 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 4.66D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 Coeff-Com: -0.986D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.956D+00 0.196D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.53D-04 MaxDP=8.34D-03 DE=-7.54D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 1.00D+00 2.15D+00 E= -4325.64886881194 Delta-E= -0.000728796180 Rises=F Damp=F DIIS: error= 7.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.64886881194 IErMin= 3 ErrMin= 7.25D-04 ErrMax= 7.25D-04 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03 Coeff-Com: -0.644D+00 0.128D+01 0.365D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.639D+00 0.127D+01 0.370D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=5.33D-03 DE=-7.29D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.21D-05 CP: 1.00D+00 2.21D+00 5.37D-01 E= -4325.64900364691 Delta-E= -0.000134834971 Rises=F Damp=F DIIS: error= 9.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64900364691 IErMin= 3 ErrMin= 7.25D-04 ErrMax= 9.43D-04 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.43D-03 Coeff-Com: -0.483D+00 0.959D+00 0.302D+00 0.223D+00 Coeff-En: 0.000D+00 0.000D+00 0.202D-01 0.980D+00 Coeff: -0.479D+00 0.950D+00 0.299D+00 0.230D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=1.05D-03 DE=-1.35D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.31D-05 CP: 1.00D+00 2.22D+00 5.84D-01 6.05D-01 E= -4325.64901676040 Delta-E= -0.000013113493 Rises=F Damp=F DIIS: error= 6.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64901676040 IErMin= 5 ErrMin= 6.12D-04 ErrMax= 6.12D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 3.84D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03 Coeff-Com: -0.538D-01 0.105D+00 0.589D-01 0.364D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.359D+00 0.641D+00 Coeff: -0.535D-01 0.105D+00 0.585D-01 0.364D+00 0.526D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=5.17D-04 DE=-1.31D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 2.25D+00 6.25D-01 9.24D-01 7.61D-01 E= -4325.64902657452 Delta-E= -0.000009814117 Rises=F Damp=F DIIS: error= 4.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64902657452 IErMin= 6 ErrMin= 4.73D-05 ErrMax= 4.73D-05 EMaxC= 1.00D-01 BMatC= 9.41D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D+00-0.221D+00-0.511D-01 0.198D+00 0.380D+00 0.582D+00 Coeff: 0.111D+00-0.221D+00-0.511D-01 0.198D+00 0.380D+00 0.582D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=3.52D-04 DE=-9.81D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 6.22D-06 CP: 1.00D+00 2.26D+00 6.57D-01 1.09D+00 9.22D-01 CP: 7.89D-01 E= -4325.64902814392 Delta-E= -0.000001569393 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64902814392 IErMin= 7 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 9.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-01-0.124D+00-0.319D-01 0.547D-01 0.144D+00 0.290D+00 Coeff-Com: 0.605D+00 Coeff: 0.624D-01-0.124D+00-0.319D-01 0.547D-01 0.144D+00 0.290D+00 Coeff: 0.605D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=1.45D-04 DE=-1.57D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.94D-06 CP: 1.00D+00 2.27D+00 6.73D-01 1.12D+00 9.76D-01 CP: 8.84D-01 9.66D-01 E= -4325.64902831312 Delta-E= -0.000000169202 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64902831312 IErMin= 8 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 8.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-02 0.158D-01 0.193D-02-0.495D-01-0.695D-01-0.749D-01 Coeff-Com: 0.308D+00 0.876D+00 Coeff: -0.788D-02 0.158D-01 0.193D-02-0.495D-01-0.695D-01-0.749D-01 Coeff: 0.308D+00 0.876D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=7.84D-05 DE=-1.69D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 2.27D+00 6.81D-01 1.16D+00 1.03D+00 CP: 9.53D-01 1.29D+00 1.11D+00 E= -4325.64902836488 Delta-E= -0.000000051767 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64902836488 IErMin= 8 ErrMin= 5.25D-06 ErrMax= 9.93D-06 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-02 0.148D-01 0.285D-02-0.168D-01-0.410D-01-0.436D-01 Coeff-Com: 0.592D-01 0.281D+00 0.751D+00 Coeff: -0.744D-02 0.148D-01 0.285D-02-0.168D-01-0.410D-01-0.436D-01 Coeff: 0.592D-01 0.281D+00 0.751D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.28D-05 DE=-5.18D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 1.00D+00 2.27D+00 6.81D-01 1.16D+00 1.02D+00 CP: 9.74D-01 1.34D+00 1.24D+00 1.07D+00 E= -4325.64902837105 Delta-E= -0.000000006170 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64902837105 IErMin=10 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 5.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.464D-02 0.112D-02-0.140D-02-0.795D-02-0.988D-02 Coeff-Com: -0.108D-01 0.763D-02 0.337D+00 0.682D+00 Coeff: -0.233D-02 0.464D-02 0.112D-02-0.140D-02-0.795D-02-0.988D-02 Coeff: -0.108D-01 0.763D-02 0.337D+00 0.682D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=7.17D-06 DE=-6.17D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 2.27D+00 6.81D-01 1.17D+00 1.02D+00 CP: 9.77D-01 1.36D+00 1.27D+00 1.23D+00 1.08D+00 E= -4325.64902837176 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64902837176 IErMin=10 ErrMin= 1.79D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 3.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.249D-02-0.298D-03 0.263D-02 0.101D-01 0.688D-02 Coeff-Com: -0.194D-01-0.715D-01-0.983D-01 0.216D+00 0.955D+00 Coeff: 0.124D-02-0.249D-02-0.298D-03 0.263D-02 0.101D-01 0.688D-02 Coeff: -0.194D-01-0.715D-01-0.983D-01 0.216D+00 0.955D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=5.60D-06 DE=-7.09D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 8.98D-08 CP: 1.00D+00 2.27D+00 6.81D-01 1.16D+00 1.03D+00 CP: 9.79D-01 1.38D+00 1.30D+00 1.34D+00 1.42D+00 CP: 1.38D+00 E= -4325.64902837223 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64902837223 IErMin=12 ErrMin= 6.12D-07 ErrMax= 6.12D-07 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.109D-02-0.210D-03 0.820D-03 0.194D-02 0.240D-02 Coeff-Com: -0.105D-02-0.632D-02-0.708D-01-0.953D-01 0.759D-01 0.109D+01 Coeff: 0.548D-03-0.109D-02-0.210D-03 0.820D-03 0.194D-02 0.240D-02 Coeff: -0.105D-02-0.632D-02-0.708D-01-0.953D-01 0.759D-01 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.87D-06 DE=-4.67D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 2.27D+00 6.81D-01 1.16D+00 1.03D+00 CP: 9.79D-01 1.38D+00 1.31D+00 1.38D+00 1.58D+00 CP: 1.77D+00 1.65D+00 E= -4325.64902837233 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64902837233 IErMin=13 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 6.03D-12 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-04 0.189D-03-0.259D-04-0.205D-03-0.200D-02-0.685D-03 Coeff-Com: 0.472D-02 0.160D-01-0.508D-02-0.997D-01-0.221D+00 0.488D+00 Coeff-Com: 0.821D+00 Coeff: -0.938D-04 0.189D-03-0.259D-04-0.205D-03-0.200D-02-0.685D-03 Coeff: 0.472D-02 0.160D-01-0.508D-02-0.997D-01-0.221D+00 0.488D+00 Coeff: 0.821D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.93D-08 MaxDP=2.08D-06 DE=-9.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 2.27D+00 6.81D-01 1.16D+00 1.03D+00 CP: 9.80D-01 1.38D+00 1.31D+00 1.40D+00 1.66D+00 CP: 1.97D+00 2.14D+00 1.27D+00 E= -4325.64902837236 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64902837236 IErMin=14 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 8.80D-13 BMatP= 6.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.443D-03 0.515D-04-0.360D-03-0.138D-02-0.987D-03 Coeff-Com: 0.249D-02 0.824D-02 0.216D-01-0.110D-01-0.117D+00-0.145D+00 Coeff-Com: 0.361D+00 0.881D+00 Coeff: -0.222D-03 0.443D-03 0.515D-04-0.360D-03-0.138D-02-0.987D-03 Coeff: 0.249D-02 0.824D-02 0.216D-01-0.110D-01-0.117D+00-0.145D+00 Coeff: 0.361D+00 0.881D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=1.11D-06 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 9.26D-09 CP: 1.00D+00 2.27D+00 6.81D-01 1.16D+00 1.03D+00 CP: 9.80D-01 1.38D+00 1.31D+00 1.40D+00 1.69D+00 CP: 2.08D+00 2.42D+00 1.66D+00 1.14D+00 E= -4325.64902837238 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 5.45D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64902837238 IErMin=15 ErrMin= 5.45D-08 ErrMax= 5.45D-08 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 8.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.222D-03 0.364D-04-0.185D-03-0.403D-03-0.430D-03 Coeff-Com: 0.549D-03 0.191D-02 0.127D-01 0.995D-02-0.280D-01-0.157D+00 Coeff-Com: 0.527D-01 0.451D+00 0.657D+00 Coeff: -0.111D-03 0.222D-03 0.364D-04-0.185D-03-0.403D-03-0.430D-03 Coeff: 0.549D-03 0.191D-02 0.127D-01 0.995D-02-0.280D-01-0.157D+00 Coeff: 0.527D-01 0.451D+00 0.657D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=3.26D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 3.85D-09 CP: 1.00D+00 2.27D+00 6.81D-01 1.16D+00 1.03D+00 CP: 9.80D-01 1.38D+00 1.31D+00 1.40D+00 1.70D+00 CP: 2.10D+00 2.51D+00 1.77D+00 1.33D+00 9.60D-01 E= -4325.64902837237 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4325.64902837238 IErMin=16 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 2.41D-14 BMatP= 3.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-05-0.114D-04 0.296D-05 0.160D-04 0.139D-03 0.672D-04 Coeff-Com: -0.374D-03-0.980D-03-0.214D-03 0.562D-02 0.141D-01-0.217D-01 Coeff-Com: -0.573D-01-0.287D-01 0.235D+00 0.854D+00 Coeff: 0.567D-05-0.114D-04 0.296D-05 0.160D-04 0.139D-03 0.672D-04 Coeff: -0.374D-03-0.980D-03-0.214D-03 0.562D-02 0.141D-01-0.217D-01 Coeff: -0.573D-01-0.287D-01 0.235D+00 0.854D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.68D-09 MaxDP=1.20D-07 DE= 1.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64902837 A.U. after 16 cycles Convg = 0.6679D-08 -V/T = 2.0036 KE= 4.310164508894D+03 PE=-1.337808389687D+04 EE= 3.209150960007D+03 Leave Link 502 at Sat Feb 6 19:45:51 2010, MaxMem= 33554432 cpu: 38.8 (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 19:45:51 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:45:51 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:45:58 2010, MaxMem= 33554432 cpu: 6.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.67764930D+00 3.84846430D-01 3.34301368D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000684822 0.011039413 -0.005615309 2 17 0.000273270 -0.002629255 -0.003664215 3 17 0.001443541 -0.001184869 0.003110284 4 17 0.000482296 -0.004001530 0.004006367 5 6 -0.003564626 0.000348194 0.013929781 6 6 -0.003091924 -0.006160463 -0.019726891 7 17 0.003884206 0.002365882 0.001834743 8 1 -0.001256171 0.002224348 -0.002224384 9 17 -0.005379127 0.000545015 0.002458377 10 17 0.007893357 -0.002546735 0.005891246 ------------------------------------------------------------------- Cartesian Forces: Max 0.019726891 RMS 0.005880948 Leave Link 716 at Sat Feb 6 19:45:58 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012202074 RMS 0.004006207 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 = .40062D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.30D-04 DEPred=-3.58D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 3.41D-01 DXNew= 3.7588D+00 1.0236D+00 Trust test= 1.20D+00 RLast= 3.41D-01 DXMaxT set to 2.23D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.01713 0.03148 0.04475 0.04661 Eigenvalues --- 0.05419 0.06947 0.07350 0.08844 0.09943 Eigenvalues --- 0.11372 0.11725 0.13304 0.15441 0.18530 Eigenvalues --- 0.19442 0.21803 0.26049 0.26641 0.29237 Eigenvalues --- 0.30399 0.34381 0.37324 1.465371000.00000 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=-1.14294286D-03 EMin= 2.74389221D-03 Quartic linear search produced a step of 0.26429. Iteration 1 RMS(Cart)= 0.05542404 RMS(Int)= 0.00874358 Iteration 2 RMS(Cart)= 0.00568356 RMS(Int)= 0.00354606 Iteration 3 RMS(Cart)= 0.00026431 RMS(Int)= 0.00354393 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00354393 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00354393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30234 0.00405 -0.00156 -0.00474 -0.00630 4.29604 R2 4.29426 -0.00019 -0.00219 -0.02478 -0.02697 4.26729 R3 4.20861 0.00147 -0.00211 0.00343 0.00132 4.20993 R4 3.64420 0.00257 -0.00142 0.00262 0.00184 3.64605 R5 3.55721 -0.00515 0.00283 0.00429 0.00777 3.56498 R6 2.63414 0.01220 -0.00113 0.01257 0.00967 2.64381 R7 3.44172 0.00484 -0.00259 -0.00085 -0.00344 3.43828 R8 2.03605 0.00053 0.00012 0.00139 0.00151 2.03756 R9 3.47565 -0.00549 0.00211 0.00762 0.00973 3.48538 R10 3.57955 -0.01014 0.00373 0.01009 0.01382 3.59337 A1 1.58436 0.00060 0.00441 0.01953 0.03293 1.61729 A2 1.63296 -0.00229 0.00265 0.01671 0.01409 1.64705 A3 2.87916 -0.00190 -0.01987 -0.04894 -0.07265 2.80651 A4 2.16158 -0.00575 -0.02319 -0.06060 -0.08775 2.07383 A5 1.51818 0.00053 0.00331 0.00827 0.01851 1.53669 A6 1.80239 0.00395 0.00308 0.01749 0.02370 1.82610 A7 1.67004 0.00474 0.00162 -0.00591 -0.00988 1.66016 A8 1.71694 0.00879 0.00004 0.01412 0.01196 1.72891 A9 2.18872 0.00277 -0.00095 0.01470 0.01441 2.20312 A10 1.88292 0.00047 -0.00293 -0.00583 -0.00959 1.87333 A11 2.13287 0.00278 0.00022 0.00196 0.00216 2.13502 A12 2.08899 -0.00214 0.00146 -0.00104 0.00017 2.08917 A13 1.90456 -0.00038 0.00023 -0.00530 -0.00497 1.89959 A14 2.08366 0.00232 -0.00069 -0.00352 -0.00407 2.07959 A15 1.98532 -0.00153 -0.00031 -0.00179 -0.00228 1.98304 A16 2.14160 0.00000 0.00147 0.02154 0.01635 2.15795 A17 2.06488 -0.00064 0.00034 -0.01874 -0.01183 2.05306 A18 1.88753 -0.00036 -0.00011 0.00168 0.00162 1.88914 D1 -2.53924 0.00161 0.05706 0.12085 0.17247 -2.36676 D2 1.46337 -0.00122 0.06131 0.12120 0.17727 1.64065 D3 2.31735 -0.00389 -0.00251 -0.01556 -0.01518 2.30218 D4 0.03678 -0.00671 0.00175 -0.01520 -0.01037 0.02640 D5 -0.31075 0.00739 -0.00309 0.02730 0.02675 -0.28400 D6 -2.59132 0.00456 0.00116 0.02765 0.03155 -2.55978 D7 -1.25995 0.00002 0.00212 0.03336 0.04359 -1.21636 D8 1.00315 0.00019 0.00089 0.03034 0.03940 1.04255 D9 -3.00660 -0.00153 0.00244 0.01791 0.01968 -2.98692 D10 -0.74350 -0.00136 0.00120 0.01489 0.01549 -0.72801 D11 0.48608 0.00187 -0.00107 0.04770 0.04506 0.53114 D12 2.74918 0.00204 -0.00231 0.04468 0.04087 2.79005 D13 0.09466 -0.00241 0.00133 0.02481 0.02602 0.12068 D14 -2.34919 -0.00063 -0.00134 0.01768 0.01597 -2.33323 D15 2.60077 -0.00213 0.00484 0.01499 0.01950 2.62027 D16 0.15692 -0.00036 0.00217 0.00785 0.00945 0.16637 Item Value Threshold Converged? Maximum Force 0.012202 0.000450 NO RMS Force 0.004006 0.000300 NO Maximum Displacement 0.214194 0.001800 NO RMS Displacement 0.056574 0.001200 NO Predicted change in Energy=-7.165502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:45:58 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.985220 0.315913 0.159269 2 17 0 -1.217535 -1.555928 -1.109762 3 17 0 -3.085992 0.153488 0.971446 4 17 0 1.198442 0.025670 0.491647 5 6 0 -0.994819 2.171312 0.688422 6 6 0 -0.934494 1.995512 -0.698220 7 17 0 0.311716 3.031214 1.617923 8 1 0 -1.944054 2.365542 1.161505 9 17 0 0.534967 2.437936 -1.721306 10 17 0 -2.499819 2.384325 -1.705395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.273367 0.000000 3 Cl 2.258153 3.277905 0.000000 4 Cl 2.227801 3.301955 4.313110 0.000000 5 C 1.929404 4.144320 2.919712 3.074556 0.000000 6 C 1.886508 3.586392 3.287823 3.137750 1.399042 7 Cl 3.344036 5.551644 4.499295 3.329876 1.819461 8 H 2.474837 4.589598 2.496663 3.974795 1.078230 9 Cl 3.217222 4.404112 5.057762 3.340119 2.866727 10 Cl 3.170065 4.186243 3.533512 4.905852 2.835623 6 7 8 9 10 6 C 0.000000 7 Cl 2.826700 0.000000 8 H 2.148188 2.395816 0.000000 9 Cl 1.844386 3.398863 3.802813 0.000000 10 Cl 1.901531 4.400868 2.920333 3.035301 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5881608 0.4743472 0.4256347 Leave Link 202 at Sat Feb 6 19:45:58 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1532.5141614973 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:45:58 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:45:58 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:45:59 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4325.82917146451 Leave Link 401 at Sat Feb 6 19:46:00 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64771363344 DIIS: error= 7.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64771363344 IErMin= 1 ErrMin= 7.55D-03 ErrMax= 7.55D-03 EMaxC= 1.00D-01 BMatC= 5.61D-03 BMatP= 5.61D-03 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 GapD= 0.095 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.05D-03 MaxDP=1.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.72D-04 CP: 1.00D+00 E= -4325.64871730193 Delta-E= -0.001003668492 Rises=F Damp=T DIIS: error= 3.77D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64871730193 IErMin= 2 ErrMin= 3.77D-03 ErrMax= 3.77D-03 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 5.61D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 Coeff-Com: -0.867D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.835D+00 0.183D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.79D-04 MaxDP=1.36D-02 DE=-1.00D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 5.05D-04 CP: 1.00D+00 1.97D+00 E= -4325.64453378380 Delta-E= 0.004183518125 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64871730193 IErMin= 2 ErrMin= 3.77D-03 ErrMax= 1.49D-02 EMaxC= 1.00D-01 BMatC= 9.87D-03 BMatP= 1.47D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.897D+00 0.103D+00 Coeff: 0.000D+00 0.897D+00 0.103D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.14D-04 MaxDP=1.84D-02 DE= 4.18D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 8.63D-05 CP: 9.99D-01 2.07D+00 2.45D-02 E= -4325.64962531976 Delta-E= -0.005091535954 Rises=F Damp=F DIIS: error= 3.66D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64962531976 IErMin= 4 ErrMin= 3.66D-03 ErrMax= 3.66D-03 EMaxC= 1.00D-01 BMatC= 5.77D-04 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: -0.340D+00 0.671D+00 0.177D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.141D+00 0.859D+00 Coeff: -0.328D+00 0.646D+00 0.175D+00 0.506D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.72D-04 MaxDP=3.02D-03 DE=-5.09D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.11D-05 CP: 1.00D+00 2.15D+00 2.35D-01 6.28D-01 E= -4325.64995171194 Delta-E= -0.000326392184 Rises=F Damp=F DIIS: error= 5.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64995171194 IErMin= 5 ErrMin= 5.21D-04 ErrMax= 5.21D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 5.77D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.21D-03 Coeff-Com: 0.479D-01-0.976D-01 0.371D-02 0.167D+00 0.879D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.354D-01 0.965D+00 Coeff: 0.477D-01-0.971D-01 0.370D-02 0.166D+00 0.879D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=3.45D-04 DE=-3.26D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 1.00D+00 2.17D+00 2.20D-01 7.87D-01 1.14D+00 E= -4325.64995966263 Delta-E= -0.000007950685 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64995966263 IErMin= 6 ErrMin= 3.70D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 7.77D-07 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-01-0.173D+00-0.273D-01 0.255D-01 0.559D+00 0.529D+00 Coeff: 0.869D-01-0.173D+00-0.273D-01 0.255D-01 0.559D+00 0.529D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=2.58D-04 DE=-7.95D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 6.46D-06 CP: 1.00D+00 2.18D+00 2.22D-01 8.21D-01 1.30D+00 CP: 8.00D-01 E= -4325.64996101185 Delta-E= -0.000001349225 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64996101185 IErMin= 7 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 7.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-01-0.553D-01-0.109D-01-0.990D-02 0.104D+00 0.184D+00 Coeff-Com: 0.761D+00 Coeff: 0.279D-01-0.553D-01-0.109D-01-0.990D-02 0.104D+00 0.184D+00 Coeff: 0.761D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.44D-06 MaxDP=1.14D-04 DE=-1.35D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 2.18D+00 2.24D-01 8.38D-01 1.36D+00 CP: 9.38D-01 1.24D+00 E= -4325.64996121181 Delta-E= -0.000000199958 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64996121181 IErMin= 8 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 4.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.265D-01 0.288D-02-0.140D-01-0.134D+00-0.824D-01 Coeff-Com: 0.385D+00 0.830D+00 Coeff: -0.132D-01 0.265D-01 0.288D-02-0.140D-01-0.134D+00-0.824D-01 Coeff: 0.385D+00 0.830D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.35D-06 MaxDP=1.13D-04 DE=-2.00D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 2.18D+00 2.24D-01 8.45D-01 1.42D+00 CP: 1.05D+00 1.65D+00 1.38D+00 E= -4325.64996132318 Delta-E= -0.000000111368 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64996132318 IErMin= 9 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.202D-01 0.346D-02-0.368D-03-0.627D-01-0.657D-01 Coeff-Com: -0.863D-01 0.213D+00 0.989D+00 Coeff: -0.101D-01 0.202D-01 0.346D-02-0.368D-03-0.627D-01-0.657D-01 Coeff: -0.863D-01 0.213D+00 0.989D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=8.28D-05 DE=-1.11D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 7.74D-07 CP: 1.00D+00 2.18D+00 2.24D-01 8.51D-01 1.43D+00 CP: 1.12D+00 1.90D+00 1.84D+00 1.44D+00 E= -4325.64996135866 Delta-E= -0.000000035481 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64996135866 IErMin=10 ErrMin= 4.91D-06 ErrMax= 4.91D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.352D-02 0.101D-02 0.253D-02 0.237D-02-0.142D-01 Coeff-Com: -0.111D+00-0.812D-01 0.441D+00 0.758D+00 Coeff: -0.179D-02 0.352D-02 0.101D-02 0.253D-02 0.237D-02-0.142D-01 Coeff: -0.111D+00-0.812D-01 0.441D+00 0.758D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=3.69D-05 DE=-3.55D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.52D-07 CP: 1.00D+00 2.18D+00 2.24D-01 8.50D-01 1.44D+00 CP: 1.14D+00 2.00D+00 2.06D+00 1.75D+00 1.31D+00 E= -4325.64996136735 Delta-E= -0.000000008687 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64996136735 IErMin=11 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-02-0.762D-02-0.104D-02 0.119D-02 0.329D-01 0.216D-01 Coeff-Com: -0.125D-01-0.164D+00-0.301D+00 0.478D+00 0.948D+00 Coeff: 0.381D-02-0.762D-02-0.104D-02 0.119D-02 0.329D-01 0.216D-01 Coeff: -0.125D-01-0.164D+00-0.301D+00 0.478D+00 0.948D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=3.71D-05 DE=-8.69D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 2.18D+00 2.24D-01 8.50D-01 1.44D+00 CP: 1.16D+00 2.09D+00 2.25D+00 2.10D+00 1.95D+00 CP: 1.24D+00 E= -4325.64996137143 Delta-E= -0.000000004089 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64996137143 IErMin=12 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 7.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-03-0.141D-02-0.260D-03-0.391D-05 0.282D-02 0.418D-02 Coeff-Com: 0.109D-01-0.426D-02-0.906D-01-0.427D-01 0.129D+00 0.992D+00 Coeff: 0.708D-03-0.141D-02-0.260D-03-0.391D-05 0.282D-02 0.418D-02 Coeff: 0.109D-01-0.426D-02-0.906D-01-0.427D-01 0.129D+00 0.992D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=7.97D-06 DE=-4.09D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 7.28D-08 CP: 1.00D+00 2.18D+00 2.24D-01 8.50D-01 1.44D+00 CP: 1.16D+00 2.10D+00 2.29D+00 2.17D+00 2.14D+00 CP: 1.44D+00 1.41D+00 E= -4325.64996137170 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64996137170 IErMin=13 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 7.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-03 0.596D-03 0.421D-04-0.201D-03-0.432D-02-0.144D-02 Coeff-Com: 0.898D-02 0.275D-01 0.516D-02-0.117D+00-0.100D+00 0.554D+00 Coeff-Com: 0.628D+00 Coeff: -0.297D-03 0.596D-03 0.421D-04-0.201D-03-0.432D-02-0.144D-02 Coeff: 0.898D-02 0.275D-01 0.516D-02-0.117D+00-0.100D+00 0.554D+00 Coeff: 0.628D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.90D-06 DE=-2.65D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 2.18D+00 2.24D-01 8.50D-01 1.44D+00 CP: 1.16D+00 2.10D+00 2.29D+00 2.19D+00 2.19D+00 CP: 1.53D+00 1.62D+00 9.61D-01 E= -4325.64996137176 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64996137176 IErMin=13 ErrMin= 1.41D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.490D-03 0.667D-04-0.932D-04-0.192D-02-0.125D-02 Coeff-Com: 0.144D-02 0.898D-02 0.184D-01-0.304D-01-0.550D-01 0.124D-01 Coeff-Com: 0.157D+00 0.890D+00 Coeff: -0.246D-03 0.490D-03 0.667D-04-0.932D-04-0.192D-02-0.125D-02 Coeff: 0.144D-02 0.898D-02 0.184D-01-0.304D-01-0.550D-01 0.124D-01 Coeff: 0.157D+00 0.890D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=5.60D-07 DE=-6.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 2.18D+00 2.24D-01 8.50D-01 1.44D+00 CP: 1.16D+00 2.10D+00 2.29D+00 2.19D+00 2.20D+00 CP: 1.56D+00 1.73D+00 1.14D+00 1.19D+00 E= -4325.64996137175 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.64996137176 IErMin=15 ErrMin= 6.10D-08 ErrMax= 6.10D-08 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 1.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-04 0.631D-04 0.136D-04 0.118D-04 0.326D-04-0.142D-03 Coeff-Com: -0.764D-03-0.125D-02 0.500D-02 0.758D-02-0.539D-02-0.744D-01 Coeff-Com: -0.420D-01 0.302D+00 0.809D+00 Coeff: -0.318D-04 0.631D-04 0.136D-04 0.118D-04 0.326D-04-0.142D-03 Coeff: -0.764D-03-0.125D-02 0.500D-02 0.758D-02-0.539D-02-0.744D-01 Coeff: -0.420D-01 0.302D+00 0.809D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.92D-07 DE= 1.82D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 4.92D-09 CP: 1.00D+00 2.18D+00 2.24D-01 8.50D-01 1.44D+00 CP: 1.16D+00 2.10D+00 2.29D+00 2.19D+00 2.21D+00 CP: 1.57D+00 1.76D+00 1.20D+00 1.38D+00 1.13D+00 E= -4325.64996137175 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4325.64996137176 IErMin=16 ErrMin= 3.81D-08 ErrMax= 3.81D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 2.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-04-0.674D-04-0.846D-05 0.240D-04 0.317D-03 0.192D-03 Coeff-Com: -0.491D-03-0.176D-02-0.191D-02 0.774D-02 0.733D-02-0.223D-01 Coeff-Com: -0.383D-01-0.666D-01 0.276D+00 0.840D+00 Coeff: 0.337D-04-0.674D-04-0.846D-05 0.240D-04 0.317D-03 0.192D-03 Coeff: -0.491D-03-0.176D-02-0.191D-02 0.774D-02 0.733D-02-0.223D-01 Coeff: -0.383D-01-0.666D-01 0.276D+00 0.840D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=1.23D-07 DE=-9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64996137 A.U. after 16 cycles Convg = 0.7281D-08 -V/T = 2.0036 KE= 4.310123667680D+03 PE=-1.337679923643D+04 EE= 3.208511445881D+03 Leave Link 502 at Sat Feb 6 19:46:39 2010, MaxMem= 33554432 cpu: 38.8 (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 19:46:39 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:46:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:46:46 2010, MaxMem= 33554432 cpu: 6.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.67685208D+00 3.51641124D-01 3.61622486D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003076501 0.014116727 -0.006447453 2 17 -0.000284810 -0.003148523 -0.003642430 3 17 0.000188124 -0.001444105 0.003112780 4 17 0.000082478 -0.003941122 0.003298700 5 6 -0.003723972 -0.001019660 0.011158747 6 6 -0.005387355 -0.006681631 -0.017644488 7 17 0.004874686 0.002422491 0.001673918 8 1 -0.001433214 0.002794146 -0.003311890 9 17 -0.007041928 -0.000099174 0.005312312 10 17 0.009649491 -0.002999148 0.006489803 ------------------------------------------------------------------- Cartesian Forces: Max 0.017644488 RMS 0.006086974 Leave Link 716 at Sat Feb 6 19:46:46 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 0.011991586 RMS 0.003971177 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 = .39712D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -9.33D-04 DEPred=-7.17D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 3.7588D+00 8.9898D-01 Trust test= 1.30D+00 RLast= 3.00D-01 DXMaxT set to 2.23D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.01482 0.03081 0.03742 0.04763 Eigenvalues --- 0.05180 0.06395 0.07188 0.08301 0.09613 Eigenvalues --- 0.11177 0.11506 0.13033 0.15504 0.18659 Eigenvalues --- 0.19448 0.22303 0.26364 0.26569 0.28991 Eigenvalues --- 0.30554 0.37218 0.39527 0.960061000.00000 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=-1.20846903D-03 EMin= 4.15024581D-03 Quartic linear search produced a step of 0.75692. Iteration 1 RMS(Cart)= 0.07078098 RMS(Int)= 0.00796917 Iteration 2 RMS(Cart)= 0.00572603 RMS(Int)= 0.00436952 Iteration 3 RMS(Cart)= 0.00022722 RMS(Int)= 0.00436821 Iteration 4 RMS(Cart)= 0.00000207 RMS(Int)= 0.00436821 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00436821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29604 0.00465 -0.00477 0.00764 0.00287 4.29891 R2 4.26729 0.00105 -0.02041 -0.01384 -0.03426 4.23303 R3 4.20993 0.00109 0.00100 0.00835 0.00935 4.21928 R4 3.64605 0.00204 0.00139 -0.00565 -0.00389 3.64215 R5 3.56498 -0.00729 0.00588 -0.01344 -0.00717 3.55782 R6 2.64381 0.00792 0.00732 0.00219 0.00849 2.65230 R7 3.43828 0.00550 -0.00260 0.00819 0.00558 3.44387 R8 2.03756 0.00031 0.00115 0.00082 0.00197 2.03953 R9 3.48538 -0.00858 0.00737 -0.01012 -0.00276 3.48263 R10 3.59337 -0.01199 0.01046 -0.00560 0.00486 3.59824 A1 1.61729 0.00019 0.02492 0.00852 0.04580 1.66309 A2 1.64705 -0.00220 0.01066 0.01321 0.01735 1.66439 A3 2.80651 -0.00140 -0.05499 -0.02981 -0.08735 2.71916 A4 2.07383 -0.00439 -0.06642 -0.03322 -0.10074 1.97310 A5 1.53669 0.00148 0.01401 0.00636 0.02896 1.56565 A6 1.82610 0.00367 0.01794 0.01874 0.04086 1.86695 A7 1.66016 0.00463 -0.00748 -0.00081 -0.01500 1.64516 A8 1.72891 0.00868 0.00905 0.00873 0.01505 1.74396 A9 2.20312 0.00161 0.01090 0.01351 0.02523 2.22835 A10 1.87333 0.00152 -0.00726 0.01481 0.00646 1.87979 A11 2.13502 0.00274 0.00163 -0.00246 -0.00140 2.13363 A12 2.08917 -0.00265 0.00013 -0.02095 -0.02062 2.06854 A13 1.89959 0.00010 -0.00376 0.00226 -0.00201 1.89758 A14 2.07959 0.00057 -0.00308 -0.00449 -0.00721 2.07238 A15 1.98304 -0.00069 -0.00172 0.00446 0.00251 1.98555 A16 2.15795 -0.00163 0.01238 0.00398 0.00853 2.16648 A17 2.05306 0.00005 -0.00895 -0.01412 -0.01520 2.03785 A18 1.88914 0.00037 0.00122 0.00670 0.00793 1.89707 D1 -2.36676 0.00185 0.13055 0.02871 0.15144 -2.21532 D2 1.64065 -0.00184 0.13418 -0.00707 0.11922 1.75987 D3 2.30218 -0.00285 -0.01149 -0.01275 -0.02010 2.28208 D4 0.02640 -0.00653 -0.00785 -0.04854 -0.05232 -0.02592 D5 -0.28400 0.00724 0.02024 0.02095 0.04481 -0.23919 D6 -2.55978 0.00355 0.02388 -0.01483 0.01259 -2.54719 D7 -1.21636 -0.00062 0.03299 0.00381 0.04608 -1.17028 D8 1.04255 -0.00021 0.02982 0.01432 0.05356 1.09611 D9 -2.98692 -0.00144 0.01490 -0.00540 0.00909 -2.97783 D10 -0.72801 -0.00103 0.01172 0.00512 0.01657 -0.71144 D11 0.53114 0.00076 0.03410 0.01575 0.04786 0.57900 D12 2.79005 0.00116 0.03093 0.02627 0.05535 2.84540 D13 0.12068 -0.00258 0.01970 0.01956 0.03901 0.15969 D14 -2.33323 -0.00073 0.01208 0.02326 0.03467 -2.29855 D15 2.62027 -0.00226 0.01476 -0.01811 -0.00343 2.61684 D16 0.16637 -0.00042 0.00715 -0.01441 -0.00777 0.15860 Item Value Threshold Converged? Maximum Force 0.011992 0.000450 NO RMS Force 0.003971 0.000300 NO Maximum Displacement 0.256839 0.001800 NO RMS Displacement 0.070807 0.001200 NO Predicted change in Energy=-9.732897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:46:46 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 -1.001740 0.310588 0.182060 2 17 0 -1.192293 -1.450199 -1.245675 3 17 0 -3.061621 0.106111 1.038092 4 17 0 1.171427 0.009104 0.596322 5 6 0 -0.987157 2.170454 0.687375 6 6 0 -0.936173 1.972004 -0.701124 7 17 0 0.316319 3.069315 1.589705 8 1 0 -1.940346 2.394740 1.141195 9 17 0 0.529475 2.361670 -1.748225 10 17 0 -2.514701 2.381195 -1.684195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.274887 0.000000 3 Cl 2.240025 3.336477 0.000000 4 Cl 2.232747 3.333120 4.257143 0.000000 5 C 1.927344 4.109488 2.947527 3.056012 0.000000 6 C 1.882715 3.474710 3.320235 3.158848 1.403536 7 Cl 3.365905 5.544484 4.527177 3.329101 1.822416 8 H 2.478832 4.586970 2.550630 3.958697 1.079271 9 Cl 3.205863 4.212765 5.074158 3.382835 2.875567 10 Cl 3.171651 4.076842 3.589704 4.941165 2.828807 6 7 8 9 10 6 C 0.000000 7 Cl 2.832089 0.000000 8 H 2.140376 2.397654 0.000000 9 Cl 1.842928 3.418768 3.801297 0.000000 10 Cl 1.904105 4.382534 2.883210 3.044911 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5814681 0.4746872 0.4326486 Leave Link 202 at Sat Feb 6 19:46:46 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1532.8020826445 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:46:46 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:46:47 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:46:47 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= -4325.83347240564 Leave Link 401 at Sat Feb 6 19:46:48 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64769863839 DIIS: error= 9.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64769863839 IErMin= 1 ErrMin= 9.95D-03 ErrMax= 9.95D-03 EMaxC= 1.00D-01 BMatC= 8.69D-03 BMatP= 8.69D-03 IDIUse=3 WtCom= 9.00D-01 WtEn= 9.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 GapD= 0.092 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.26D-03 MaxDP=1.55D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 4.46D-04 CP: 1.00D+00 E= -4325.64926894190 Delta-E= -0.001570303504 Rises=F Damp=T DIIS: error= 4.98D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64926894190 IErMin= 2 ErrMin= 4.98D-03 ErrMax= 4.98D-03 EMaxC= 1.00D-01 BMatC= 2.25D-03 BMatP= 8.69D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.98D-02 Coeff-Com: -0.918D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.873D+00 0.187D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=1.30D-02 DE=-1.57D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 5.27D-04 CP: 1.00D+00 2.07D+00 E= -4325.64477611484 Delta-E= 0.004492827051 Rises=F Damp=F DIIS: error= 1.65D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64926894190 IErMin= 2 ErrMin= 4.98D-03 ErrMax= 1.65D-02 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 2.25D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.865D+00 0.135D+00 Coeff: 0.000D+00 0.865D+00 0.135D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.10D-04 MaxDP=1.89D-02 DE= 4.49D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 9.87D-05 CP: 9.99D-01 2.11D+00 -2.00D-01 E= -4325.64963445328 Delta-E= -0.004858338431 Rises=F Damp=F DIIS: error= 8.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64963445328 IErMin= 2 ErrMin= 4.98D-03 ErrMax= 8.06D-03 EMaxC= 1.00D-01 BMatC= 2.75D-03 BMatP= 2.25D-03 IDIUse=3 WtCom= 1.00D-01 WtEn= 9.00D-01 Coeff-Com: -0.351D+00 0.694D+00 0.253D+00 0.404D+00 Coeff-En: 0.000D+00 0.000D+00 0.299D+00 0.701D+00 Coeff: -0.352D-01 0.695D-01 0.294D+00 0.671D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.59D-04 MaxDP=8.36D-03 DE=-4.86D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 7.18D-05 CP: 1.00D+00 2.17D+00 3.76D-01 1.51D-01 E= -4325.65070639450 Delta-E= -0.001071941221 Rises=F Damp=F DIIS: error= 4.25D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65070639450 IErMin= 5 ErrMin= 4.25D-03 ErrMax= 4.25D-03 EMaxC= 1.00D-01 BMatC= 7.79D-04 BMatP= 2.25D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.25D-02 Coeff-Com: 0.267D+00-0.535D+00 0.120D+00 0.616D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.323D+00 0.677D+00 Coeff: 0.255D+00-0.512D+00 0.115D+00 0.603D+00 0.538D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=2.87D-03 DE=-1.07D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 2.19D+00 2.00D-01 8.00D-01 6.40D-01 E= -4325.65114965506 Delta-E= -0.000443260558 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65114965506 IErMin= 6 ErrMin= 7.21D-05 ErrMax= 7.21D-05 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 7.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D+00-0.428D+00 0.226D-01 0.299D+00 0.350D+00 0.542D+00 Coeff: 0.214D+00-0.428D+00 0.226D-01 0.299D+00 0.350D+00 0.542D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=3.48D-04 DE=-4.43D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 8.25D-06 CP: 1.00D+00 2.19D+00 2.05D-01 8.20D-01 7.49D-01 CP: 7.51D-01 E= -4325.65115190858 Delta-E= -0.000002253521 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65115190858 IErMin= 7 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-01-0.714D-01-0.853D-02 0.267D-01 0.604D-01 0.234D+00 Coeff-Com: 0.723D+00 Coeff: 0.359D-01-0.714D-01-0.853D-02 0.267D-01 0.604D-01 0.234D+00 Coeff: 0.723D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.23D-06 MaxDP=1.40D-04 DE=-2.25D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.89D-06 CP: 1.00D+00 2.19D+00 2.04D-01 8.29D-01 7.85D-01 CP: 9.11D-01 1.11D+00 E= -4325.65115222134 Delta-E= -0.000000312762 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65115222134 IErMin= 8 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-02 0.171D-01-0.664D-02-0.232D-01-0.146D-01 0.409D-01 Coeff-Com: 0.327D+00 0.667D+00 Coeff: -0.851D-02 0.171D-01-0.664D-02-0.232D-01-0.146D-01 0.409D-01 Coeff: 0.327D+00 0.667D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=9.47D-05 DE=-3.13D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 2.19D+00 2.05D-01 8.33D-01 7.99D-01 CP: 9.77D-01 1.35D+00 1.25D+00 E= -4325.65115233379 Delta-E= -0.000000112447 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65115233379 IErMin= 9 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 5.77D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.334D-01 0.340D-02-0.157D-01-0.336D-01-0.117D+00 Coeff-Com: -0.317D+00 0.529D-01 0.141D+01 Coeff: -0.168D-01 0.334D-01 0.340D-02-0.157D-01-0.336D-01-0.117D+00 Coeff: -0.317D+00 0.529D-01 0.141D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=1.76D-04 DE=-1.12D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 9.58D-07 CP: 1.00D+00 2.20D+00 2.05D-01 8.41D-01 8.21D-01 CP: 1.09D+00 1.74D+00 2.08D+00 1.82D+00 E= -4325.65115243894 Delta-E= -0.000000105155 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65115243894 IErMin=10 ErrMin= 6.05D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.911D-02 0.269D-02-0.178D-02-0.109D-01-0.593D-01 Coeff-Com: -0.185D+00-0.118D+00 0.552D+00 0.815D+00 Coeff: -0.458D-02 0.911D-02 0.269D-02-0.178D-02-0.109D-01-0.593D-01 Coeff: -0.185D+00-0.118D+00 0.552D+00 0.815D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=6.54D-05 DE=-1.05D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 1.00D+00 2.20D+00 2.05D-01 8.44D-01 8.27D-01 CP: 1.13D+00 1.88D+00 2.39D+00 2.30D+00 1.30D+00 E= -4325.65115245384 Delta-E= -0.000000014899 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65115245384 IErMin=11 ErrMin= 3.95D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.526D-02 0.545D-03 0.401D-02 0.484D-02 0.358D-02 Coeff-Com: 0.199D-02-0.843D-01-0.154D+00 0.489D+00 0.737D+00 Coeff: 0.263D-02-0.526D-02 0.545D-03 0.401D-02 0.484D-02 0.358D-02 Coeff: 0.199D-02-0.843D-01-0.154D+00 0.489D+00 0.737D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.06D-05 DE=-1.49D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 2.20D+00 2.05D-01 8.44D-01 8.29D-01 CP: 1.14D+00 1.94D+00 2.54D+00 2.55D+00 1.63D+00 CP: 9.53D-01 E= -4325.65115245736 Delta-E= -0.000000003525 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65115245736 IErMin=12 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.311D-02-0.194D-03 0.179D-02 0.401D-02 0.129D-01 Coeff-Com: 0.341D-01-0.846D-02-0.174D+00 0.373D-01 0.314D+00 0.780D+00 Coeff: 0.156D-02-0.311D-02-0.194D-03 0.179D-02 0.401D-02 0.129D-01 Coeff: 0.341D-01-0.846D-02-0.174D+00 0.373D-01 0.314D+00 0.780D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=9.77D-06 DE=-3.53D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 9.35D-08 CP: 1.00D+00 2.20D+00 2.05D-01 8.43D-01 8.29D-01 CP: 1.15D+00 1.96D+00 2.60D+00 2.64D+00 1.78D+00 CP: 1.14D+00 1.06D+00 E= -4325.65115245787 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65115245787 IErMin=13 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.539D-03-0.210D-03 0.166D-03 0.122D-02 0.631D-02 Coeff-Com: 0.177D-01 0.113D-01-0.665D-01-0.659D-01 0.311D-01 0.420D+00 Coeff-Com: 0.645D+00 Coeff: 0.270D-03-0.539D-03-0.210D-03 0.166D-03 0.122D-02 0.631D-02 Coeff: 0.177D-01 0.113D-01-0.665D-01-0.659D-01 0.311D-01 0.420D+00 Coeff: 0.645D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=2.41D-06 DE=-5.02D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 2.20D+00 2.05D-01 8.43D-01 8.29D-01 CP: 1.15D+00 1.96D+00 2.61D+00 2.66D+00 1.82D+00 CP: 1.22D+00 1.22D+00 8.99D-01 E= -4325.65115245795 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65115245795 IErMin=13 ErrMin= 2.94D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 6.00D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.247D-03-0.419D-04-0.187D-03-0.229D-03-0.159D-03 Coeff-Com: 0.949D-04 0.379D-02 0.560D-02-0.173D-01-0.374D-01 0.121D-01 Coeff-Com: 0.133D+00 0.901D+00 Coeff: -0.123D-03 0.247D-03-0.419D-04-0.187D-03-0.229D-03-0.159D-03 Coeff: 0.949D-04 0.379D-02 0.560D-02-0.173D-01-0.374D-01 0.121D-01 Coeff: 0.133D+00 0.901D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=7.90D-07 DE=-8.28D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 2.20D+00 2.05D-01 8.43D-01 8.29D-01 CP: 1.15D+00 1.96D+00 2.61D+00 2.66D+00 1.83D+00 CP: 1.24D+00 1.30D+00 1.05D+00 1.35D+00 E= -4325.65115245793 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.65115245795 IErMin=15 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 7.33D-13 BMatP= 6.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-04 0.149D-03 0.285D-04-0.762D-04-0.275D-03-0.116D-02 Coeff-Com: -0.307D-02-0.105D-02 0.132D-01 0.774D-02-0.174D-01-0.721D-01 Coeff-Com: -0.800D-01 0.314D+00 0.840D+00 Coeff: -0.745D-04 0.149D-03 0.285D-04-0.762D-04-0.275D-03-0.116D-02 Coeff: -0.307D-02-0.105D-02 0.132D-01 0.774D-02-0.174D-01-0.721D-01 Coeff: -0.800D-01 0.314D+00 0.840D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=5.66D-07 DE= 2.27D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 7.82D-09 CP: 1.00D+00 2.20D+00 2.05D-01 8.43D-01 8.29D-01 CP: 1.15D+00 1.96D+00 2.61D+00 2.66D+00 1.83D+00 CP: 1.25D+00 1.33D+00 1.13D+00 1.68D+00 1.29D+00 E= -4325.65115245794 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 6.12D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4325.65115245795 IErMin=16 ErrMin= 6.12D-08 ErrMax= 6.12D-08 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 7.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-05-0.113D-04 0.210D-04 0.201D-04-0.330D-04-0.330D-03 Coeff-Com: -0.108D-02-0.128D-02 0.318D-02 0.644D-02 0.384D-02-0.292D-01 Coeff-Com: -0.592D-01-0.118D+00 0.277D+00 0.918D+00 Coeff: 0.564D-05-0.113D-04 0.210D-04 0.201D-04-0.330D-04-0.330D-03 Coeff: -0.108D-02-0.128D-02 0.318D-02 0.644D-02 0.384D-02-0.292D-01 Coeff: -0.592D-01-0.118D+00 0.277D+00 0.918D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=4.24D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.62D-09 CP: 1.00D+00 2.20D+00 2.05D-01 8.43D-01 8.30D-01 CP: 1.15D+00 1.96D+00 2.61D+00 2.66D+00 1.83D+00 CP: 1.25D+00 1.35D+00 1.17D+00 1.90D+00 1.74D+00 CP: 1.38D+00 E= -4325.65115245795 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.65115245795 IErMin=17 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 6.41D-14 BMatP= 1.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-04-0.652D-04-0.755D-05 0.379D-04 0.108D-03 0.425D-03 Coeff-Com: 0.106D-02 0.106D-04-0.490D-02-0.149D-02 0.975D-02 0.213D-01 Coeff-Com: 0.163D-01-0.174D+00-0.238D+00 0.319D+00 0.105D+01 Coeff: 0.327D-04-0.652D-04-0.755D-05 0.379D-04 0.108D-03 0.425D-03 Coeff: 0.106D-02 0.106D-04-0.490D-02-0.149D-02 0.975D-02 0.213D-01 Coeff: 0.163D-01-0.174D+00-0.238D+00 0.319D+00 0.105D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=3.21D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.80D-09 CP: 1.00D+00 2.20D+00 2.05D-01 8.43D-01 8.30D-01 CP: 1.15D+00 1.96D+00 2.61D+00 2.66D+00 1.83D+00 CP: 1.25D+00 1.36D+00 1.21D+00 2.04D+00 2.07D+00 CP: 1.91D+00 1.35D+00 E= -4325.65115245794 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4325.65115245795 IErMin=18 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 9.39D-15 BMatP= 6.41D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-04-0.200D-04-0.604D-05 0.107D-04 0.405D-04 0.187D-03 Coeff-Com: 0.526D-03 0.191D-03-0.198D-02-0.164D-02 0.195D-02 0.114D-01 Coeff-Com: 0.148D-01-0.315D-01-0.118D+00-0.685D-01 0.307D+00 0.885D+00 Coeff: 0.100D-04-0.200D-04-0.604D-05 0.107D-04 0.405D-04 0.187D-03 Coeff: 0.526D-03 0.191D-03-0.198D-02-0.164D-02 0.195D-02 0.114D-01 Coeff: 0.148D-01-0.315D-01-0.118D+00-0.685D-01 0.307D+00 0.885D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.06D-09 MaxDP=9.48D-08 DE= 1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65115246 A.U. after 18 cycles Convg = 0.4056D-08 -V/T = 2.0036 KE= 4.310086737209D+03 PE=-1.337726819457D+04 EE= 3.208728222256D+03 Leave Link 502 at Sat Feb 6 19:47:32 2010, MaxMem= 33554432 cpu: 43.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:47:32 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:47:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:47:39 2010, MaxMem= 33554432 cpu: 6.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.66036904D+00 3.20467682D-01 3.67994295D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.008797682 0.015263499 -0.004826322 2 17 -0.000886384 -0.003071179 -0.003058339 3 17 -0.001953997 -0.001186020 0.002476320 4 17 -0.000829418 -0.004053224 0.001927991 5 6 -0.005288633 -0.000676086 0.009095916 6 6 -0.006458542 -0.006026417 -0.016697439 7 17 0.004317630 0.001091095 0.001168470 8 1 -0.000755415 0.002266771 -0.002370552 9 17 -0.007266133 -0.000046719 0.006054833 10 17 0.010323209 -0.003561719 0.006229121 ------------------------------------------------------------------- Cartesian Forces: Max 0.016697439 RMS 0.006146730 Leave Link 716 at Sat Feb 6 19:47:39 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 0.012541028 RMS 0.003698726 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 = .36987D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -1.19D-03 DEPred=-9.73D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 2.87D-01 DXNew= 3.7588D+00 8.5959D-01 Trust test= 1.22D+00 RLast= 2.87D-01 DXMaxT set to 2.23D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01232 0.02832 0.03793 0.04834 Eigenvalues --- 0.05047 0.06075 0.07148 0.08232 0.09558 Eigenvalues --- 0.11105 0.11550 0.12936 0.15598 0.18906 Eigenvalues --- 0.19491 0.22354 0.26367 0.26616 0.28756 Eigenvalues --- 0.30512 0.37238 0.40657 0.756231000.00000 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=-9.38569907D-04 EMin= 7.39615755D-03 Quartic linear search produced a step of 0.37357. Iteration 1 RMS(Cart)= 0.03066830 RMS(Int)= 0.00106267 Iteration 2 RMS(Cart)= 0.00045909 RMS(Int)= 0.00096391 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00096391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29891 0.00437 0.00107 0.01031 0.01138 4.31030 R2 4.23303 0.00285 -0.01280 0.00257 -0.01023 4.22281 R3 4.21928 0.00010 0.00349 0.00565 0.00914 4.22843 R4 3.64215 0.00036 -0.00145 -0.00479 -0.00622 3.63594 R5 3.55782 -0.00722 -0.00268 -0.00917 -0.01172 3.54610 R6 2.65230 0.00679 0.00317 0.01259 0.01555 2.66785 R7 3.44387 0.00420 0.00209 0.00964 0.01173 3.45559 R8 2.03953 0.00014 0.00073 0.00038 0.00111 2.04064 R9 3.48263 -0.00923 -0.00103 -0.01329 -0.01432 3.46831 R10 3.59824 -0.01254 0.00182 -0.01628 -0.01446 3.58378 A1 1.66309 -0.00011 0.01711 -0.00882 0.01138 1.67447 A2 1.66439 -0.00269 0.00648 0.00771 0.01313 1.67752 A3 2.71916 -0.00017 -0.03263 0.00983 -0.02324 2.69592 A4 1.97310 -0.00296 -0.03763 0.00650 -0.03105 1.94205 A5 1.56565 0.00103 0.01082 -0.00352 0.00922 1.57487 A6 1.86695 0.00213 0.01526 0.00165 0.01791 1.88486 A7 1.64516 0.00507 -0.00560 0.00568 -0.00132 1.64383 A8 1.74396 0.00830 0.00562 0.01499 0.02017 1.76413 A9 2.22835 0.00018 0.00942 0.00277 0.01228 2.24063 A10 1.87979 0.00165 0.00241 0.01221 0.01427 1.89406 A11 2.13363 0.00249 -0.00052 0.00103 0.00031 2.13394 A12 2.06854 -0.00201 -0.00770 -0.00611 -0.01376 2.05479 A13 1.89758 0.00024 -0.00075 -0.00375 -0.00506 1.89252 A14 2.07238 0.00001 -0.00269 0.00319 0.00060 2.07298 A15 1.98555 -0.00007 0.00094 0.00056 0.00141 1.98696 A16 2.16648 -0.00177 0.00319 0.00495 0.00648 2.17296 A17 2.03785 0.00063 -0.00568 -0.01320 -0.01718 2.02067 A18 1.89707 0.00030 0.00296 0.00428 0.00722 1.90430 D1 -2.21532 0.00072 0.05657 -0.02755 0.02739 -2.18794 D2 1.75987 -0.00208 0.04454 -0.04059 0.00211 1.76197 D3 2.28208 -0.00125 -0.00751 -0.00233 -0.00885 2.27322 D4 -0.02592 -0.00405 -0.01955 -0.01537 -0.03413 -0.06005 D5 -0.23919 0.00587 0.01674 0.01699 0.03458 -0.20460 D6 -2.54719 0.00307 0.00470 0.00395 0.00931 -2.53788 D7 -1.17028 -0.00086 0.01721 -0.00600 0.01312 -1.15716 D8 1.09611 -0.00047 0.02001 0.00448 0.02644 1.12256 D9 -2.97783 -0.00058 0.00339 0.00072 0.00419 -2.97364 D10 -0.71144 -0.00019 0.00619 0.01120 0.01752 -0.69392 D11 0.57900 -0.00077 0.01788 0.01121 0.02854 0.60754 D12 2.84540 -0.00037 0.02068 0.02169 0.04187 2.88726 D13 0.15969 -0.00290 0.01457 -0.00128 0.01316 0.17285 D14 -2.29855 -0.00169 0.01295 0.00431 0.01702 -2.28153 D15 2.61684 -0.00170 -0.00128 -0.01734 -0.01852 2.59832 D16 0.15860 -0.00049 -0.00290 -0.01174 -0.01465 0.14395 Item Value Threshold Converged? Maximum Force 0.012541 0.000450 NO RMS Force 0.003699 0.000300 NO Maximum Displacement 0.110957 0.001800 NO RMS Displacement 0.030623 0.001200 NO Predicted change in Energy=-6.265497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:47:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.002536 0.311827 0.180087 2 17 0 -1.185877 -1.417090 -1.296323 3 17 0 -3.044557 0.083408 1.058421 4 17 0 1.160446 -0.008677 0.655037 5 6 0 -0.983883 2.168015 0.686250 6 6 0 -0.935523 1.962635 -0.709660 7 17 0 0.317746 3.087104 1.583409 8 1 0 -1.939473 2.413489 1.125212 9 17 0 0.517515 2.338503 -1.766029 10 17 0 -2.520668 2.385768 -1.660875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.280911 0.000000 3 Cl 2.234613 3.354252 0.000000 4 Cl 2.237586 3.361052 4.225311 0.000000 5 C 1.924054 4.101754 2.954738 3.055669 0.000000 6 C 1.876514 3.439389 3.332511 3.184581 1.411767 7 Cl 3.378553 5.553513 4.539040 3.340042 1.828622 8 H 2.487589 4.594027 2.579719 3.962001 1.079859 9 Cl 3.194579 4.150500 5.074577 3.432809 2.880441 10 Cl 3.161502 4.046764 3.601374 4.964617 2.813916 6 7 8 9 10 6 C 0.000000 7 Cl 2.844869 0.000000 8 H 2.139612 2.399738 0.000000 9 Cl 1.835351 3.437884 3.794956 0.000000 10 Cl 1.896454 4.367362 2.846197 3.040370 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5782338 0.4749818 0.4338678 Leave Link 202 at Sat Feb 6 19:47:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1532.1714322643 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:47:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:47:39 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:47:40 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4325.83614858609 Leave Link 401 at Sat Feb 6 19:47:41 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65125497035 DIIS: error= 3.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65125497035 IErMin= 1 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.50D-04 MaxDP=5.42D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.94D-04 CP: 1.00D+00 E= -4325.65160015309 Delta-E= -0.000345182738 Rises=F Damp=T DIIS: error= 1.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65160015309 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 4.33D-04 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: -0.776D+00 0.178D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.763D+00 0.176D+01 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.17D-04 MaxDP=7.26D-03 DE=-3.45D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.23D-04 CP: 1.00D+00 1.87D+00 E= -4325.64948907963 Delta-E= 0.002111073465 Rises=F Damp=F DIIS: error= 1.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65160015309 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 1.06D-02 EMaxC= 1.00D-01 BMatC= 4.69D-03 BMatP= 4.33D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.921D+00 0.793D-01 Coeff: 0.000D+00 0.921D+00 0.793D-01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.09D-04 MaxDP=7.07D-03 DE= 2.11D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.19D-05 CP: 1.00D+00 2.04D+00 1.20D-01 E= -4325.65201441435 Delta-E= -0.002525334719 Rises=F Damp=F DIIS: error= 7.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.65201441435 IErMin= 4 ErrMin= 7.47D-04 ErrMax= 7.47D-04 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 4.33D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.47D-03 Coeff-Com: -0.190D+00 0.370D+00 0.846D-01 0.736D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.189D+00 0.367D+00 0.840D-01 0.738D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.26D-05 MaxDP=7.31D-04 DE=-2.53D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 2.12D+00 1.93D-01 1.11D+00 E= -4325.65203311293 Delta-E= -0.000018698589 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65203311293 IErMin= 5 ErrMin= 5.97D-05 ErrMax= 5.97D-05 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 2.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-01-0.939D-01-0.676D-03 0.161D+00 0.888D+00 Coeff: 0.458D-01-0.939D-01-0.676D-03 0.161D+00 0.888D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.31D-04 DE=-1.87D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 8.48D-06 CP: 1.00D+00 2.14D+00 2.01D-01 1.27D+00 1.06D+00 E= -4325.65203384816 Delta-E= -0.000000735230 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65203384816 IErMin= 6 ErrMin= 5.78D-05 ErrMax= 5.78D-05 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-01-0.900D-01-0.125D-01 0.120D-01 0.453D+00 0.592D+00 Coeff: 0.449D-01-0.900D-01-0.125D-01 0.120D-01 0.453D+00 0.592D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.36D-06 MaxDP=1.24D-04 DE=-7.35D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.00D+00 2.14D+00 1.99D-01 1.31D+00 1.19D+00 CP: 9.58D-01 E= -4325.65203417116 Delta-E= -0.000000322998 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65203417116 IErMin= 7 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 2.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-01-0.326D-01-0.796D-02-0.226D-01 0.610D-01 0.301D+00 Coeff-Com: 0.684D+00 Coeff: 0.165D-01-0.326D-01-0.796D-02-0.226D-01 0.610D-01 0.301D+00 Coeff: 0.684D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=7.39D-05 DE=-3.23D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 2.14D+00 1.98D-01 1.35D+00 1.25D+00 CP: 1.15D+00 1.12D+00 E= -4325.65203425707 Delta-E= -0.000000085911 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65203425707 IErMin= 8 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-04 0.426D-03-0.169D-02-0.164D-01-0.664D-01 0.621D-01 Coeff-Com: 0.418D+00 0.604D+00 Coeff: -0.842D-04 0.426D-03-0.169D-02-0.164D-01-0.664D-01 0.621D-01 Coeff: 0.418D+00 0.604D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=5.06D-05 DE=-8.59D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 2.14D+00 1.98D-01 1.36D+00 1.28D+00 CP: 1.25D+00 1.38D+00 1.25D+00 E= -4325.65203429026 Delta-E= -0.000000033182 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65203429026 IErMin= 9 ErrMin= 7.68D-06 ErrMax= 7.68D-06 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-02 0.167D-01 0.360D-02 0.239D-02-0.678D-01-0.118D+00 Coeff-Com: -0.138D+00 0.295D+00 0.101D+01 Coeff: -0.837D-02 0.167D-01 0.360D-02 0.239D-02-0.678D-01-0.118D+00 Coeff: -0.138D+00 0.295D+00 0.101D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=6.91D-05 DE=-3.32D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 5.40D-07 CP: 1.00D+00 2.14D+00 1.99D-01 1.36D+00 1.30D+00 CP: 1.37D+00 1.72D+00 1.94D+00 1.53D+00 E= -4325.65203431341 Delta-E= -0.000000023159 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65203431341 IErMin=10 ErrMin= 3.81D-06 ErrMax= 3.81D-06 EMaxC= 1.00D-01 BMatC= 8.16D-10 BMatP= 2.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.643D-02 0.165D-02 0.567D-02-0.121D-01-0.666D-01 Coeff-Com: -0.158D+00-0.476D-01 0.388D+00 0.886D+00 Coeff: -0.327D-02 0.643D-02 0.165D-02 0.567D-02-0.121D-01-0.666D-01 Coeff: -0.158D+00-0.476D-01 0.388D+00 0.886D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=3.83D-05 DE=-2.32D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 2.14D+00 1.99D-01 1.37D+00 1.31D+00 CP: 1.43D+00 1.88D+00 2.33D+00 2.02D+00 1.44D+00 E= -4325.65203431954 Delta-E= -0.000000006121 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65203431954 IErMin=11 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 8.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-02-0.436D-02-0.889D-03 0.107D-02 0.248D-01 0.198D-01 Coeff-Com: -0.254D-02-0.146D+00-0.246D+00 0.367D+00 0.985D+00 Coeff: 0.218D-02-0.436D-02-0.889D-03 0.107D-02 0.248D-01 0.198D-01 Coeff: -0.254D-02-0.146D+00-0.246D+00 0.367D+00 0.985D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.37D-05 DE=-6.12D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 2.14D+00 1.99D-01 1.37D+00 1.31D+00 CP: 1.45D+00 1.98D+00 2.58D+00 2.35D+00 2.00D+00 CP: 1.27D+00 E= -4325.65203432101 Delta-E= -0.000000001470 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65203432101 IErMin=11 ErrMin= 1.69D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-03-0.180D-02-0.332D-03-0.898D-03 0.949D-02 0.132D-01 Coeff-Com: 0.167D-01-0.427D-01-0.116D+00 0.679D-02 0.352D+00 0.762D+00 Coeff: 0.906D-03-0.180D-02-0.332D-03-0.898D-03 0.949D-02 0.132D-01 Coeff: 0.167D-01-0.427D-01-0.116D+00 0.679D-02 0.352D+00 0.762D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=4.00D-06 DE=-1.47D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 6.07D-08 CP: 1.00D+00 2.14D+00 1.99D-01 1.37D+00 1.31D+00 CP: 1.46D+00 1.99D+00 2.62D+00 2.41D+00 2.14D+00 CP: 1.49D+00 1.15D+00 E= -4325.65203432120 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65203432120 IErMin=13 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 8.68D-12 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-04-0.772D-04-0.643D-05-0.921D-03-0.843D-04 0.406D-02 Coeff-Com: 0.119D-01 0.762D-02-0.175D-01-0.867D-01-0.973D-02 0.444D+00 Coeff-Com: 0.647D+00 Coeff: 0.430D-04-0.772D-04-0.643D-05-0.921D-03-0.843D-04 0.406D-02 Coeff: 0.119D-01 0.762D-02-0.175D-01-0.867D-01-0.973D-02 0.444D+00 Coeff: 0.647D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.90D-06 DE=-1.95D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.90D-08 CP: 1.00D+00 2.14D+00 1.99D-01 1.37D+00 1.31D+00 CP: 1.46D+00 2.00D+00 2.64D+00 2.44D+00 2.20D+00 CP: 1.59D+00 1.40D+00 9.77D-01 E= -4325.65203432119 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4325.65203432120 IErMin=13 ErrMin= 1.60D-07 ErrMax= 3.53D-07 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 8.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.447D-03 0.617D-04 0.512D-04-0.276D-02-0.243D-02 Coeff-Com: -0.187D-02 0.150D-01 0.293D-01-0.259D-01-0.108D+00-0.832D-01 Coeff-Com: 0.175D+00 0.101D+01 Coeff: -0.224D-03 0.447D-03 0.617D-04 0.512D-04-0.276D-02-0.243D-02 Coeff: -0.187D-02 0.150D-01 0.293D-01-0.259D-01-0.108D+00-0.832D-01 Coeff: 0.175D+00 0.101D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=8.54D-07 DE= 9.09D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 2.14D+00 1.99D-01 1.37D+00 1.31D+00 CP: 1.46D+00 2.00D+00 2.64D+00 2.45D+00 2.24D+00 CP: 1.66D+00 1.55D+00 1.33D+00 1.42D+00 E= -4325.65203432123 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 6.87D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.65203432123 IErMin=15 ErrMin= 6.87D-08 ErrMax= 6.87D-08 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 6.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.202D-03 0.272D-04 0.138D-03-0.107D-02-0.156D-02 Coeff-Com: -0.238D-02 0.365D-02 0.129D-01 0.569D-02-0.363D-01-0.861D-01 Coeff-Com: -0.466D-01 0.381D+00 0.771D+00 Coeff: -0.102D-03 0.202D-03 0.272D-04 0.138D-03-0.107D-02-0.156D-02 Coeff: -0.238D-02 0.365D-02 0.129D-01 0.569D-02-0.363D-01-0.861D-01 Coeff: -0.466D-01 0.381D+00 0.771D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=3.47D-07 DE=-3.46D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 6.69D-09 CP: 1.00D+00 2.14D+00 1.99D-01 1.37D+00 1.31D+00 CP: 1.46D+00 2.00D+00 2.64D+00 2.45D+00 2.25D+00 CP: 1.67D+00 1.60D+00 1.41D+00 1.70D+00 1.15D+00 E= -4325.65203432121 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 4.17D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4325.65203432123 IErMin=16 ErrMin= 4.17D-08 ErrMax= 4.17D-08 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 2.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.420D-04-0.259D-05 0.231D-04 0.348D-03 0.116D-03 Coeff-Com: -0.242D-03-0.280D-02-0.318D-02 0.856D-02 0.151D-01-0.416D-02 Coeff-Com: -0.684D-01-0.158D+00 0.310D+00 0.903D+00 Coeff: 0.208D-04-0.420D-04-0.259D-05 0.231D-04 0.348D-03 0.116D-03 Coeff: -0.242D-03-0.280D-02-0.318D-02 0.856D-02 0.151D-01-0.416D-02 Coeff: -0.684D-01-0.158D+00 0.310D+00 0.903D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=2.89D-07 DE= 1.82D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.17D-09 CP: 1.00D+00 2.14D+00 1.99D-01 1.37D+00 1.31D+00 CP: 1.46D+00 2.00D+00 2.64D+00 2.45D+00 2.25D+00 CP: 1.68D+00 1.62D+00 1.47D+00 1.88D+00 1.53D+00 CP: 1.36D+00 E= -4325.65203432121 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4325.65203432123 IErMin=17 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 4.32D-14 BMatP= 1.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.633D-04-0.866D-05-0.204D-04 0.299D-03 0.436D-03 Coeff-Com: 0.578D-03-0.115D-02-0.363D-02-0.907D-03 0.114D-01 0.219D-01 Coeff-Com: 0.616D-02-0.136D+00-0.125D+00 0.147D+00 0.108D+01 Coeff: 0.318D-04-0.633D-04-0.866D-05-0.204D-04 0.299D-03 0.436D-03 Coeff: 0.578D-03-0.115D-02-0.363D-02-0.907D-03 0.114D-01 0.219D-01 Coeff: 0.616D-02-0.136D+00-0.125D+00 0.147D+00 0.108D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.30D-09 MaxDP=1.88D-07 DE=-7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65203432 A.U. after 17 cycles Convg = 0.8299D-08 -V/T = 2.0036 KE= 4.310065860374D+03 PE=-1.337591779033D+04 EE= 3.208028463371D+03 Leave Link 502 at Sat Feb 6 19:48:22 2010, MaxMem= 33554432 cpu: 40.9 (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 19:48:22 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 19:48:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:48:29 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.64279787D+00 3.26194146D-01 3.34578785D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.010470521 0.013622399 -0.002214817 2 17 -0.000625780 -0.002174958 -0.002398759 3 17 -0.002983986 -0.000894090 0.001934633 4 17 -0.001551037 -0.003342990 0.000263920 5 6 -0.004502375 -0.000179314 0.005154025 6 6 -0.007237460 -0.004454344 -0.010791683 7 17 0.003140763 -0.000549933 -0.000094808 8 1 -0.000159589 0.001458522 -0.001644204 9 17 -0.005316228 -0.000023373 0.005640030 10 17 0.008765173 -0.003461920 0.004151663 ------------------------------------------------------------------- Cartesian Forces: Max 0.013622399 RMS 0.005015923 Leave Link 716 at Sat Feb 6 19:48:29 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 0.010184073 RMS 0.002922746 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 = .29227D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -8.82D-04 DEPred=-6.27D-04 R= 1.41D+00 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 3.7588D+00 3.4118D-01 Trust test= 1.41D+00 RLast= 1.14D-01 DXMaxT set to 2.23D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01390 0.02970 0.04298 0.04916 Eigenvalues --- 0.05292 0.06541 0.07073 0.08234 0.09419 Eigenvalues --- 0.11246 0.11956 0.12706 0.15798 0.19057 Eigenvalues --- 0.19658 0.22687 0.26225 0.27115 0.28335 Eigenvalues --- 0.30426 0.37231 0.39584 0.426351000.00000 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=-1.63192234D-03 EMin= 5.94832916D-03 Quartic linear search produced a step of 0.99443. Iteration 1 RMS(Cart)= 0.11400995 RMS(Int)= 0.01015135 Iteration 2 RMS(Cart)= 0.01059061 RMS(Int)= 0.00334537 Iteration 3 RMS(Cart)= 0.00016971 RMS(Int)= 0.00334433 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00334433 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00334433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31030 0.00325 0.01132 0.02113 0.03245 4.34275 R2 4.22281 0.00358 -0.01017 0.00064 -0.00953 4.21327 R3 4.22843 -0.00097 0.00909 -0.01162 -0.00253 4.22589 R4 3.63594 -0.00102 -0.00618 -0.03917 -0.04530 3.59064 R5 3.54610 -0.00636 -0.01165 -0.01851 -0.02986 3.51624 R6 2.66785 0.00317 0.01547 -0.00281 0.01218 2.68003 R7 3.45559 0.00191 0.01166 -0.00829 0.00337 3.45897 R8 2.04064 -0.00020 0.00111 0.00104 0.00214 2.04278 R9 3.46831 -0.00746 -0.01424 -0.01522 -0.02946 3.43885 R10 3.58378 -0.01018 -0.01438 -0.01437 -0.02875 3.55503 A1 1.67447 -0.00035 0.01132 0.04268 0.06554 1.74001 A2 1.67752 -0.00252 0.01305 0.00438 0.01404 1.69156 A3 2.69592 -0.00046 -0.02311 -0.17090 -0.19328 2.50264 A4 1.94205 -0.00226 -0.03088 -0.17971 -0.20956 1.73249 A5 1.57487 0.00086 0.00917 0.03841 0.05340 1.62827 A6 1.88486 0.00096 0.01781 0.04087 0.06163 1.94649 A7 1.64383 0.00428 -0.00131 0.03053 0.02493 1.66876 A8 1.76413 0.00624 0.02006 0.01503 0.03314 1.79726 A9 2.24063 -0.00141 0.01221 -0.01575 -0.00289 2.23774 A10 1.89406 0.00178 0.01419 0.01198 0.02536 1.91941 A11 2.13394 0.00155 0.00031 -0.00680 -0.00776 2.12618 A12 2.05479 -0.00131 -0.01368 -0.01223 -0.02481 2.02998 A13 1.89252 0.00076 -0.00503 0.01286 0.00691 1.89943 A14 2.07298 -0.00105 0.00060 -0.00511 -0.00415 2.06883 A15 1.98696 0.00070 0.00140 0.00239 0.00333 1.99028 A16 2.17296 -0.00203 0.00644 -0.01700 -0.01558 2.15738 A17 2.02067 0.00132 -0.01709 0.01451 0.00243 2.02310 A18 1.90430 0.00033 0.00718 0.00882 0.01598 1.92027 D1 -2.18794 0.00083 0.02723 0.08091 0.10086 -2.08708 D2 1.76197 -0.00132 0.00210 0.06046 0.05488 1.81686 D3 2.27322 0.00005 -0.00880 -0.01129 -0.01650 2.25672 D4 -0.06005 -0.00210 -0.03394 -0.03173 -0.06248 -0.12253 D5 -0.20460 0.00394 0.03439 -0.00749 0.03021 -0.17439 D6 -2.53788 0.00179 0.00925 -0.02793 -0.01576 -2.55364 D7 -1.15716 -0.00127 0.01304 -0.01581 0.00267 -1.15449 D8 1.12256 -0.00110 0.02630 -0.00486 0.02694 1.14949 D9 -2.97364 -0.00035 0.00417 -0.00720 -0.00202 -2.97566 D10 -0.69392 -0.00018 0.01742 0.00374 0.02224 -0.67168 D11 0.60754 -0.00197 0.02838 -0.05400 -0.02767 0.57988 D12 2.88726 -0.00180 0.04163 -0.04306 -0.00340 2.88386 D13 0.17285 -0.00265 0.01308 -0.00561 0.00706 0.17991 D14 -2.28153 -0.00227 0.01693 -0.02040 -0.00408 -2.28561 D15 2.59832 -0.00086 -0.01841 -0.01030 -0.02849 2.56984 D16 0.14395 -0.00048 -0.01457 -0.02509 -0.03963 0.10432 Item Value Threshold Converged? Maximum Force 0.010184 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.477966 0.001800 NO RMS Displacement 0.118541 0.001200 NO Predicted change in Energy=-1.227963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:48:29 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 -1.016116 0.322388 0.253621 2 17 0 -1.155414 -1.164162 -1.493364 3 17 0 -3.023118 0.010299 1.173145 4 17 0 1.130050 -0.053730 0.756918 5 6 0 -0.986054 2.173133 0.682763 6 6 0 -0.946693 1.912216 -0.710686 7 17 0 0.335430 3.118758 1.525295 8 1 0 -1.942382 2.474037 1.087035 9 17 0 0.508867 2.232786 -1.754770 10 17 0 -2.521379 2.299257 -1.664428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.298084 0.000000 3 Cl 2.229569 3.460916 0.000000 4 Cl 2.236247 3.394138 4.174464 0.000000 5 C 1.900085 3.987699 3.011304 3.072834 0.000000 6 C 1.860715 3.181233 3.387867 3.214291 1.418212 7 Cl 3.356116 5.447781 4.589811 3.359539 1.830406 8 H 2.486391 4.529268 2.691729 3.992296 1.080992 9 Cl 3.163674 3.791757 5.097750 3.452912 2.860055 10 Cl 3.138908 3.726981 3.680066 4.973168 2.807567 6 7 8 9 10 6 C 0.000000 7 Cl 2.845908 0.000000 8 H 2.130456 2.407523 0.000000 9 Cl 1.819762 3.402036 3.760676 0.000000 10 Cl 1.881239 4.359733 2.817150 3.032322 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5746683 0.4832190 0.4488367 Leave Link 202 at Sat Feb 6 19:48:29 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1540.2817033056 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:48:29 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:48:29 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:48:30 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= -4325.83894936179 Leave Link 401 at Sat Feb 6 19:48:31 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64192871689 DIIS: error= 1.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64192871689 IErMin= 1 ErrMin= 1.64D-02 ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 3.25D-02 BMatP= 3.25D-02 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-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=2.16D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-02 CP: 1.01D+00 E= -4322.73455155296 Delta-E= 2.907377163924 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.37D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.64192871689 IErMin= 1 ErrMin= 1.64D-02 ErrMax= 3.37D-01 EMaxC= 1.00D+00 BMatC= 5.35D+00 BMatP= 3.25D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D+00 0.499D-02 Coeff: 0.995D+00 0.499D-02 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.27D-03 MaxDP=2.82D-02 DE= 2.91D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-03 CP: 9.99D-01 6.07D-04 E= -4325.64617542039 Delta-E= -2.911623867426 Rises=F Damp=F DIIS: error= 1.52D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.64617542039 IErMin= 3 ErrMin= 1.52D-02 ErrMax= 1.52D-02 EMaxC= 1.00D+00 BMatC= 9.62D-03 BMatP= 3.25D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-01 0.323D-01 0.894D+00 Coeff: 0.740D-01 0.323D-01 0.894D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=1.95D-02 DE=-2.91D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.77D-04 CP: 1.00D+00 4.94D-02 9.63D-01 E= -4325.64710527401 Delta-E= -0.000929853624 Rises=F Damp=F DIIS: error= 1.38D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64710527401 IErMin= 4 ErrMin= 1.38D-02 ErrMax= 1.38D-02 EMaxC= 1.00D+00 BMatC= 7.89D-03 BMatP= 9.62D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.250D-02 0.501D+00 0.499D+00 Coeff: -0.170D-02 0.250D-02 0.501D+00 0.499D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.22D-04 MaxDP=9.26D-03 DE=-9.30D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.15D-04 CP: 1.00D+00 3.03D-02 1.04D+00 4.96D-01 E= -4325.65143823745 Delta-E= -0.004332963435 Rises=F Damp=F DIIS: error= 1.45D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65143823745 IErMin= 5 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D+00 BMatC= 3.72D-04 BMatP= 7.89D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02-0.937D-03 0.298D+00 0.324D+00 0.381D+00 Coeff: -0.241D-02-0.937D-03 0.298D+00 0.324D+00 0.381D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=6.41D-03 DE=-4.33D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 5.71D-05 CP: 1.00D+00 2.89D-02 1.03D+00 6.02D-01 5.12D-01 E= -4325.65179423574 Delta-E= -0.000355998286 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65179423574 IErMin= 6 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D+00 BMatC= 4.82D-05 BMatP= 3.72D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-03-0.239D-03 0.486D-01-0.161D-01 0.233D-01 0.945D+00 Coeff: -0.595D-03-0.239D-03 0.486D-01-0.161D-01 0.233D-01 0.945D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=7.50D-04 DE=-3.56D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 2.70D-02 1.05D+00 5.79D-01 5.62D-01 CP: 1.35D+00 E= -4325.65182695271 Delta-E= -0.000032716970 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65182695271 IErMin= 7 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D+00 BMatC= 1.59D-06 BMatP= 4.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-04 0.305D-04-0.141D-01-0.487D-01-0.305D-01 0.506D+00 Coeff-Com: 0.587D+00 Coeff: -0.493D-04 0.305D-04-0.141D-01-0.487D-01-0.305D-01 0.506D+00 Coeff: 0.587D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=2.71D-04 DE=-3.27D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 2.71D-02 1.05D+00 5.81D-01 5.82D-01 CP: 1.51D+00 8.41D-01 E= -4325.65182889727 Delta-E= -0.000001944565 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65182889727 IErMin= 7 ErrMin= 1.09D-04 ErrMax= 1.35D-04 EMaxC= 1.00D+00 BMatC= 1.06D-06 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-04 0.586D-04-0.171D-01-0.205D-01-0.138D-01 0.131D+00 Coeff-Com: 0.300D+00 0.620D+00 Coeff: 0.690D-04 0.586D-04-0.171D-01-0.205D-01-0.138D-01 0.131D+00 Coeff: 0.300D+00 0.620D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.66D-04 DE=-1.94D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 1.00D+00 2.74D-02 1.05D+00 5.87D-01 5.91D-01 CP: 1.58D+00 9.73D-01 1.07D+00 E= -4325.65183002259 Delta-E= -0.000001125321 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65183002259 IErMin= 9 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D+00 BMatC= 6.05D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-04 0.172D-04-0.558D-02 0.203D-03 0.136D-02-0.351D-01 Coeff-Com: 0.531D-02 0.260D+00 0.774D+00 Coeff: 0.467D-04 0.172D-04-0.558D-02 0.203D-03 0.136D-02-0.351D-01 Coeff: 0.531D-02 0.260D+00 0.774D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.49D-06 MaxDP=1.53D-04 DE=-1.13D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 2.75D-02 1.05D+00 5.90D-01 5.98D-01 CP: 1.62D+00 1.06D+00 1.38D+00 1.42D+00 E= -4325.65183027891 Delta-E= -0.000000256313 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65183027891 IErMin=10 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D+00 BMatC= 1.75D-08 BMatP= 6.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-04-0.152D-04 0.526D-02 0.812D-02 0.656D-02-0.659D-01 Coeff-Com: -0.115D+00-0.130D+00 0.301D+00 0.990D+00 Coeff: -0.205D-04-0.152D-04 0.526D-02 0.812D-02 0.656D-02-0.659D-01 Coeff: -0.115D+00-0.130D+00 0.301D+00 0.990D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=1.77D-04 DE=-2.56D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 2.75D-02 1.05D+00 5.90D-01 6.03D-01 CP: 1.66D+00 1.13D+00 1.71D+00 2.09D+00 1.72D+00 E= -4325.65183043435 Delta-E= -0.000000155441 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65183043435 IErMin=11 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D+00 BMatC= 4.69D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04-0.772D-05 0.252D-02 0.950D-03-0.223D-03-0.762D-03 Coeff-Com: -0.166D-01-0.102D+00-0.143D+00 0.206D+00 0.105D+01 Coeff: -0.114D-04-0.772D-05 0.252D-02 0.950D-03-0.223D-03-0.762D-03 Coeff: -0.166D-01-0.102D+00-0.143D+00 0.206D+00 0.105D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.18D-06 MaxDP=1.14D-04 DE=-1.55D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 8.10D-07 CP: 1.00D+00 2.75D-02 1.05D+00 5.90D-01 6.04D-01 CP: 1.68D+00 1.16D+00 1.89D+00 2.56D+00 2.40D+00 CP: 1.60D+00 E= -4325.65183048601 Delta-E= -0.000000051661 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65183048601 IErMin=12 ErrMin= 5.59D-06 ErrMax= 5.59D-06 EMaxC= 1.00D+00 BMatC= 3.38D-09 BMatP= 4.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-05 0.252D-05-0.880D-03-0.288D-02-0.302D-02 0.317D-01 Coeff-Com: 0.488D-01-0.380D-02-0.231D+00-0.376D+00 0.698D+00 0.839D+00 Coeff: -0.117D-05 0.252D-05-0.880D-03-0.288D-02-0.302D-02 0.317D-01 Coeff: 0.488D-01-0.380D-02-0.231D+00-0.376D+00 0.698D+00 0.839D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=8.43D-05 DE=-5.17D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.57D-07 CP: 1.00D+00 2.75D-02 1.05D+00 5.90D-01 6.04D-01 CP: 1.68D+00 1.18D+00 2.03D+00 2.88D+00 2.99D+00 CP: 2.26D+00 1.25D+00 E= -4325.65183050604 Delta-E= -0.000000020028 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65183050604 IErMin=13 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D+00 BMatC= 3.52D-10 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-05 0.212D-05-0.877D-03-0.125D-02-0.119D-02 0.118D-01 Coeff-Com: 0.230D-01 0.137D-01-0.643D-01-0.189D+00 0.937D-01 0.316D+00 Coeff-Com: 0.798D+00 Coeff: 0.248D-05 0.212D-05-0.877D-03-0.125D-02-0.119D-02 0.118D-01 Coeff: 0.230D-01 0.137D-01-0.643D-01-0.189D+00 0.937D-01 0.316D+00 Coeff: 0.798D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.52D-05 DE=-2.00D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 1.00D+00 2.75D-02 1.05D+00 5.90D-01 6.05D-01 CP: 1.68D+00 1.19D+00 2.06D+00 2.98D+00 3.00D+00 CP: 2.51D+00 1.54D+00 1.20D+00 E= -4325.65183050815 Delta-E= -0.000000002115 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65183050815 IErMin=13 ErrMin= 1.67D-06 ErrMax= 1.69D-06 EMaxC= 1.00D+00 BMatC= 1.63D-10 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-05 0.524D-06-0.302D-03-0.714D-04-0.485D-04-0.165D-02 Coeff-Com: 0.650D-03 0.929D-02 0.243D-01-0.303D-02-0.125D+00-0.532D-01 Coeff-Com: 0.391D+00 0.758D+00 Coeff: 0.251D-05 0.524D-06-0.302D-03-0.714D-04-0.485D-04-0.165D-02 Coeff: 0.650D-03 0.929D-02 0.243D-01-0.303D-02-0.125D+00-0.532D-01 Coeff: 0.391D+00 0.758D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=8.65D-06 DE=-2.12D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 2.75D-02 1.05D+00 5.90D-01 6.05D-01 CP: 1.68D+00 1.19D+00 2.07D+00 3.00D+00 3.00D+00 CP: 2.61D+00 1.67D+00 1.51D+00 1.34D+00 E= -4325.65183050856 Delta-E= -0.000000000409 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.65183050856 IErMin=15 ErrMin= 4.82D-07 ErrMax= 4.82D-07 EMaxC= 1.00D+00 BMatC= 2.23D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-06-0.173D-06 0.571D-04 0.248D-03 0.227D-03-0.379D-02 Coeff-Com: -0.538D-02 0.129D-02 0.254D-01 0.430D-01-0.790D-01-0.979D-01 Coeff-Com: -0.527D-02 0.385D+00 0.736D+00 Coeff: 0.544D-06-0.173D-06 0.571D-04 0.248D-03 0.227D-03-0.379D-02 Coeff: -0.538D-02 0.129D-02 0.254D-01 0.430D-01-0.790D-01-0.979D-01 Coeff: -0.527D-02 0.385D+00 0.736D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=3.08D-06 DE=-4.09D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 6.13D-08 CP: 1.00D+00 2.75D-02 1.05D+00 5.90D-01 6.05D-01 CP: 1.68D+00 1.19D+00 2.08D+00 3.00D+00 3.00D+00 CP: 2.65D+00 1.74D+00 1.62D+00 1.52D+00 1.09D+00 E= -4325.65183050864 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.65183050864 IErMin=16 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D+00 BMatC= 2.99D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-06-0.149D-06 0.733D-04 0.812D-04 0.632D-04-0.659D-03 Coeff-Com: -0.173D-02-0.201D-02 0.150D-02 0.121D-01 0.684D-02-0.152D-01 Coeff-Com: -0.794D-01-0.423D-01 0.182D+00 0.938D+00 Coeff: -0.167D-06-0.149D-06 0.733D-04 0.812D-04 0.632D-04-0.659D-03 Coeff: -0.173D-02-0.201D-02 0.150D-02 0.121D-01 0.684D-02-0.152D-01 Coeff: -0.794D-01-0.423D-01 0.182D+00 0.938D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=1.16D-06 DE=-7.73D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 2.75D-02 1.05D+00 5.90D-01 6.05D-01 CP: 1.68D+00 1.19D+00 2.08D+00 3.00D+00 3.00D+00 CP: 2.66D+00 1.76D+00 1.68D+00 1.56D+00 1.20D+00 CP: 1.31D+00 E= -4325.65183050865 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.65183050865 IErMin=17 ErrMin= 6.77D-08 ErrMax= 6.77D-08 EMaxC= 1.00D+00 BMatC= 3.58D-13 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-06-0.178D-07 0.163D-04-0.495D-05-0.161D-04 0.240D-03 Coeff-Com: 0.182D-03-0.772D-03-0.246D-02-0.160D-02 0.111D-01 0.766D-02 Coeff-Com: -0.238D-01-0.596D-01-0.250D-01 0.269D+00 0.825D+00 Coeff: -0.116D-06-0.178D-07 0.163D-04-0.495D-05-0.161D-04 0.240D-03 Coeff: 0.182D-03-0.772D-03-0.246D-02-0.160D-02 0.111D-01 0.766D-02 Coeff: -0.238D-01-0.596D-01-0.250D-01 0.269D+00 0.825D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=3.02D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 7.34D-09 CP: 1.00D+00 2.75D-02 1.05D+00 5.90D-01 6.05D-01 CP: 1.68D+00 1.19D+00 2.08D+00 3.00D+00 3.00D+00 CP: 2.66D+00 1.76D+00 1.70D+00 1.58D+00 1.23D+00 CP: 1.43D+00 1.27D+00 E= -4325.65183050863 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4325.65183050865 IErMin=18 ErrMin= 3.82D-08 ErrMax= 3.82D-08 EMaxC= 1.00D+00 BMatC= 1.16D-13 BMatP= 3.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-08 0.143D-07-0.549D-05-0.147D-04-0.173D-04 0.183D-03 Coeff-Com: 0.359D-03 0.855D-04-0.101D-02-0.246D-02 0.262D-02 0.543D-02 Coeff-Com: 0.395D-02-0.172D-01-0.432D-01-0.643D-01 0.351D+00 0.764D+00 Coeff: -0.807D-08 0.143D-07-0.549D-05-0.147D-04-0.173D-04 0.183D-03 Coeff: 0.359D-03 0.855D-04-0.101D-02-0.246D-02 0.262D-02 0.543D-02 Coeff: 0.395D-02-0.172D-01-0.432D-01-0.643D-01 0.351D+00 0.764D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.48D-07 DE= 2.55D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 3.05D-09 CP: 1.00D+00 2.75D-02 1.05D+00 5.90D-01 6.05D-01 CP: 1.68D+00 1.19D+00 2.08D+00 3.00D+00 3.00D+00 CP: 2.66D+00 1.77D+00 1.71D+00 1.58D+00 1.24D+00 CP: 1.48D+00 1.46D+00 1.22D+00 E= -4325.65183050864 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -4325.65183050865 IErMin=19 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D+00 BMatC= 1.63D-14 BMatP= 1.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-08 0.305D-09-0.268D-05 0.207D-05 0.529D-05-0.380D-04 Coeff-Com: -0.419D-04 0.157D-03 0.327D-03 0.118D-03-0.151D-02-0.921D-03 Coeff-Com: 0.405D-02 0.908D-02-0.984D-03-0.527D-01-0.156D+00 0.550D-01 Coeff-Com: 0.114D+01 Coeff: 0.898D-08 0.305D-09-0.268D-05 0.207D-05 0.529D-05-0.380D-04 Coeff: -0.419D-04 0.157D-03 0.327D-03 0.118D-03-0.151D-02-0.921D-03 Coeff: 0.405D-02 0.908D-02-0.984D-03-0.527D-01-0.156D+00 0.550D-01 Coeff: 0.114D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=1.08D-07 DE=-1.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65183051 A.U. after 19 cycles Convg = 0.6723D-08 -V/T = 2.0036 KE= 4.310074024295D+03 PE=-1.339217081878D+04 EE= 3.216163260671D+03 Leave Link 502 at Sat Feb 6 19:49:17 2010, MaxMem= 33554432 cpu: 46.3 (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 19:49:18 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 19:49:18 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 19:49:24 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.62007816D+00 2.62034110D-01 3.64829051D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.011226537 0.007484323 -0.006956745 2 17 -0.001356419 -0.004943283 0.000851605 3 17 -0.002705307 0.000341007 0.000889552 4 17 -0.001774534 -0.002549415 0.000542301 5 6 -0.007480775 0.000925012 0.006613360 6 6 -0.005389881 -0.001964535 -0.008766756 7 17 0.002265526 -0.000167400 0.000355146 8 1 0.000921183 0.000862923 0.000509241 9 17 -0.001877079 0.001598495 0.002209203 10 17 0.006170749 -0.001587127 0.003753092 ------------------------------------------------------------------- Cartesian Forces: Max 0.011226537 RMS 0.004315546 Leave Link 716 at Sat Feb 6 19:49:24 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009079990 RMS 0.002797159 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 = .27972D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 21 20 DE= 2.04D-04 DEPred=-1.23D-03 R=-1.66D-01 Trust test=-1.66D-01 RLast= 3.54D-01 DXMaxT set to 1.12D+00 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.50838. Iteration 1 RMS(Cart)= 0.06023369 RMS(Int)= 0.00257583 Iteration 2 RMS(Cart)= 0.00242620 RMS(Int)= 0.00075817 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00075814 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00075814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34275 0.00263 -0.01650 0.00000 -0.01650 4.32625 R2 4.21327 0.00276 0.00485 0.00000 0.00485 4.21812 R3 4.22589 -0.00116 0.00129 0.00000 0.00129 4.22718 R4 3.59064 0.00011 0.02303 0.00000 0.02300 3.61364 R5 3.51624 -0.00074 0.01518 0.00000 0.01510 3.53134 R6 2.68003 0.00477 -0.00619 0.00000 -0.00605 2.67398 R7 3.45897 0.00172 -0.00171 0.00000 -0.00171 3.45725 R8 2.04278 -0.00039 -0.00109 0.00000 -0.00109 2.04169 R9 3.43885 -0.00249 0.01498 0.00000 0.01498 3.45383 R10 3.55503 -0.00740 0.01462 0.00000 0.01462 3.56964 A1 1.74001 -0.00229 -0.03332 0.00000 -0.03606 1.70396 A2 1.69156 -0.00321 -0.00714 0.00000 -0.00630 1.68526 A3 2.50264 0.00908 0.09826 0.00000 0.09824 2.60087 A4 1.73249 0.00762 0.10654 0.00000 0.10640 1.83888 A5 1.62827 -0.00232 -0.02715 0.00000 -0.02858 1.59968 A6 1.94649 -0.00160 -0.03133 0.00000 -0.03206 1.91443 A7 1.66876 0.00351 -0.01267 0.00000 -0.01165 1.65711 A8 1.79726 0.00477 -0.01685 0.00000 -0.01638 1.78088 A9 2.23774 -0.00099 0.00147 0.00000 0.00130 2.23904 A10 1.91941 0.00100 -0.01289 0.00000 -0.01271 1.90670 A11 2.12618 0.00032 0.00394 0.00000 0.00417 2.13035 A12 2.02998 0.00031 0.01261 0.00000 0.01244 2.04242 A13 1.89943 0.00007 -0.00351 0.00000 -0.00337 1.89607 A14 2.06883 0.00075 0.00211 0.00000 0.00206 2.07089 A15 1.99028 0.00074 -0.00169 0.00000 -0.00161 1.98867 A16 2.15738 -0.00043 0.00792 0.00000 0.00913 2.16651 A17 2.02310 -0.00018 -0.00124 0.00000 -0.00243 2.02068 A18 1.92027 -0.00019 -0.00812 0.00000 -0.00812 1.91215 D1 -2.08708 -0.00157 -0.05127 0.00000 -0.04977 -2.13685 D2 1.81686 -0.00189 -0.02790 0.00000 -0.02635 1.79051 D3 2.25672 0.00063 0.00839 0.00000 0.00767 2.26439 D4 -0.12253 0.00031 0.03176 0.00000 0.03110 -0.09143 D5 -0.17439 0.00316 -0.01536 0.00000 -0.01607 -0.19046 D6 -2.55364 0.00284 0.00801 0.00000 0.00736 -2.54628 D7 -1.15449 -0.00105 -0.00136 0.00000 -0.00259 -1.15708 D8 1.14949 0.00032 -0.01369 0.00000 -0.01493 1.13456 D9 -2.97566 -0.00149 0.00103 0.00000 0.00075 -2.97491 D10 -0.67168 -0.00013 -0.01131 0.00000 -0.01159 -0.68327 D11 0.57988 -0.00145 0.01406 0.00000 0.01451 0.59438 D12 2.88386 -0.00009 0.00173 0.00000 0.00216 2.88602 D13 0.17991 -0.00235 -0.00359 0.00000 -0.00351 0.17640 D14 -2.28561 -0.00099 0.00207 0.00000 0.00220 -2.28341 D15 2.56984 -0.00133 0.01448 0.00000 0.01447 2.58430 D16 0.10432 0.00004 0.02015 0.00000 0.02017 0.12449 Item Value Threshold Converged? Maximum Force 0.009080 0.000450 NO RMS Force 0.002797 0.000300 NO Maximum Displacement 0.252798 0.001800 NO RMS Displacement 0.060826 0.001200 NO Predicted change in Energy=-7.427035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:49:24 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 -1.007570 0.317237 0.217098 2 17 0 -1.174131 -1.297936 -1.396783 3 17 0 -3.033164 0.048475 1.115516 4 17 0 1.147454 -0.030874 0.705501 5 6 0 -0.985217 2.171251 0.684914 6 6 0 -0.940104 1.938313 -0.710062 7 17 0 0.324783 3.104728 1.556458 8 1 0 -1.941983 2.443757 1.106385 9 17 0 0.513719 2.286725 -1.761464 10 17 0 -2.520595 2.343307 -1.662034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.289354 0.000000 3 Cl 2.232134 3.403009 0.000000 4 Cl 2.236928 3.378579 4.201426 0.000000 5 C 1.912255 4.050236 2.980887 3.065626 0.000000 6 C 1.868707 3.316574 3.359334 3.199909 1.415010 7 Cl 3.367365 5.509249 4.561899 3.351554 1.829499 8 H 2.487176 4.566806 2.632136 3.978584 1.080416 9 Cl 3.179295 3.978898 5.085977 3.443662 2.871396 10 Cl 3.150451 3.891269 3.639199 4.969562 2.809832 6 7 8 9 10 6 C 0.000000 7 Cl 2.845624 0.000000 8 H 2.135115 2.403680 0.000000 9 Cl 1.827687 3.422489 3.778848 0.000000 10 Cl 1.888974 4.362869 2.830023 3.036470 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5762176 0.4781269 0.4417147 Leave Link 202 at Sat Feb 6 19:49:24 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1535.7941021490 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:49:25 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:49:25 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 19:49:25 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4325.83830151695 Leave Link 401 at Sat Feb 6 19:49:27 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64989159149 DIIS: error= 7.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64989159149 IErMin= 1 ErrMin= 7.79D-03 ErrMax= 7.79D-03 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 1.03D-02 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.15D-03 MaxDP=1.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 4.05D-04 CP: 1.00D+00 E= -4325.65114388192 Delta-E= -0.001252290434 Rises=F Damp=T DIIS: error= 3.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65114388192 IErMin= 2 ErrMin= 3.89D-03 ErrMax= 3.89D-03 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 1.03D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.89D-02 Coeff-Com: -0.970D+00 0.197D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.932D+00 0.193D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.32D-04 MaxDP=9.89D-03 DE=-1.25D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.85D-04 CP: 9.99D-01 2.09D+00 E= -4325.64913973518 Delta-E= 0.002004146748 Rises=F Damp=F DIIS: error= 1.24D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65114388192 IErMin= 2 ErrMin= 3.89D-03 ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 6.28D-03 BMatP= 2.63D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.804D+00 0.196D+00 Coeff: 0.000D+00 0.804D+00 0.196D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.57D-04 MaxDP=1.60D-02 DE= 2.00D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 1.00D+00 2.15D+00 -5.31D-01 E= -4325.64958791171 Delta-E= -0.000448176537 Rises=F Damp=F DIIS: error= 1.16D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.65114388192 IErMin= 2 ErrMin= 3.89D-03 ErrMax= 1.16D-02 EMaxC= 1.00D-01 BMatC= 5.53D-03 BMatP= 2.63D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.480D+00 0.520D+00 Coeff: 0.000D+00 0.000D+00 0.480D+00 0.520D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.58D-04 MaxDP=9.32D-03 DE=-4.48D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 7.49D-05 CP: 9.99D-01 2.20D+00 2.38D-01 2.35D-01 E= -4325.65253496026 Delta-E= -0.002947048546 Rises=F Damp=F DIIS: error= 9.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65253496026 IErMin= 5 ErrMin= 9.38D-04 ErrMax= 9.38D-04 EMaxC= 1.00D-01 BMatC= 8.44D-05 BMatP= 2.63D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.38D-03 Coeff-Com: 0.695D-01-0.141D+00 0.309D+00 0.371D+00 0.391D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.161D-01 0.984D+00 Coeff: 0.688D-01-0.139D+00 0.306D+00 0.367D+00 0.397D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.58D-05 MaxDP=2.91D-03 DE=-2.95D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 9.99D-01 2.20D+00 2.28D-01 5.75D-01 5.22D-01 E= -4325.65260960764 Delta-E= -0.000074647385 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65260960764 IErMin= 6 ErrMin= 6.94D-05 ErrMax= 6.94D-05 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 8.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D+00-0.272D+00 0.684D-01 0.117D+00 0.227D+00 0.723D+00 Coeff: 0.136D+00-0.272D+00 0.684D-01 0.117D+00 0.227D+00 0.723D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=4.25D-04 DE=-7.46D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 7.49D-06 CP: 9.99D-01 2.21D+00 2.28D-01 6.18D-01 6.60D-01 CP: 8.66D-01 E= -4325.65261150253 Delta-E= -0.000001894883 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65261150253 IErMin= 7 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 9.12D-08 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-01-0.481D-01-0.562D-02 0.230D-02 0.401D-01 0.299D+00 Coeff-Com: 0.689D+00 Coeff: 0.241D-01-0.481D-01-0.562D-02 0.230D-02 0.401D-01 0.299D+00 Coeff: 0.689D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=1.09D-04 DE=-1.89D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 9.99D-01 2.21D+00 2.28D-01 6.23D-01 6.87D-01 CP: 1.02D+00 1.03D+00 E= -4325.65261171651 Delta-E= -0.000000213980 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65261171651 IErMin= 8 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 9.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-02 0.132D-01-0.124D-01-0.154D-01-0.875D-02 0.697D-01 Coeff-Com: 0.376D+00 0.584D+00 Coeff: -0.661D-02 0.132D-01-0.124D-01-0.154D-01-0.875D-02 0.697D-01 Coeff: 0.376D+00 0.584D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=7.05D-05 DE=-2.14D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 9.99D-01 2.21D+00 2.30D-01 6.27D-01 6.97D-01 CP: 1.07D+00 1.25D+00 1.10D+00 E= -4325.65261180471 Delta-E= -0.000000088197 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65261180471 IErMin= 9 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-02 0.122D-01-0.130D-03-0.292D-02-0.142D-01-0.986D-01 Coeff-Com: -0.179D+00 0.307D-01 0.126D+01 Coeff: -0.612D-02 0.122D-01-0.130D-03-0.292D-02-0.142D-01-0.986D-01 Coeff: -0.179D+00 0.307D-01 0.126D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=1.27D-04 DE=-8.82D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 9.82D-07 CP: 9.99D-01 2.21D+00 2.31D-01 6.33D-01 7.16D-01 CP: 1.15D+00 1.54D+00 1.75D+00 1.81D+00 E= -4325.65261187607 Delta-E= -0.000000071366 Rises=F Damp=F DIIS: error= 6.93D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65261187607 IErMin=10 ErrMin= 6.93D-06 ErrMax= 6.93D-06 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 4.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.315D-02 0.366D-02 0.301D-02-0.647D-02-0.812D-01 Coeff-Com: -0.211D+00-0.162D+00 0.808D+00 0.644D+00 Coeff: -0.159D-02 0.315D-02 0.366D-02 0.301D-02-0.647D-02-0.812D-01 Coeff: -0.211D+00-0.162D+00 0.808D+00 0.644D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=6.25D-05 DE=-7.14D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 9.99D-01 2.22D+00 2.31D-01 6.35D-01 7.23D-01 CP: 1.18D+00 1.68D+00 2.07D+00 2.41D+00 1.13D+00 E= -4325.65261189702 Delta-E= -0.000000020946 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65261189702 IErMin=11 ErrMin= 3.86D-06 ErrMax= 3.86D-06 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 3.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.579D-02 0.161D-02 0.308D-02 0.563D-02 0.305D-01 Coeff-Com: 0.422D-01-0.723D-01-0.414D+00 0.864D-01 0.132D+01 Coeff: 0.290D-02-0.579D-02 0.161D-02 0.308D-02 0.563D-02 0.305D-01 Coeff: 0.422D-01-0.723D-01-0.414D+00 0.864D-01 0.132D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=6.30D-05 DE=-2.09D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 9.99D-01 2.22D+00 2.31D-01 6.36D-01 7.26D-01 CP: 1.21D+00 1.81D+00 2.40D+00 3.00D+00 1.72D+00 CP: 1.65D+00 E= -4325.65261190602 Delta-E= -0.000000009000 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65261190602 IErMin=12 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 5.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.250D-02-0.165D-03 0.356D-03 0.360D-02 0.291D-01 Coeff-Com: 0.618D-01 0.816D-02-0.332D+00-0.970D-01 0.542D+00 0.785D+00 Coeff: 0.126D-02-0.250D-02-0.165D-03 0.356D-03 0.360D-02 0.291D-01 Coeff: 0.618D-01 0.816D-02-0.332D+00-0.970D-01 0.542D+00 0.785D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.48D-07 MaxDP=1.52D-05 DE=-9.00D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 9.99D-01 2.22D+00 2.31D-01 6.36D-01 7.26D-01 CP: 1.21D+00 1.84D+00 2.48D+00 3.00D+00 1.92D+00 CP: 1.92D+00 1.55D+00 E= -4325.65261190678 Delta-E= -0.000000000764 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65261190678 IErMin=13 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-03-0.688D-03-0.278D-03-0.191D-03 0.119D-02 0.106D-01 Coeff-Com: 0.240D-01 0.126D-01-0.114D+00-0.610D-01 0.106D+00 0.448D+00 Coeff-Com: 0.573D+00 Coeff: 0.346D-03-0.688D-03-0.278D-03-0.191D-03 0.119D-02 0.106D-01 Coeff: 0.240D-01 0.126D-01-0.114D+00-0.610D-01 0.106D+00 0.448D+00 Coeff: 0.573D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.64D-06 DE=-7.64D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 9.99D-01 2.22D+00 2.31D-01 6.36D-01 7.26D-01 CP: 1.21D+00 1.85D+00 2.50D+00 3.00D+00 1.95D+00 CP: 2.01D+00 1.69D+00 1.09D+00 E= -4325.65261190683 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65261190683 IErMin=13 ErrMin= 2.80D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-05 0.598D-05-0.101D-03-0.102D-03-0.157D-04 0.456D-03 Coeff-Com: 0.124D-02 0.435D-02 0.155D-02-0.127D-01-0.342D-01 0.536D-01 Coeff-Com: 0.250D+00 0.736D+00 Coeff: -0.266D-05 0.598D-05-0.101D-03-0.102D-03-0.157D-04 0.456D-03 Coeff: 0.124D-02 0.435D-02 0.155D-02-0.127D-01-0.342D-01 0.536D-01 Coeff: 0.250D+00 0.736D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=7.53D-07 DE=-4.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 9.99D-01 2.22D+00 2.31D-01 6.36D-01 7.26D-01 CP: 1.21D+00 1.85D+00 2.50D+00 3.00D+00 1.96D+00 CP: 2.03D+00 1.77D+00 1.12D+00 9.18D-01 E= -4325.65261190683 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.59D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.65261190683 IErMin=15 ErrMin= 4.59D-08 ErrMax= 4.59D-08 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-04 0.105D-03 0.913D-05-0.990D-05-0.288D-03-0.230D-02 Coeff-Com: -0.514D-02-0.114D-02 0.279D-01 0.729D-02-0.401D-01-0.788D-01 Coeff-Com: -0.819D-02 0.281D+00 0.820D+00 Coeff: -0.526D-04 0.105D-03 0.913D-05-0.990D-05-0.288D-03-0.230D-02 Coeff: -0.514D-02-0.114D-02 0.279D-01 0.729D-02-0.401D-01-0.788D-01 Coeff: -0.819D-02 0.281D+00 0.820D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=3.66D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 9.99D-01 2.22D+00 2.31D-01 6.36D-01 7.26D-01 CP: 1.21D+00 1.85D+00 2.50D+00 3.00D+00 1.96D+00 CP: 2.04D+00 1.80D+00 1.14D+00 9.78D-01 1.27D+00 E= -4325.65261190686 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.92D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.65261190686 IErMin=15 ErrMin= 4.59D-08 ErrMax= 4.92D-08 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 4.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04 0.326D-04 0.120D-04 0.315D-05-0.107D-03-0.879D-03 Coeff-Com: -0.200D-02-0.941D-03 0.101D-01 0.397D-02-0.103D-01-0.366D-01 Coeff-Com: -0.268D-01 0.313D-01 0.341D+00 0.692D+00 Coeff: -0.163D-04 0.326D-04 0.120D-04 0.315D-05-0.107D-03-0.879D-03 Coeff: -0.200D-02-0.941D-03 0.101D-01 0.397D-02-0.103D-01-0.366D-01 Coeff: -0.268D-01 0.313D-01 0.341D+00 0.692D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.28D-09 MaxDP=1.04D-07 DE=-3.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65261191 A.U. after 16 cycles Convg = 0.6280D-08 -V/T = 2.0036 KE= 4.310064078847D+03 PE=-1.338315969424D+04 EE= 3.211648901337D+03 Leave Link 502 at Sat Feb 6 19:50:06 2010, MaxMem= 33554432 cpu: 39.1 (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 19:50:06 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:50:06 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:50:13 2010, MaxMem= 33554432 cpu: 6.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.63258022D+00 2.99952552D-01 3.52459449D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.010561621 0.010520251 -0.004416669 2 17 -0.000862509 -0.002826947 -0.000793716 3 17 -0.002705575 -0.000323014 0.001461862 4 17 -0.001727257 -0.002903595 0.000437395 5 6 -0.005790586 0.000043066 0.005718332 6 6 -0.006460995 -0.003218912 -0.009778379 7 17 0.002735314 -0.000375013 0.000098317 8 1 0.000390732 0.001149667 -0.000616152 9 17 -0.003682926 0.000657591 0.004019675 10 17 0.007542183 -0.002723094 0.003869335 ------------------------------------------------------------------- Cartesian Forces: Max 0.010561621 RMS 0.004491213 Leave Link 716 at Sat Feb 6 19:50:13 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 0.008846957 RMS 0.002476386 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 = .24764D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 21 20 22 Use linear search instead of GDIIS. Eigenvalues --- 0.01214 0.02628 0.03565 0.04357 0.04634 Eigenvalues --- 0.05204 0.06625 0.06917 0.07992 0.09176 Eigenvalues --- 0.11243 0.11798 0.12018 0.14365 0.18644 Eigenvalues --- 0.19395 0.21221 0.22866 0.26388 0.27177 Eigenvalues --- 0.29415 0.30652 0.37254 0.428081000.00000 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=-2.77338764D-03 EMin= 1.21416286D-02 Quartic linear search produced a step of 0.00284. Iteration 1 RMS(Cart)= 0.03305324 RMS(Int)= 0.00159908 Iteration 2 RMS(Cart)= 0.00161521 RMS(Int)= 0.00071750 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00071749 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32625 0.00262 0.00005 0.03279 0.03283 4.35909 R2 4.21812 0.00309 -0.00001 0.03574 0.03573 4.25385 R3 4.22718 -0.00112 0.00000 -0.00031 -0.00032 4.22687 R4 3.61364 -0.00071 -0.00006 -0.01813 -0.01804 3.59559 R5 3.53134 -0.00395 -0.00004 -0.03529 -0.03540 3.49594 R6 2.67398 0.00399 0.00002 0.02642 0.02632 2.70030 R7 3.45725 0.00182 0.00000 0.02686 0.02686 3.48411 R8 2.04169 -0.00030 0.00000 -0.00210 -0.00209 2.03960 R9 3.45383 -0.00511 -0.00004 -0.04737 -0.04741 3.40642 R10 3.56964 -0.00885 -0.00004 -0.06733 -0.06737 3.50228 A1 1.70396 -0.00083 0.00008 -0.03139 -0.03031 1.67364 A2 1.68526 -0.00263 0.00002 0.00262 -0.00010 1.68517 A3 2.60087 0.00331 -0.00027 0.04989 0.04872 2.64959 A4 1.83888 0.00160 -0.00029 0.03954 0.03882 1.87771 A5 1.59968 -0.00044 0.00007 -0.01162 -0.01075 1.58894 A6 1.91443 -0.00012 0.00008 0.00104 0.00142 1.91585 A7 1.65711 0.00377 0.00004 0.02876 0.02695 1.68406 A8 1.78088 0.00551 0.00005 0.04384 0.04325 1.82413 A9 2.23904 -0.00121 0.00000 -0.01587 -0.01607 2.22297 A10 1.90670 0.00141 0.00004 0.04855 0.04828 1.95498 A11 2.13035 0.00102 -0.00001 -0.01521 -0.01552 2.11482 A12 2.04242 -0.00057 -0.00004 -0.00248 -0.00249 2.03993 A13 1.89607 0.00043 0.00001 -0.00206 -0.00235 1.89371 A14 2.07089 -0.00031 -0.00001 0.01032 0.01043 2.08132 A15 1.98867 0.00067 0.00000 0.00047 0.00027 1.98895 A16 2.16651 -0.00139 -0.00002 -0.02056 -0.02157 2.14494 A17 2.02068 0.00087 0.00000 -0.00938 -0.00839 2.01229 A18 1.91215 0.00010 0.00002 0.01591 0.01561 1.92775 D1 -2.13685 -0.00024 0.00014 -0.03804 -0.03913 -2.17598 D2 1.79051 -0.00154 0.00008 -0.08508 -0.08626 1.70425 D3 2.26439 0.00034 -0.00003 0.01768 0.01809 2.28248 D4 -0.09143 -0.00096 -0.00009 -0.02936 -0.02905 -0.12048 D5 -0.19046 0.00363 0.00004 0.05729 0.05806 -0.13241 D6 -2.54628 0.00233 -0.00002 0.01025 0.01092 -2.53536 D7 -1.15708 -0.00105 0.00000 -0.05288 -0.05209 -1.20917 D8 1.13456 -0.00048 0.00003 -0.01642 -0.01543 1.11913 D9 -2.97491 -0.00077 0.00000 -0.03525 -0.03544 -3.01035 D10 -0.68327 -0.00020 0.00003 0.00121 0.00121 -0.68206 D11 0.59438 -0.00169 -0.00004 -0.02557 -0.02556 0.56882 D12 2.88602 -0.00112 0.00000 0.01089 0.01109 2.89712 D13 0.17640 -0.00239 0.00001 -0.03719 -0.03707 0.13933 D14 -2.28341 -0.00182 -0.00001 -0.02051 -0.02061 -2.30402 D15 2.58430 -0.00095 -0.00004 -0.06693 -0.06689 2.51741 D16 0.12449 -0.00038 -0.00006 -0.05024 -0.05043 0.07406 Item Value Threshold Converged? Maximum Force 0.008847 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.111305 0.001800 NO RMS Displacement 0.033400 0.001200 NO Predicted change in Energy=-1.443079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:50:13 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 -0.990441 0.334750 0.186016 2 17 0 -1.190463 -1.348356 -1.378639 3 17 0 -3.023166 0.037552 1.106276 4 17 0 1.144176 -0.066098 0.720647 5 6 0 -0.995504 2.171257 0.683517 6 6 0 -0.945708 1.943512 -0.726277 7 17 0 0.342145 3.100083 1.547958 8 1 0 -1.945428 2.476196 1.095295 9 17 0 0.494727 2.345626 -1.732667 10 17 0 -2.507148 2.330461 -1.646595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.306729 0.000000 3 Cl 2.251039 3.384426 0.000000 4 Cl 2.236761 3.391419 4.186430 0.000000 5 C 1.902706 4.083891 2.973691 3.096024 0.000000 6 C 1.849972 3.364799 3.362554 3.240330 1.428939 7 Cl 3.358235 5.540981 4.571597 3.369332 1.843714 8 H 2.514873 4.617090 2.666201 4.018616 1.079308 9 Cl 3.151300 4.075623 5.075665 3.500992 2.844141 10 Cl 3.105114 3.916524 3.619670 4.967847 2.782056 6 7 8 9 10 6 C 0.000000 7 Cl 2.858036 0.000000 8 H 2.145069 2.413945 0.000000 9 Cl 1.802601 3.369716 3.737483 0.000000 10 Cl 1.853325 4.349248 2.802630 3.003147 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5823152 0.4782003 0.4368422 Leave Link 202 at Sat Feb 6 19:50:13 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1536.4025012344 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:50:13 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:50:13 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 19:50:13 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= -4325.84031937340 Leave Link 401 at Sat Feb 6 19:50:15 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65149631857 DIIS: error= 5.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65149631857 IErMin= 1 ErrMin= 5.99D-03 ErrMax= 5.99D-03 EMaxC= 1.00D-01 BMatC= 5.53D-03 BMatP= 5.53D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 GapD= 0.085 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.63D-04 MaxDP=2.02D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.40D-04 CP: 1.00D+00 E= -4325.65253760182 Delta-E= -0.001041283251 Rises=F Damp=T DIIS: error= 3.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65253760182 IErMin= 2 ErrMin= 3.05D-03 ErrMax= 3.05D-03 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 5.53D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.05D-02 Coeff-Com: -0.814D+00 0.181D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.789D+00 0.179D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.23D-04 MaxDP=1.16D-02 DE=-1.04D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.63D-04 CP: 1.00D+00 1.73D+00 E= -4325.65208769044 Delta-E= 0.000449911386 Rises=F Damp=F DIIS: error= 5.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65253760182 IErMin= 2 ErrMin= 3.05D-03 ErrMax= 5.36D-03 EMaxC= 1.00D-01 BMatC= 2.15D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 1.20D-01 WtEn= 8.80D-01 Coeff-Com: -0.683D+00 0.139D+01 0.289D+00 Coeff-En: 0.000D+00 0.651D+00 0.349D+00 Coeff: -0.821D-01 0.740D+00 0.342D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.82D-04 MaxDP=2.49D-02 DE= 4.50D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-04 CP: 1.00D+00 2.06D+00 -1.13D-01 E= -4325.65147732972 Delta-E= 0.000610360720 Rises=F Damp=F DIIS: error= 1.00D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.65253760182 IErMin= 2 ErrMin= 3.05D-03 ErrMax= 1.00D-02 EMaxC= 1.00D-01 BMatC= 4.17D-03 BMatP= 1.41D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.553D+00 0.447D+00 Coeff: 0.000D+00 0.000D+00 0.553D+00 0.447D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=7.07D-04 MaxDP=1.36D-02 DE= 6.10D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-04 CP: 1.00D+00 2.14D+00 3.35D-01 -9.95D-01 E= -4325.65090598919 Delta-E= 0.000571340531 Rises=F Damp=F DIIS: error= 1.03D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -4325.65253760182 IErMin= 2 ErrMin= 3.05D-03 ErrMax= 1.03D-02 EMaxC= 1.00D-01 BMatC= 4.68D-03 BMatP= 1.41D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 9 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.339D+00 0.434D+00 0.227D+00 Coeff: 0.000D+00 0.000D+00 0.339D+00 0.434D+00 0.227D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.73D-04 MaxDP=6.41D-03 DE= 5.71D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 2.00D+00 4.31D-01 7.35D-02 3.36D-01 E= -4325.65374704997 Delta-E= -0.002841060781 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65374704997 IErMin= 6 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 7.88D-05 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.113D+00-0.227D+00 0.130D+00 0.284D+00 0.122D+00 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.498D-01 0.000D+00 0.950D+00 Coeff: 0.112D+00-0.224D+00 0.128D+00 0.281D+00 0.120D+00 0.583D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.52D-05 MaxDP=1.28D-03 DE=-2.84D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 8.71D-06 CP: 1.00D+00 2.01D+00 3.86D-01 2.19D-01 3.38D-01 CP: 6.21D-01 E= -4325.65378970772 Delta-E= -0.000042657752 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65378970772 IErMin= 7 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 6.05D-07 BMatP= 7.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 EnCoef did 1 forward-backward iterations Coeff-Com: 0.435D-01-0.867D-01 0.110D-01 0.603D-01 0.186D-01 0.281D+00 Coeff-Com: 0.673D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.648D-02 Coeff-En: 0.994D+00 Coeff: 0.434D-01-0.866D-01 0.110D-01 0.603D-01 0.186D-01 0.280D+00 Coeff: 0.673D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.22D-06 MaxDP=1.84D-04 DE=-4.27D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.66D-06 CP: 1.00D+00 2.01D+00 3.92D-01 2.12D-01 3.56D-01 CP: 7.66D-01 9.03D-01 E= -4325.65379021816 Delta-E= -0.000000510441 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65379021816 IErMin= 8 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 6.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-02-0.120D-01-0.129D-01-0.867D-02-0.862D-02 0.754D-01 Coeff-Com: 0.374D+00 0.586D+00 Coeff: 0.607D-02-0.120D-01-0.129D-01-0.867D-02-0.862D-02 0.754D-01 Coeff: 0.374D+00 0.586D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=5.48D-05 DE=-5.10D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 2.01D+00 3.93D-01 2.12D-01 3.59D-01 CP: 8.04D-01 1.07D+00 9.61D-01 E= -4325.65379028895 Delta-E= -0.000000070784 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65379028895 IErMin= 9 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.117D-01-0.274D-02-0.940D-02-0.324D-02-0.418D-01 Coeff-Com: -0.903D-01-0.367D-02 0.115D+01 Coeff: -0.584D-02 0.117D-01-0.274D-02-0.940D-02-0.324D-02-0.418D-01 Coeff: -0.903D-01-0.367D-02 0.115D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=7.09D-05 DE=-7.08D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 7.06D-07 CP: 1.00D+00 2.01D+00 3.93D-01 2.14D-01 3.64D-01 CP: 8.40D-01 1.21D+00 1.31D+00 1.62D+00 E= -4325.65379032371 Delta-E= -0.000000034761 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65379032371 IErMin=10 ErrMin= 6.09D-06 ErrMax= 6.09D-06 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 4.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.111D-01 0.307D-02-0.315D-02 0.181D-02-0.602D-01 Coeff-Com: -0.216D+00-0.258D+00 0.674D+00 0.853D+00 Coeff: -0.560D-02 0.111D-01 0.307D-02-0.315D-02 0.181D-02-0.602D-01 Coeff: -0.216D+00-0.258D+00 0.674D+00 0.853D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=5.83D-05 DE=-3.48D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.66D-07 CP: 1.00D+00 2.01D+00 3.93D-01 2.15D-01 3.68D-01 CP: 8.65D-01 1.32D+00 1.56D+00 2.30D+00 1.16D+00 E= -4325.65379033808 Delta-E= -0.000000014370 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65379033808 IErMin=11 ErrMin= 4.10D-06 ErrMax= 4.10D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.252D-02 0.178D-02 0.174D-03 0.144D-02-0.167D-01 Coeff-Com: -0.680D-01-0.954D-01 0.363D-01 0.377D+00 0.763D+00 Coeff: -0.127D-02 0.252D-02 0.178D-02 0.174D-03 0.144D-02-0.167D-01 Coeff: -0.680D-01-0.954D-01 0.363D-01 0.377D+00 0.763D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.45D-07 MaxDP=1.84D-05 DE=-1.44D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 2.01D+00 3.94D-01 2.14D-01 3.69D-01 CP: 8.69D-01 1.34D+00 1.63D+00 2.52D+00 1.49D+00 CP: 1.14D+00 E= -4325.65379034016 Delta-E= -0.000000002084 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65379034016 IErMin=12 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-03-0.152D-02 0.218D-03 0.109D-02 0.258D-03 0.693D-02 Coeff-Com: 0.197D-01 0.168D-01-0.158D+00-0.113D-01 0.371D+00 0.754D+00 Coeff: 0.764D-03-0.152D-02 0.218D-03 0.109D-02 0.258D-03 0.693D-02 Coeff: 0.197D-01 0.168D-01-0.158D+00-0.113D-01 0.371D+00 0.754D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=7.15D-06 DE=-2.08D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 9.45D-08 CP: 1.00D+00 2.01D+00 3.93D-01 2.14D-01 3.69D-01 CP: 8.71D-01 1.35D+00 1.66D+00 2.61D+00 1.64D+00 CP: 1.39D+00 1.03D+00 E= -4325.65379034050 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65379034050 IErMin=13 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 9.64D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-03-0.109D-02-0.227D-03 0.566D-03-0.259D-03 0.720D-02 Coeff-Com: 0.256D-01 0.301D-01-0.873D-01-0.957D-01 0.433D-02 0.392D+00 Coeff-Com: 0.724D+00 Coeff: 0.546D-03-0.109D-02-0.227D-03 0.566D-03-0.259D-03 0.720D-02 Coeff: 0.256D-01 0.301D-01-0.873D-01-0.957D-01 0.433D-02 0.392D+00 Coeff: 0.724D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=2.41D-06 DE=-3.37D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 2.01D+00 3.93D-01 2.14D-01 3.68D-01 CP: 8.71D-01 1.35D+00 1.67D+00 2.64D+00 1.71D+00 CP: 1.50D+00 1.34D+00 1.03D+00 E= -4325.65379034060 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65379034060 IErMin=14 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 2.55D-12 BMatP= 9.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-04-0.635D-04-0.823D-04-0.206D-04-0.847D-04 0.791D-03 Coeff-Com: 0.369D-02 0.460D-02-0.319D-03-0.229D-01-0.374D-01-0.127D-01 Coeff-Com: 0.170D+00 0.894D+00 Coeff: 0.319D-04-0.635D-04-0.823D-04-0.206D-04-0.847D-04 0.791D-03 Coeff: 0.369D-02 0.460D-02-0.319D-03-0.229D-01-0.374D-01-0.127D-01 Coeff: 0.170D+00 0.894D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=1.05D-06 DE=-1.07D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 2.01D+00 3.93D-01 2.14D-01 3.68D-01 CP: 8.71D-01 1.35D+00 1.67D+00 2.65D+00 1.73D+00 CP: 1.54D+00 1.44D+00 1.24D+00 1.39D+00 E= -4325.65379034062 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 9.52D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.65379034062 IErMin=15 ErrMin= 9.52D-08 ErrMax= 9.52D-08 EMaxC= 1.00D-01 BMatC= 4.57D-13 BMatP= 2.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.205D-03 0.308D-04-0.122D-03 0.449D-04-0.137D-02 Coeff-Com: -0.489D-02-0.558D-02 0.189D-01 0.152D-01-0.503D-02-0.927D-01 Coeff-Com: -0.112D+00 0.221D+00 0.967D+00 Coeff: -0.103D-03 0.205D-03 0.308D-04-0.122D-03 0.449D-04-0.137D-02 Coeff: -0.489D-02-0.558D-02 0.189D-01 0.152D-01-0.503D-02-0.927D-01 Coeff: -0.112D+00 0.221D+00 0.967D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=7.66D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 8.99D-09 CP: 1.00D+00 2.01D+00 3.93D-01 2.14D-01 3.68D-01 CP: 8.71D-01 1.35D+00 1.67D+00 2.65D+00 1.74D+00 CP: 1.56D+00 1.50D+00 1.36D+00 1.82D+00 1.50D+00 E= -4325.65379034063 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.65379034063 IErMin=16 ErrMin= 5.81D-08 ErrMax= 5.81D-08 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 4.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-04 0.818D-04 0.326D-04-0.302D-04 0.378D-04-0.683D-03 Coeff-Com: -0.286D-02-0.324D-02 0.649D-02 0.117D-01 0.106D-01-0.306D-01 Coeff-Com: -0.845D-01-0.178D+00 0.345D+00 0.926D+00 Coeff: -0.410D-04 0.818D-04 0.326D-04-0.302D-04 0.378D-04-0.683D-03 Coeff: -0.286D-02-0.324D-02 0.649D-02 0.117D-01 0.106D-01-0.306D-01 Coeff: -0.845D-01-0.178D+00 0.345D+00 0.926D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=5.25D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 4.74D-09 CP: 1.00D+00 2.01D+00 3.93D-01 2.14D-01 3.68D-01 CP: 8.71D-01 1.35D+00 1.67D+00 2.66D+00 1.75D+00 CP: 1.57D+00 1.54D+00 1.42D+00 2.07D+00 2.08D+00 CP: 1.53D+00 E= -4325.65379034067 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.65379034067 IErMin=17 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 2.82D-14 BMatP= 2.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-05-0.155D-04-0.535D-06 0.167D-04-0.718D-05 0.163D-03 Coeff-Com: 0.557D-03 0.668D-03-0.274D-02-0.172D-02 0.291D-02 0.147D-01 Coeff-Com: 0.169D-01-0.815D-01-0.199D+00 0.166D+00 0.108D+01 Coeff: 0.773D-05-0.155D-04-0.535D-06 0.167D-04-0.718D-05 0.163D-03 Coeff: 0.557D-03 0.668D-03-0.274D-02-0.172D-02 0.291D-02 0.147D-01 Coeff: 0.169D-01-0.815D-01-0.199D+00 0.166D+00 0.108D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=3.26D-07 DE=-4.09D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 2.07D-09 CP: 1.00D+00 2.01D+00 3.93D-01 2.14D-01 3.68D-01 CP: 8.71D-01 1.35D+00 1.67D+00 2.66D+00 1.75D+00 CP: 1.57D+00 1.55D+00 1.45D+00 2.21D+00 2.44D+00 CP: 2.16D+00 1.59D+00 E= -4325.65379034063 Delta-E= 0.000000000034 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4325.65379034067 IErMin=17 ErrMin= 2.61D-08 ErrMax= 2.78D-08 EMaxC= 1.00D-01 BMatC= 3.58D-14 BMatP= 2.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-05-0.183D-04-0.965D-05 0.533D-05-0.122D-04 0.202D-03 Coeff-Com: 0.925D-03 0.103D-02-0.221D-02-0.376D-02-0.270D-02 0.104D-01 Coeff-Com: 0.319D-01 0.443D-01-0.161D+00-0.275D+00 0.227D+00 0.113D+01 Coeff: 0.919D-05-0.183D-04-0.965D-05 0.533D-05-0.122D-04 0.202D-03 Coeff: 0.925D-03 0.103D-02-0.221D-02-0.376D-02-0.270D-02 0.104D-01 Coeff: 0.319D-01 0.443D-01-0.161D+00-0.275D+00 0.227D+00 0.113D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=2.09D-07 DE= 3.37D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 1.14D-09 CP: 1.00D+00 2.01D+00 3.93D-01 2.14D-01 3.68D-01 CP: 8.71D-01 1.35D+00 1.67D+00 2.66D+00 1.75D+00 CP: 1.57D+00 1.56D+00 1.46D+00 2.28D+00 2.68D+00 CP: 2.61D+00 2.20D+00 1.47D+00 E= -4325.65379034062 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 2.65D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -4325.65379034067 IErMin=19 ErrMin= 2.65D-09 ErrMax= 2.65D-09 EMaxC= 1.00D-01 BMatC= 1.86D-15 BMatP= 2.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.59D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.92D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.99D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.00D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.358D-07 0.108D-04 0.932D-04 0.927D-04-0.680D-04-0.406D-03 Coeff-Com: -0.109D-02 0.235D-04 0.684D-02 0.249D-01-0.200D-01-0.119D+00 Coeff-Com: -0.100D+00 0.450D+00 0.759D+00 Coeff: -0.358D-07 0.108D-04 0.932D-04 0.927D-04-0.680D-04-0.406D-03 Coeff: -0.109D-02 0.235D-04 0.684D-02 0.249D-01-0.200D-01-0.119D+00 Coeff: -0.100D+00 0.450D+00 0.759D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.45D-09 MaxDP=4.69D-08 DE= 1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65379034 A.U. after 19 cycles Convg = 0.2454D-08 -V/T = 2.0036 KE= 4.310093045364D+03 PE=-1.338429554226D+04 EE= 3.212146205322D+03 Leave Link 502 at Sat Feb 6 19:51:01 2010, MaxMem= 33554432 cpu: 45.6 (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 19:51:01 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:51:01 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:51:08 2010, MaxMem= 33554432 cpu: 6.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.60692594D+00 3.94409313D-01 2.49020338D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004243234 0.000431798 0.002260270 2 17 0.000308949 0.000637205 0.000108349 3 17 -0.000266582 0.000944839 -0.000253299 4 17 -0.001436074 -0.000850501 -0.001156621 5 6 -0.000766973 0.001403175 -0.000539309 6 6 -0.005080097 0.000604536 0.004426115 7 17 -0.000826786 -0.002263049 -0.001268930 8 1 0.000305887 -0.000803538 0.000954829 9 17 0.004211356 0.000719474 -0.002447917 10 17 -0.000692913 -0.000823937 -0.002083486 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080097 RMS 0.001969668 Leave Link 716 at Sat Feb 6 19:51:08 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 0.004895077 RMS 0.001262010 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 = .12620D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 21 20 22 23 DE= -1.18D-03 DEPred=-1.44D-03 R= 8.17D-01 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.8794D+00 6.7628D-01 Trust test= 8.17D-01 RLast= 2.25D-01 DXMaxT set to 1.12D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01148 0.02916 0.03906 0.04347 0.04507 Eigenvalues --- 0.05224 0.06469 0.07697 0.08459 0.09262 Eigenvalues --- 0.11377 0.11606 0.12299 0.14079 0.18417 Eigenvalues --- 0.19329 0.21829 0.23989 0.26316 0.27917 Eigenvalues --- 0.29385 0.31051 0.37248 0.418131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.77910350D-04 EMin= 1.14770620D-02 Quartic linear search produced a step of -0.13080. Iteration 1 RMS(Cart)= 0.01358544 RMS(Int)= 0.00016717 Iteration 2 RMS(Cart)= 0.00012060 RMS(Int)= 0.00010481 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35909 -0.00057 -0.00429 0.00080 -0.00350 4.35559 R2 4.25385 0.00002 -0.00467 0.00546 0.00079 4.25463 R3 4.22687 -0.00150 0.00004 -0.00962 -0.00958 4.21729 R4 3.59559 -0.00164 0.00236 -0.00361 -0.00128 3.59432 R5 3.49594 0.00023 0.00463 -0.00098 0.00366 3.49960 R6 2.70030 0.00004 -0.00344 0.00011 -0.00331 2.69699 R7 3.48411 -0.00233 -0.00351 -0.00363 -0.00715 3.47697 R8 2.03960 -0.00014 0.00027 -0.00063 -0.00036 2.03924 R9 3.40642 0.00490 0.00620 0.00834 0.01454 3.42096 R10 3.50228 0.00144 0.00881 -0.00367 0.00514 3.50742 A1 1.67364 0.00077 0.00397 -0.00673 -0.00296 1.67068 A2 1.68517 -0.00108 0.00001 -0.00645 -0.00608 1.67909 A3 2.64959 -0.00063 -0.00637 0.00146 -0.00482 2.64477 A4 1.87771 -0.00083 -0.00508 0.00274 -0.00225 1.87545 A5 1.58894 -0.00122 0.00141 -0.00725 -0.00599 1.58295 A6 1.91585 -0.00164 -0.00019 -0.00770 -0.00795 1.90791 A7 1.68406 0.00146 -0.00352 0.01511 0.01184 1.69590 A8 1.82413 0.00112 -0.00566 0.00699 0.00142 1.82556 A9 2.22297 -0.00188 0.00210 -0.01400 -0.01190 2.21107 A10 1.95498 0.00036 -0.00631 0.00186 -0.00446 1.95052 A11 2.11482 -0.00025 0.00203 -0.00348 -0.00143 2.11339 A12 2.03993 0.00020 0.00033 0.00987 0.01018 2.05011 A13 1.89371 0.00080 0.00031 0.00419 0.00441 1.89812 A14 2.08132 -0.00106 -0.00136 -0.00250 -0.00390 2.07742 A15 1.98895 0.00068 -0.00004 -0.00453 -0.00455 1.98440 A16 2.14494 0.00013 0.00282 -0.00483 -0.00188 2.14305 A17 2.01229 0.00128 0.00110 0.01412 0.01507 2.02736 A18 1.92775 -0.00037 -0.00204 -0.00152 -0.00360 1.92415 D1 -2.17598 -0.00018 0.00512 -0.02270 -0.01737 -2.19335 D2 1.70425 0.00044 0.01128 -0.01350 -0.00204 1.70220 D3 2.28248 0.00081 -0.00237 0.00521 0.00279 2.28527 D4 -0.12048 0.00144 0.00380 0.01442 0.01812 -0.10236 D5 -0.13241 -0.00028 -0.00759 -0.00392 -0.01160 -0.14400 D6 -2.53536 0.00035 -0.00143 0.00528 0.00373 -2.53163 D7 -1.20917 -0.00004 0.00681 -0.01731 -0.01064 -1.21981 D8 1.11913 -0.00103 0.00202 -0.02802 -0.02613 1.09300 D9 -3.01035 0.00012 0.00464 -0.00771 -0.00307 -3.01342 D10 -0.68206 -0.00088 -0.00016 -0.01842 -0.01856 -0.70062 D11 0.56882 -0.00108 0.00334 -0.02086 -0.01753 0.55129 D12 2.89712 -0.00207 -0.00145 -0.03157 -0.03302 2.86410 D13 0.13933 -0.00025 0.00485 -0.01268 -0.00785 0.13148 D14 -2.30402 -0.00176 0.00270 -0.02465 -0.02199 -2.32601 D15 2.51741 0.00112 0.00875 0.00396 0.01274 2.53015 D16 0.07406 -0.00039 0.00660 -0.00802 -0.00140 0.07266 Item Value Threshold Converged? Maximum Force 0.004895 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.044517 0.001800 NO RMS Displacement 0.013581 0.001200 NO Predicted change in Energy=-2.166536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:51:08 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.986431 0.338992 0.192751 2 17 0 -1.196109 -1.340761 -1.371516 3 17 0 -3.023766 0.050400 1.106553 4 17 0 1.147707 -0.070014 0.701297 5 6 0 -1.000012 2.175988 0.685686 6 6 0 -0.947945 1.948575 -0.722302 7 17 0 0.341120 3.092001 1.550348 8 1 0 -1.948758 2.469913 1.107572 9 17 0 0.502163 2.352984 -1.727691 10 17 0 -2.504779 2.306904 -1.667168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.304878 0.000000 3 Cl 2.251456 3.378828 0.000000 4 Cl 2.231693 3.377103 4.192842 0.000000 5 C 1.902031 4.078977 2.964934 3.107647 0.000000 6 C 1.851907 3.361963 3.355117 3.239305 1.427186 7 Cl 3.344326 5.527181 4.557494 3.371915 1.839933 8 H 2.510736 4.607992 2.647582 4.025468 1.079120 9 Cl 3.155974 4.081022 5.076121 3.491079 2.848201 10 Cl 3.104409 3.886578 3.613127 4.959841 2.795959 6 7 8 9 10 6 C 0.000000 7 Cl 2.852026 0.000000 8 H 2.149851 2.413832 0.000000 9 Cl 1.810295 3.364167 3.749587 0.000000 10 Cl 1.856045 4.366684 2.834593 3.007904 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5829547 0.4789981 0.4381593 Leave Link 202 at Sat Feb 6 19:51:08 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1537.4725295694 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:51:08 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:51:08 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:51:08 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= -4325.83929302318 Leave Link 401 at Sat Feb 6 19:51:10 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65383484627 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65383484627 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 EMaxC= 1.00D-01 BMatC= 3.85D-04 BMatP= 3.85D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.00D-04 MaxDP=4.16D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 1.00D+00 E= -4325.65395660455 Delta-E= -0.000121758286 Rises=F Damp=T DIIS: error= 5.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65395660455 IErMin= 2 ErrMin= 5.92D-04 ErrMax= 5.92D-04 EMaxC= 1.00D-01 BMatC= 9.95D-05 BMatP= 3.85D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03 Coeff-Com: -0.821D+00 0.182D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.816D+00 0.182D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=2.32D-03 DE=-1.22D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-04 CP: 1.00D+00 1.84D+00 E= -4325.65385259379 Delta-E= 0.000104010765 Rises=F Damp=F DIIS: error= 3.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65395660455 IErMin= 2 ErrMin= 5.92D-04 ErrMax= 3.18D-03 EMaxC= 1.00D-01 BMatC= 4.21D-04 BMatP= 9.95D-05 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01 Coeff-Com: -0.776D+00 0.159D+01 0.190D+00 Coeff-En: 0.000D+00 0.727D+00 0.273D+00 Coeff: -0.117D+00 0.857D+00 0.260D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=4.59D-03 DE= 1.04D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.23D-05 CP: 1.00D+00 2.09D+00 -4.87D-01 E= -4325.65375301862 Delta-E= 0.000099575165 Rises=F Damp=F DIIS: error= 4.03D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.65395660455 IErMin= 2 ErrMin= 5.92D-04 ErrMax= 4.03D-03 EMaxC= 1.00D-01 BMatC= 6.38D-04 BMatP= 9.95D-05 IDIUse=3 WtCom= 1.36D-01 WtEn= 8.64D-01 Coeff-Com: -0.453D+00 0.894D+00 0.350D+00 0.209D+00 Coeff-En: 0.000D+00 0.000D+00 0.551D+00 0.449D+00 Coeff: -0.616D-01 0.122D+00 0.524D+00 0.416D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=3.58D-03 DE= 9.96D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 1.00D+00 2.08D+00 2.45D-01 -5.05D-02 E= -4325.65406997177 Delta-E= -0.000316953153 Rises=F Damp=F DIIS: error= 5.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65406997177 IErMin= 5 ErrMin= 5.08D-04 ErrMax= 5.08D-04 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 9.95D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.08D-03 EnCoef did 10 forward-backward iterations Coeff-Com: 0.147D-01-0.350D-01 0.327D+00 0.305D+00 0.388D+00 Coeff-En: 0.000D+00 0.000D+00 0.819D-01 0.128D+00 0.790D+00 Coeff: 0.147D-01-0.349D-01 0.325D+00 0.304D+00 0.390D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=1.52D-03 DE=-3.17D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 5.52D-06 CP: 1.00D+00 2.04D+00 2.98D-01 3.03D-01 4.95D-01 E= -4325.65409695730 Delta-E= -0.000026985522 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65409695730 IErMin= 6 ErrMin= 3.96D-05 ErrMax= 3.96D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 2.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-01-0.123D+00 0.117D+00 0.130D+00 0.192D+00 0.623D+00 Coeff: 0.606D-01-0.123D+00 0.117D+00 0.130D+00 0.192D+00 0.623D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=7.21D-05 DE=-2.70D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 1.00D+00 2.05D+00 2.95D-01 3.18D-01 5.53D-01 CP: 1.07D+00 E= -4325.65409710763 Delta-E= -0.000000150338 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65409710763 IErMin= 7 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-01-0.517D-01-0.102D-01 0.344D-02 0.136D-01 0.330D+00 Coeff-Com: 0.689D+00 Coeff: 0.260D-01-0.517D-01-0.102D-01 0.344D-02 0.136D-01 0.330D+00 Coeff: 0.689D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=6.03D-05 DE=-1.50D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 2.05D+00 2.93D-01 3.29D-01 5.91D-01 CP: 1.34D+00 1.14D+00 E= -4325.65409715681 Delta-E= -0.000000049180 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65409715681 IErMin= 8 ErrMin= 7.74D-06 ErrMax= 7.74D-06 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-02-0.664D-02-0.317D-01-0.274D-01-0.329D-01 0.601D-01 Coeff-Com: 0.406D+00 0.629D+00 Coeff: 0.362D-02-0.664D-02-0.317D-01-0.274D-01-0.329D-01 0.601D-01 Coeff: 0.406D+00 0.629D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=4.32D-05 DE=-4.92D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 7.63D-07 CP: 1.00D+00 2.05D+00 2.95D-01 3.32D-01 6.11D-01 CP: 1.50D+00 1.44D+00 1.15D+00 E= -4325.65409717804 Delta-E= -0.000000021224 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65409717804 IErMin= 9 ErrMin= 6.05D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 6.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.294D-01-0.118D-01-0.195D-01-0.278D-01-0.161D+00 Coeff-Com: -0.188D+00 0.282D+00 0.111D+01 Coeff: -0.146D-01 0.294D-01-0.118D-01-0.195D-01-0.278D-01-0.161D+00 Coeff: -0.188D+00 0.282D+00 0.111D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=6.30D-05 DE=-2.12D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.28D-07 CP: 1.00D+00 2.05D+00 2.99D-01 3.34D-01 6.39D-01 CP: 1.71D+00 1.82D+00 1.90D+00 1.59D+00 E= -4325.65409719393 Delta-E= -0.000000015894 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65409719393 IErMin=10 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-02 0.110D-01 0.203D-02-0.589D-03-0.358D-02-0.703D-01 Coeff-Com: -0.152D+00-0.390D-01 0.425D+00 0.833D+00 Coeff: -0.554D-02 0.110D-01 0.203D-02-0.589D-03-0.358D-02-0.703D-01 Coeff: -0.152D+00-0.390D-01 0.425D+00 0.833D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.58D-05 DE=-1.59D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.39D-07 CP: 1.00D+00 2.05D+00 2.98D-01 3.35D-01 6.45D-01 CP: 1.79D+00 1.97D+00 2.21D+00 2.07D+00 1.39D+00 E= -4325.65409719713 Delta-E= -0.000000003201 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65409719713 IErMin=11 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.350D-02 0.520D-02 0.660D-02 0.724D-02 0.159D-01 Coeff-Com: -0.225D-01-0.126D+00-0.144D+00 0.519D+00 0.741D+00 Coeff: 0.171D-02-0.350D-02 0.520D-02 0.660D-02 0.724D-02 0.159D-01 Coeff: -0.225D-01-0.126D+00-0.144D+00 0.519D+00 0.741D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=1.44D-05 DE=-3.20D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 2.05D+00 2.98D-01 3.36D-01 6.48D-01 CP: 1.81D+00 2.04D+00 2.39D+00 2.35D+00 1.87D+00 CP: 1.09D+00 E= -4325.65409719801 Delta-E= -0.000000000873 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65409719801 IErMin=11 ErrMin= 1.27D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.522D-02 0.150D-02 0.258D-02 0.436D-02 0.297D-01 Coeff-Com: 0.398D-01-0.345D-01-0.195D+00-0.657D-01 0.257D+00 0.963D+00 Coeff: 0.261D-02-0.522D-02 0.150D-02 0.258D-02 0.436D-02 0.297D-01 Coeff: 0.398D-01-0.345D-01-0.195D+00-0.657D-01 0.257D+00 0.963D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=7.45D-06 DE=-8.73D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.37D-08 CP: 1.00D+00 2.05D+00 2.98D-01 3.36D-01 6.49D-01 CP: 1.83D+00 2.07D+00 2.50D+00 2.52D+00 2.20D+00 CP: 1.46D+00 1.38D+00 E= -4325.65409719823 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65409719823 IErMin=13 ErrMin= 2.87D-07 ErrMax= 2.87D-07 EMaxC= 1.00D-01 BMatC= 8.30D-12 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-03-0.196D-02-0.298D-03-0.480D-04 0.782D-03 0.131D-01 Coeff-Com: 0.264D-01 0.651D-02-0.759D-01-0.143D+00 0.240D-02 0.515D+00 Coeff-Com: 0.656D+00 Coeff: 0.987D-03-0.196D-02-0.298D-03-0.480D-04 0.782D-03 0.131D-01 Coeff: 0.264D-01 0.651D-02-0.759D-01-0.143D+00 0.240D-02 0.515D+00 Coeff: 0.656D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.88D-06 DE=-2.25D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 2.05D+00 2.98D-01 3.36D-01 6.49D-01 CP: 1.83D+00 2.08D+00 2.52D+00 2.56D+00 2.30D+00 CP: 1.58D+00 1.64D+00 9.97D-01 E= -4325.65409719827 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65409719827 IErMin=14 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 8.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.470D-03-0.408D-03-0.499D-03-0.667D-03-0.173D-02 Coeff-Com: -0.640D-04 0.798D-02 0.178D-01-0.331D-01-0.422D-01-0.450D-01 Coeff-Com: 0.179D+00 0.918D+00 Coeff: -0.233D-03 0.470D-03-0.408D-03-0.499D-03-0.667D-03-0.173D-02 Coeff: -0.640D-04 0.798D-02 0.178D-01-0.331D-01-0.422D-01-0.450D-01 Coeff: 0.179D+00 0.918D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=5.24D-07 DE=-3.82D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 2.05D+00 2.98D-01 3.36D-01 6.49D-01 CP: 1.83D+00 2.08D+00 2.53D+00 2.58D+00 2.34D+00 CP: 1.64D+00 1.76D+00 1.24D+00 1.23D+00 E= -4325.65409719826 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.65409719827 IErMin=15 ErrMin= 3.77D-08 ErrMax= 3.77D-08 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-03 0.542D-03-0.144D-03-0.220D-03-0.443D-03-0.272D-02 Coeff-Com: -0.416D-02 0.222D-02 0.191D-01 0.102D-01-0.181D-01-0.937D-01 Coeff-Com: -0.424D-01 0.377D+00 0.753D+00 Coeff: -0.272D-03 0.542D-03-0.144D-03-0.220D-03-0.443D-03-0.272D-02 Coeff: -0.416D-02 0.222D-02 0.191D-01 0.102D-01-0.181D-01-0.937D-01 Coeff: -0.424D-01 0.377D+00 0.753D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.91D-07 DE= 1.36D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 4.33D-09 CP: 1.00D+00 2.05D+00 2.98D-01 3.36D-01 6.49D-01 CP: 1.83D+00 2.08D+00 2.53D+00 2.58D+00 2.34D+00 CP: 1.65D+00 1.80D+00 1.31D+00 1.45D+00 1.12D+00 E= -4325.65409719827 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4325.65409719827 IErMin=16 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 1.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-04 0.967D-04 0.162D-04 0.328D-05-0.369D-04-0.522D-03 Coeff-Com: -0.130D-02-0.549D-03 0.257D-02 0.924D-02 0.436D-03-0.165D-01 Coeff-Com: -0.472D-01-0.540D-01 0.235D+00 0.873D+00 Coeff: -0.489D-04 0.967D-04 0.162D-04 0.328D-05-0.369D-04-0.522D-03 Coeff: -0.130D-02-0.549D-03 0.257D-02 0.924D-02 0.436D-03-0.165D-01 Coeff: -0.472D-01-0.540D-01 0.235D+00 0.873D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.08D-09 MaxDP=1.41D-07 DE=-1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65409720 A.U. after 16 cycles Convg = 0.7078D-08 -V/T = 2.0036 KE= 4.310092456347D+03 PE=-1.338648028107D+04 EE= 3.213261197956D+03 Leave Link 502 at Sat Feb 6 19:51:49 2010, MaxMem= 33554432 cpu: 38.7 (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 19:51:49 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:51:49 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:51:56 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.60410290D+00 3.88447025D-01 2.73473724D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002712187 0.000595677 0.000500103 2 17 0.000282231 0.000057403 -0.000063049 3 17 -0.000157079 0.000572332 0.000099078 4 17 -0.000734658 -0.000722836 -0.000310390 5 6 -0.000695875 0.000922649 -0.000117691 6 6 -0.003986103 -0.000269325 0.001894413 7 17 -0.000129942 -0.001061742 -0.000627996 8 1 0.000093696 -0.000327306 0.000176903 9 17 0.002161918 0.000570968 -0.001082961 10 17 0.000453625 -0.000337820 -0.000468410 ------------------------------------------------------------------- Cartesian Forces: Max 0.003986103 RMS 0.001138214 Leave Link 716 at Sat Feb 6 19:51:56 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002463649 RMS 0.000657423 Search for a local minimum. Step number 24 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65742D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 21 20 22 23 24 DE= -3.07D-04 DEPred=-2.17D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 7.31D-02 DXNew= 1.8794D+00 2.1940D-01 Trust test= 1.42D+00 RLast= 7.31D-02 DXMaxT set to 1.12D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01140 0.02840 0.03524 0.03883 0.04465 Eigenvalues --- 0.05044 0.06448 0.07239 0.08545 0.09388 Eigenvalues --- 0.11041 0.11534 0.12323 0.13637 0.18245 Eigenvalues --- 0.19161 0.21846 0.22100 0.25042 0.27198 Eigenvalues --- 0.29296 0.29410 0.37251 0.417521000.00000 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=-8.25626224D-05 EMin= 1.14049713D-02 Quartic linear search produced a step of 0.73298. Iteration 1 RMS(Cart)= 0.01183157 RMS(Int)= 0.00009822 Iteration 2 RMS(Cart)= 0.00009796 RMS(Int)= 0.00003578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35559 -0.00002 -0.00256 0.00362 0.00106 4.35665 R2 4.25463 0.00012 0.00058 0.00322 0.00380 4.25843 R3 4.21729 -0.00065 -0.00702 -0.00270 -0.00972 4.20757 R4 3.59432 -0.00058 -0.00093 0.00134 0.00040 3.59472 R5 3.49960 0.00000 0.00268 -0.00193 0.00074 3.50034 R6 2.69699 -0.00031 -0.00243 -0.00025 -0.00266 2.69433 R7 3.47697 -0.00091 -0.00524 0.00013 -0.00511 3.47186 R8 2.03924 -0.00011 -0.00026 -0.00056 -0.00082 2.03842 R9 3.42096 0.00246 0.01066 0.00288 0.01354 3.43450 R10 3.50742 -0.00021 0.00377 -0.00912 -0.00535 3.50206 A1 1.67068 0.00059 -0.00217 -0.00034 -0.00259 1.66810 A2 1.67909 -0.00081 -0.00445 -0.00374 -0.00819 1.67090 A3 2.64477 -0.00017 -0.00353 0.00174 -0.00183 2.64293 A4 1.87545 -0.00017 -0.00165 0.00197 0.00034 1.87580 A5 1.58295 -0.00077 -0.00439 -0.00261 -0.00705 1.57590 A6 1.90791 -0.00102 -0.00583 -0.00347 -0.00933 1.89857 A7 1.69590 0.00113 0.00868 0.00825 0.01694 1.71284 A8 1.82556 0.00130 0.00104 0.01152 0.01258 1.83814 A9 2.21107 -0.00116 -0.00872 -0.00827 -0.01704 2.19403 A10 1.95052 0.00035 -0.00327 0.00526 0.00193 1.95244 A11 2.11339 0.00004 -0.00105 -0.00368 -0.00482 2.10857 A12 2.05011 -0.00021 0.00746 0.00117 0.00860 2.05871 A13 1.89812 0.00052 0.00323 0.00425 0.00735 1.90547 A14 2.07742 -0.00068 -0.00286 -0.00117 -0.00405 2.07337 A15 1.98440 0.00069 -0.00334 0.00374 0.00037 1.98476 A16 2.14305 -0.00021 -0.00138 -0.00621 -0.00761 2.13544 A17 2.02736 0.00059 0.01105 0.00113 0.01216 2.03952 A18 1.92415 -0.00016 -0.00264 0.00171 -0.00099 1.92316 D1 -2.19335 0.00000 -0.01273 0.00116 -0.01153 -2.20489 D2 1.70220 0.00010 -0.00150 -0.00331 -0.00479 1.69741 D3 2.28527 0.00028 0.00205 0.00607 0.00809 2.29336 D4 -0.10236 0.00037 0.01328 0.00159 0.01483 -0.08753 D5 -0.14400 0.00033 -0.00850 0.01190 0.00340 -0.14060 D6 -2.53163 0.00042 0.00273 0.00743 0.01014 -2.52149 D7 -1.21981 -0.00007 -0.00780 -0.00748 -0.01529 -1.23510 D8 1.09300 -0.00028 -0.01915 -0.00173 -0.02089 1.07211 D9 -3.01342 -0.00024 -0.00225 -0.00654 -0.00879 -3.02221 D10 -0.70062 -0.00046 -0.01360 -0.00079 -0.01438 -0.71500 D11 0.55129 -0.00052 -0.01285 -0.00663 -0.01948 0.53182 D12 2.86410 -0.00074 -0.02420 -0.00089 -0.02507 2.83903 D13 0.13148 -0.00040 -0.00575 -0.00970 -0.01547 0.11601 D14 -2.32601 -0.00071 -0.01612 -0.00516 -0.02130 -2.34731 D15 2.53015 0.00032 0.00934 -0.00542 0.00394 2.53409 D16 0.07266 0.00000 -0.00103 -0.00088 -0.00189 0.07077 Item Value Threshold Converged? Maximum Force 0.002464 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.033987 0.001800 NO RMS Displacement 0.011824 0.001200 NO Predicted change in Energy=-1.071767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:51:56 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.980309 0.343862 0.196110 2 17 0 -1.195399 -1.338659 -1.365271 3 17 0 -3.022049 0.059995 1.106506 4 17 0 1.147495 -0.084203 0.692825 5 6 0 -1.006702 2.181766 0.685952 6 6 0 -0.954592 1.953301 -0.720436 7 17 0 0.345464 3.082417 1.543788 8 1 0 -1.952903 2.469155 1.116846 9 17 0 0.505630 2.368429 -1.719726 10 17 0 -2.503445 2.288919 -1.681066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305440 0.000000 3 Cl 2.253465 3.376769 0.000000 4 Cl 2.226548 3.361335 4.192496 0.000000 5 C 1.902244 4.078789 2.956417 3.126536 0.000000 6 C 1.852299 3.363153 3.346148 3.250768 1.425777 7 Cl 3.327701 5.512060 4.546031 3.375629 1.837229 8 H 2.512084 4.608055 2.635761 4.038799 1.078684 9 Cl 3.158689 4.094098 5.075528 3.499685 2.847680 10 Cl 3.102738 3.869113 3.606607 4.959479 2.802588 6 7 8 9 10 6 C 0.000000 7 Cl 2.844602 0.000000 8 H 2.153680 2.416788 0.000000 9 Cl 1.817460 3.344541 3.755086 0.000000 10 Cl 1.853212 4.375570 2.857253 3.010374 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5835374 0.4804066 0.4385200 Leave Link 202 at Sat Feb 6 19:51:56 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.3703078252 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:51:56 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:51:56 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 19:51:56 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= -4325.83853681160 Leave Link 401 at Sat Feb 6 19:51:58 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65397122552 DIIS: error= 1.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65397122552 IErMin= 1 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 3.18D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.03D-04 MaxDP=4.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-04 CP: 1.00D+00 E= -4325.65408428661 Delta-E= -0.000113061093 Rises=F Damp=T DIIS: error= 6.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65408428661 IErMin= 2 ErrMin= 6.43D-04 ErrMax= 6.43D-04 EMaxC= 1.00D-01 BMatC= 8.29D-05 BMatP= 3.18D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03 Coeff-Com: -0.860D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.854D+00 0.185D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=2.57D-03 DE=-1.13D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 1.00D+00 1.93D+00 E= -4325.65398937380 Delta-E= 0.000094912812 Rises=F Damp=F DIIS: error= 3.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65408428661 IErMin= 2 ErrMin= 6.43D-04 ErrMax= 3.16D-03 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 8.29D-05 IDIUse=3 WtCom= 1.51D-01 WtEn= 8.49D-01 Coeff-Com: -0.813D+00 0.164D+01 0.170D+00 Coeff-En: 0.000D+00 0.725D+00 0.275D+00 Coeff: -0.123D+00 0.864D+00 0.259D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=4.44D-03 DE= 9.49D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.01D-05 CP: 1.00D+00 2.09D+00 -5.06D-01 E= -4325.65387916151 Delta-E= 0.000110212293 Rises=F Damp=F DIIS: error= 3.99D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.65408428661 IErMin= 2 ErrMin= 6.43D-04 ErrMax= 3.99D-03 EMaxC= 1.00D-01 BMatC= 6.22D-04 BMatP= 8.29D-05 IDIUse=3 WtCom= 1.37D-01 WtEn= 8.63D-01 Coeff-Com: -0.448D+00 0.883D+00 0.351D+00 0.215D+00 Coeff-En: 0.000D+00 0.000D+00 0.559D+00 0.441D+00 Coeff: -0.613D-01 0.121D+00 0.531D+00 0.410D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=2.68D-03 DE= 1.10D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.86D-05 CP: 1.00D+00 2.12D+00 2.15D-01 9.59D-02 E= -4325.65420089380 Delta-E= -0.000321732294 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65420089380 IErMin= 5 ErrMin= 1.75D-04 ErrMax= 1.75D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 8.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.379D-02 0.161D-02 0.336D+00 0.277D+00 0.389D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.379D-02 0.160D-02 0.336D+00 0.276D+00 0.390D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=9.17D-04 DE=-3.22D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 6.45D-06 CP: 1.00D+00 2.08D+00 3.02D-01 3.50D-01 5.39D-01 E= -4325.65421432017 Delta-E= -0.000013426363 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65421432017 IErMin= 6 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 7.73D-08 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-01-0.109D+00 0.138D+00 0.125D+00 0.213D+00 0.580D+00 Coeff: 0.534D-01-0.109D+00 0.138D+00 0.125D+00 0.213D+00 0.580D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=9.88D-05 DE=-1.34D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 1.00D+00 2.09D+00 3.05D-01 3.66D-01 6.30D-01 CP: 1.07D+00 E= -4325.65421450079 Delta-E= -0.000000180626 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65421450079 IErMin= 7 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 7.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-01-0.568D-01-0.205D-01-0.841D-02 0.285D-02 0.315D+00 Coeff-Com: 0.739D+00 Coeff: 0.287D-01-0.568D-01-0.205D-01-0.841D-02 0.285D-02 0.315D+00 Coeff: 0.739D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=9.16D-05 DE=-1.81D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 2.10D+00 3.06D-01 3.86D-01 7.00D-01 CP: 1.42D+00 1.18D+00 E= -4325.65421460073 Delta-E= -0.000000099937 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65421460073 IErMin= 8 ErrMin= 8.78D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 8.96D-09 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-03 0.188D-02-0.536D-01-0.443D-01-0.640D-01 0.195D-01 Coeff-Com: 0.441D+00 0.700D+00 Coeff: -0.431D-03 0.188D-02-0.536D-01-0.443D-01-0.640D-01 0.195D-01 Coeff: 0.441D+00 0.700D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=7.03D-05 DE=-9.99D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 8.74D-07 CP: 1.00D+00 2.10D+00 3.10D-01 3.94D-01 7.48D-01 CP: 1.65D+00 1.54D+00 1.25D+00 E= -4325.65421464892 Delta-E= -0.000000048190 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65421464892 IErMin= 9 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 8.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.365D-01-0.101D-01-0.152D-01-0.293D-01-0.166D+00 Coeff-Com: -0.253D+00 0.194D+00 0.126D+01 Coeff: -0.183D-01 0.365D-01-0.101D-01-0.152D-01-0.293D-01-0.166D+00 Coeff: -0.253D+00 0.194D+00 0.126D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=9.42D-05 DE=-4.82D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.83D-07 CP: 1.00D+00 2.10D+00 3.15D-01 4.02D-01 8.05D-01 CP: 1.94D+00 1.99D+00 2.07D+00 1.76D+00 E= -4325.65421467791 Delta-E= -0.000000028995 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65421467791 IErMin=10 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 9.69D-10 BMatP= 2.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.119D-01 0.436D-02 0.198D-02-0.111D-02-0.600D-01 Coeff-Com: -0.152D+00-0.563D-01 0.495D+00 0.763D+00 Coeff: -0.602D-02 0.119D-01 0.436D-02 0.198D-02-0.111D-02-0.600D-01 Coeff: -0.152D+00-0.563D-01 0.495D+00 0.763D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.36D-05 DE=-2.90D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 2.10D+00 3.15D-01 4.04D-01 8.15D-01 CP: 2.00D+00 2.09D+00 2.31D+00 2.11D+00 1.36D+00 E= -4325.65421468093 Delta-E= -0.000000003014 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65421468093 IErMin=11 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 9.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-02-0.708D-02 0.616D-02 0.717D-02 0.101D-01 0.314D-01 Coeff-Com: 0.203D-01-0.125D+00-0.215D+00 0.489D+00 0.779D+00 Coeff: 0.351D-02-0.708D-02 0.616D-02 0.717D-02 0.101D-01 0.314D-01 Coeff: 0.203D-01-0.125D+00-0.215D+00 0.489D+00 0.779D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.54D-07 MaxDP=1.49D-05 DE=-3.01D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 2.10D+00 3.14D-01 4.05D-01 8.19D-01 CP: 2.03D+00 2.15D+00 2.47D+00 2.39D+00 1.83D+00 CP: 1.05D+00 E= -4325.65421468189 Delta-E= -0.000000000959 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65421468189 IErMin=11 ErrMin= 1.42D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.562D-02 0.176D-02 0.231D-02 0.469D-02 0.260D-01 Coeff-Com: 0.421D-01-0.346D-01-0.194D+00 0.592D-02 0.300D+00 0.848D+00 Coeff: 0.282D-02-0.562D-02 0.176D-02 0.231D-02 0.469D-02 0.260D-01 Coeff: 0.421D-01-0.346D-01-0.194D+00 0.592D-02 0.300D+00 0.848D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=5.13D-06 DE=-9.59D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 1.00D+00 2.10D+00 3.15D-01 4.05D-01 8.20D-01 CP: 2.04D+00 2.17D+00 2.53D+00 2.51D+00 2.07D+00 CP: 1.32D+00 1.19D+00 E= -4325.65421468209 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65421468209 IErMin=13 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03-0.953D-03-0.618D-03-0.603D-03-0.146D-03 0.507D-02 Coeff-Com: 0.140D-01 0.125D-01-0.426D-01-0.985D-01-0.227D-01 0.355D+00 Coeff-Com: 0.779D+00 Coeff: 0.487D-03-0.953D-03-0.618D-03-0.603D-03-0.146D-03 0.507D-02 Coeff: 0.140D-01 0.125D-01-0.426D-01-0.985D-01-0.227D-01 0.355D+00 Coeff: 0.779D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.82D-06 DE=-2.07D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 2.10D+00 3.15D-01 4.05D-01 8.20D-01 CP: 2.04D+00 2.17D+00 2.55D+00 2.55D+00 2.16D+00 CP: 1.44D+00 1.43D+00 1.13D+00 E= -4325.65421468212 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65421468212 IErMin=13 ErrMin= 2.37D-07 ErrMax= 3.21D-07 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 6.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-03 0.109D-02-0.547D-03-0.591D-03-0.113D-02-0.473D-02 Coeff-Com: -0.707D-02 0.998D-02 0.349D-01-0.206D-01-0.731D-01-0.106D+00 Coeff-Com: 0.148D+00 0.102D+01 Coeff: -0.546D-03 0.109D-02-0.547D-03-0.591D-03-0.113D-02-0.473D-02 Coeff: -0.707D-02 0.998D-02 0.349D-01-0.206D-01-0.731D-01-0.106D+00 Coeff: 0.148D+00 0.102D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=9.24D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 2.10D+00 3.15D-01 4.05D-01 8.20D-01 CP: 2.04D+00 2.17D+00 2.56D+00 2.56D+00 2.20D+00 CP: 1.48D+00 1.55D+00 1.40D+00 1.42D+00 E= -4325.65421468213 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.91D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.65421468213 IErMin=15 ErrMin= 5.91D-08 ErrMax= 5.91D-08 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 4.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03 0.516D-03-0.909D-04-0.110D-03-0.372D-03-0.241D-02 Coeff-Com: -0.420D-02 0.643D-03 0.187D-01 0.996D-02-0.224D-01-0.835D-01 Coeff-Com: -0.749D-01 0.308D+00 0.851D+00 Coeff: -0.260D-03 0.516D-03-0.909D-04-0.110D-03-0.372D-03-0.241D-02 Coeff: -0.420D-02 0.643D-03 0.187D-01 0.996D-02-0.224D-01-0.835D-01 Coeff: -0.749D-01 0.308D+00 0.851D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=3.64D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 5.55D-09 CP: 1.00D+00 2.10D+00 3.15D-01 4.05D-01 8.20D-01 CP: 2.04D+00 2.17D+00 2.56D+00 2.56D+00 2.21D+00 CP: 1.49D+00 1.58D+00 1.50D+00 1.72D+00 1.38D+00 E= -4325.65421468213 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4325.65421468213 IErMin=16 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 1.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-04-0.741D-04 0.125D-03 0.122D-03 0.157D-03 0.169D-03 Coeff-Com: -0.880D-05-0.293D-02-0.887D-03 0.122D-01 0.105D-01-0.110D-01 Coeff-Com: -0.832D-01-0.151D+00 0.433D+00 0.792D+00 Coeff: 0.364D-04-0.741D-04 0.125D-03 0.122D-03 0.157D-03 0.169D-03 Coeff: -0.880D-05-0.293D-02-0.887D-03 0.122D-01 0.105D-01-0.110D-01 Coeff: -0.832D-01-0.151D+00 0.433D+00 0.792D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.43D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 2.76D-09 CP: 1.00D+00 2.10D+00 3.15D-01 4.05D-01 8.20D-01 CP: 2.04D+00 2.17D+00 2.56D+00 2.56D+00 2.21D+00 CP: 1.49D+00 1.60D+00 1.55D+00 1.91D+00 1.80D+00 CP: 1.30D+00 E= -4325.65421468213 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4325.65421468213 IErMin=17 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 9.91D-15 BMatP= 1.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-04-0.185D-03 0.631D-04 0.670D-04 0.158D-03 0.819D-03 Coeff-Com: 0.126D-02-0.648D-03-0.622D-02-0.545D-03 0.102D-01 0.219D-01 Coeff-Com: 0.602D-02-0.137D+00-0.172D+00 0.149D+00 0.113D+01 Coeff: 0.930D-04-0.185D-03 0.631D-04 0.670D-04 0.158D-03 0.819D-03 Coeff: 0.126D-02-0.648D-03-0.622D-02-0.545D-03 0.102D-01 0.219D-01 Coeff: 0.602D-02-0.137D+00-0.172D+00 0.149D+00 0.113D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.76D-09 MaxDP=1.91D-07 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65421468 A.U. after 17 cycles Convg = 0.8757D-08 -V/T = 2.0036 KE= 4.310097026644D+03 PE=-1.338831110725D+04 EE= 3.214189558100D+03 Leave Link 502 at Sat Feb 6 19:52:39 2010, MaxMem= 33554432 cpu: 41.0 (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 19:52:39 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:52:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:52:46 2010, MaxMem= 33554432 cpu: 6.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.59039029D+00 3.95580713D-01 2.87609851D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000361130 0.000047547 -0.000523960 2 17 0.000195107 -0.000052035 -0.000082561 3 17 0.000060775 0.000302315 0.000119770 4 17 0.000168151 -0.000205040 0.000255620 5 6 0.000251380 0.000081189 0.000111730 6 6 -0.001901235 -0.000457836 0.000404811 7 17 0.000078529 0.000111062 0.000193704 8 1 -0.000080569 -0.000049968 -0.000077054 9 17 0.000565885 0.000081334 -0.000371376 10 17 0.000300847 0.000141431 -0.000030685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901235 RMS 0.000424951 Leave Link 716 at Sat Feb 6 19:52:46 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 0.000680480 RMS 0.000260705 Search for a local minimum. Step number 25 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26070D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 20 22 23 24 25 DE= -1.17D-04 DEPred=-1.07D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 7.01D-02 DXNew= 1.8794D+00 2.1030D-01 Trust test= 1.10D+00 RLast= 7.01D-02 DXMaxT set to 1.12D+00 Eigenvalues --- 0.01176 0.02715 0.03589 0.03900 0.04435 Eigenvalues --- 0.05040 0.06433 0.07332 0.08434 0.09376 Eigenvalues --- 0.11042 0.11476 0.12312 0.13488 0.17555 Eigenvalues --- 0.18872 0.20997 0.22329 0.24582 0.27195 Eigenvalues --- 0.29067 0.29446 0.37257 0.418391000.00000 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: 25 24 RFO step: Lambda=-7.20533794D-06. DIIS coeffs: 1.09756 -0.09756 Iteration 1 RMS(Cart)= 0.00310014 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35665 0.00008 0.00010 -0.00008 0.00002 4.35667 R2 4.25843 -0.00004 0.00037 -0.00008 0.00029 4.25873 R3 4.20757 0.00025 -0.00095 0.00175 0.00081 4.20837 R4 3.59472 0.00003 0.00004 0.00033 0.00037 3.59509 R5 3.50034 -0.00018 0.00007 -0.00253 -0.00246 3.49788 R6 2.69433 0.00015 -0.00026 0.00079 0.00053 2.69486 R7 3.47186 0.00021 -0.00050 0.00098 0.00048 3.47234 R8 2.03842 0.00002 -0.00008 -0.00002 -0.00010 2.03832 R9 3.43450 0.00068 0.00132 0.00256 0.00388 3.43838 R10 3.50206 -0.00021 -0.00052 -0.00098 -0.00150 3.50057 A1 1.66810 0.00042 -0.00025 0.00230 0.00204 1.67014 A2 1.67090 -0.00013 -0.00080 0.00021 -0.00059 1.67032 A3 2.64293 0.00007 -0.00018 0.00079 0.00061 2.64354 A4 1.87580 -0.00004 0.00003 -0.00010 -0.00006 1.87573 A5 1.57590 -0.00043 -0.00069 -0.00148 -0.00216 1.57374 A6 1.89857 -0.00059 -0.00091 -0.00236 -0.00327 1.89530 A7 1.71284 0.00018 0.00165 0.00017 0.00182 1.71465 A8 1.83814 0.00065 0.00123 0.00459 0.00582 1.84395 A9 2.19403 -0.00015 -0.00166 0.00008 -0.00159 2.19244 A10 1.95244 0.00016 0.00019 0.00026 0.00045 1.95289 A11 2.10857 0.00047 -0.00047 0.00143 0.00095 2.10952 A12 2.05871 -0.00041 0.00084 -0.00049 0.00034 2.05905 A13 1.90547 -0.00003 0.00072 -0.00033 0.00039 1.90586 A14 2.07337 -0.00031 -0.00040 -0.00280 -0.00320 2.07017 A15 1.98476 0.00043 0.00004 0.00264 0.00267 1.98743 A16 2.13544 -0.00022 -0.00074 -0.00035 -0.00110 2.13435 A17 2.03952 0.00029 0.00119 0.00121 0.00239 2.04191 A18 1.92316 -0.00013 -0.00010 -0.00079 -0.00088 1.92227 D1 -2.20489 0.00001 -0.00113 0.00352 0.00239 -2.20250 D2 1.69741 0.00003 -0.00047 0.00362 0.00316 1.70057 D3 2.29336 -0.00012 0.00079 0.00108 0.00187 2.29522 D4 -0.08753 -0.00010 0.00145 0.00119 0.00263 -0.08490 D5 -0.14060 0.00018 0.00033 0.00529 0.00562 -0.13498 D6 -2.52149 0.00020 0.00099 0.00540 0.00639 -2.51510 D7 -1.23510 0.00011 -0.00149 0.00273 0.00124 -1.23386 D8 1.07211 0.00006 -0.00204 0.00144 -0.00060 1.07151 D9 -3.02221 -0.00012 -0.00086 0.00112 0.00026 -3.02195 D10 -0.71500 -0.00017 -0.00140 -0.00018 -0.00158 -0.71658 D11 0.53182 0.00020 -0.00190 0.00466 0.00276 0.53458 D12 2.83903 0.00015 -0.00245 0.00336 0.00092 2.83994 D13 0.11601 0.00000 -0.00151 0.00220 0.00069 0.11670 D14 -2.34731 0.00013 -0.00208 0.00234 0.00027 -2.34704 D15 2.53409 0.00003 0.00038 0.00296 0.00334 2.53743 D16 0.07077 0.00016 -0.00018 0.00310 0.00292 0.07369 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.010051 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-9.539129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:52:46 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.978936 0.344736 0.194694 2 17 0 -1.191271 -1.337529 -1.367356 3 17 0 -3.020864 0.062893 1.105683 4 17 0 1.146822 -0.087823 0.698144 5 6 0 -1.007131 2.182375 0.686189 6 6 0 -0.957950 1.953500 -0.720524 7 17 0 0.346900 3.081868 1.542842 8 1 0 -1.952585 2.468331 1.119539 9 17 0 0.503698 2.367178 -1.722060 10 17 0 -2.505492 2.289453 -1.681621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305450 0.000000 3 Cl 2.253621 3.380017 0.000000 4 Cl 2.226974 3.360764 4.190275 0.000000 5 C 1.902440 4.079299 2.953523 3.129449 0.000000 6 C 1.850996 3.362098 3.341413 3.257251 1.426059 7 Cl 3.326745 5.510562 4.543914 3.376438 1.837482 8 H 2.512566 4.609644 2.632023 4.039532 1.078632 9 Cl 3.156330 4.089449 5.072317 3.506854 2.848933 10 Cl 3.103684 3.870522 3.604475 4.965292 2.804118 6 7 8 9 10 6 C 0.000000 7 Cl 2.845817 0.000000 8 H 2.154108 2.417281 0.000000 9 Cl 1.819511 3.345885 3.757425 0.000000 10 Cl 1.852419 4.377353 2.860804 3.010466 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5826381 0.4809477 0.4385217 Leave Link 202 at Sat Feb 6 19:52:46 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.2711711621 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:52:46 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:52:47 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:52:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:52:47 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65421358571 DIIS: error= 3.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65421358571 IErMin= 1 ErrMin= 3.23D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.88D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.01D-05 MaxDP=1.14D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 5.66D-05 CP: 1.00D+00 E= -4325.65422699819 Delta-E= -0.000013412477 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65422699819 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 2.88D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: 0.661D-01 0.934D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.660D-01 0.934D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=1.08D-03 DE=-1.34D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.80D-05 CP: 1.00D+00 9.97D-01 E= -4325.65419476714 Delta-E= 0.000032231046 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65422699819 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 1.96D-06 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: -0.331D-02 0.857D+00 0.147D+00 Coeff-En: 0.000D+00 0.902D+00 0.980D-01 Coeff: -0.726D-03 0.892D+00 0.109D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=6.05D-04 DE= 3.22D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.54D-06 CP: 1.00D+00 1.05D+00 4.35D-01 E= -4325.65422625666 Delta-E= -0.000031489519 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.65422699819 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 4.23D-06 BMatP= 1.96D-06 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 Coeff-Com: -0.523D-02 0.518D+00-0.489D-01 0.536D+00 Coeff-En: 0.000D+00 0.567D+00 0.000D+00 0.433D+00 Coeff: -0.188D-02 0.549D+00-0.175D-01 0.470D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=3.20D-04 DE=-3.15D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.70D-06 CP: 1.00D+00 1.10D+00 1.79D-01 1.13D+00 E= -4325.65422863845 Delta-E= -0.000002381787 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65422863845 IErMin= 5 ErrMin= 8.04D-05 ErrMax= 8.04D-05 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.279D-01 0.594D-01 0.721D-02 0.907D+00 Coeff: -0.138D-02 0.279D-01 0.594D-01 0.721D-02 0.907D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=8.36D-05 DE=-2.38D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.11D+00 2.41D-01 1.26D+00 1.51D+00 E= -4325.65422885512 Delta-E= -0.000000216674 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65422885512 IErMin= 6 ErrMin= 7.56D-06 ErrMax= 7.56D-06 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.775D-01 0.377D-01-0.825D-01 0.457D+00 0.666D+00 Coeff: 0.120D-03-0.775D-01 0.377D-01-0.825D-01 0.457D+00 0.666D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=4.75D-05 DE=-2.17D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.12D+00 2.54D-01 1.41D+00 1.90D+00 CP: 1.20D+00 E= -4325.65422889846 Delta-E= -0.000000043334 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65422889846 IErMin= 7 ErrMin= 5.70D-06 ErrMax= 5.70D-06 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 6.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-03-0.557D-01-0.150D-01-0.300D-01-0.211D+00 0.374D+00 Coeff-Com: 0.937D+00 Coeff: 0.823D-03-0.557D-01-0.150D-01-0.300D-01-0.211D+00 0.374D+00 Coeff: 0.937D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=6.17D-05 DE=-4.33D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 6.24D-07 CP: 1.00D+00 1.14D+00 2.66D-01 1.59D+00 2.34D+00 CP: 1.77D+00 1.35D+00 E= -4325.65422893025 Delta-E= -0.000000031789 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65422893025 IErMin= 8 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03 0.496D-02-0.255D-01 0.214D-01-0.316D+00-0.460D-01 Coeff-Com: 0.526D+00 0.834D+00 Coeff: 0.429D-03 0.496D-02-0.255D-01 0.214D-01-0.316D+00-0.460D-01 Coeff: 0.526D+00 0.834D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=4.35D-05 DE=-3.18D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 1.14D+00 2.73D-01 1.70D+00 2.62D+00 CP: 2.14D+00 1.85D+00 1.33D+00 E= -4325.65422894039 Delta-E= -0.000000010143 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65422894039 IErMin= 9 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.274D-01-0.571D-02 0.213D-01-0.666D-01-0.158D+00 Coeff-Com: -0.112D+00 0.401D+00 0.894D+00 Coeff: -0.193D-03 0.274D-01-0.571D-02 0.213D-01-0.666D-01-0.158D+00 Coeff: -0.112D+00 0.401D+00 0.894D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=2.44D-05 DE=-1.01D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.14D+00 2.75D-01 1.74D+00 2.76D+00 CP: 2.34D+00 2.12D+00 1.77D+00 1.13D+00 E= -4325.65422894225 Delta-E= -0.000000001865 Rises=F Damp=F DIIS: error= 6.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65422894225 IErMin=10 ErrMin= 6.36D-07 ErrMax= 6.36D-07 EMaxC= 1.00D-01 BMatC= 3.24D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-04 0.734D-02 0.707D-03 0.507D-02 0.771D-02-0.368D-01 Coeff-Com: -0.734D-01 0.270D-01 0.258D+00 0.805D+00 Coeff: -0.912D-04 0.734D-02 0.707D-03 0.507D-02 0.771D-02-0.368D-01 Coeff: -0.734D-01 0.270D-01 0.258D+00 0.805D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=4.38D-06 DE=-1.87D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 7.10D-08 CP: 1.00D+00 1.14D+00 2.76D-01 1.75D+00 2.77D+00 CP: 2.36D+00 2.16D+00 1.87D+00 1.26D+00 1.27D+00 E= -4325.65422894237 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65422894237 IErMin=11 ErrMin= 3.48D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 3.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-05-0.301D-02 0.189D-02-0.211D-02 0.230D-01 0.219D-01 Coeff-Com: -0.117D-01-0.103D+00-0.990D-01 0.509D+00 0.663D+00 Coeff: -0.231D-05-0.301D-02 0.189D-02-0.211D-02 0.230D-01 0.219D-01 Coeff: -0.117D-01-0.103D+00-0.990D-01 0.509D+00 0.663D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.56D-06 DE=-1.14D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.14D+00 2.76D-01 1.75D+00 2.78D+00 CP: 2.37D+00 2.19D+00 1.92D+00 1.37D+00 1.62D+00 CP: 1.09D+00 E= -4325.65422894243 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65422894243 IErMin=12 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.267D-02 0.463D-03-0.170D-02 0.803D-02 0.152D-01 Coeff-Com: 0.116D-01-0.448D-01-0.943D-01 0.137D-01 0.241D+00 0.854D+00 Coeff: 0.158D-04-0.267D-02 0.463D-03-0.170D-02 0.803D-02 0.152D-01 Coeff: 0.116D-01-0.448D-01-0.943D-01 0.137D-01 0.241D+00 0.854D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=1.38D-06 DE=-6.73D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.14D+00 2.76D-01 1.75D+00 2.78D+00 CP: 2.38D+00 2.19D+00 1.95D+00 1.41D+00 1.84D+00 CP: 1.41D+00 1.41D+00 E= -4325.65422894248 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65422894248 IErMin=13 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 2.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-05 0.242D-03-0.591D-03 0.202D-03-0.580D-02-0.400D-02 Coeff-Com: 0.895D-02 0.233D-01 0.362D-02-0.203D+00-0.178D+00 0.342D+00 Coeff-Com: 0.101D+01 Coeff: 0.695D-05 0.242D-03-0.591D-03 0.202D-03-0.580D-02-0.400D-02 Coeff: 0.895D-02 0.233D-01 0.362D-02-0.203D+00-0.178D+00 0.342D+00 Coeff: 0.101D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.86D-08 MaxDP=1.28D-06 DE=-4.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.14D+00 2.76D-01 1.75D+00 2.79D+00 CP: 2.38D+00 2.20D+00 1.97D+00 1.45D+00 2.02D+00 CP: 1.71D+00 1.99D+00 1.43D+00 E= -4325.65422894247 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 8.84D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4325.65422894248 IErMin=14 ErrMin= 8.84D-08 ErrMax= 8.84D-08 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 6.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-05 0.845D-03-0.267D-03 0.518D-03-0.426D-02-0.534D-02 Coeff-Com: 0.755D-04 0.195D-01 0.278D-01-0.764D-01-0.132D+00-0.937D-01 Coeff-Com: 0.361D+00 0.903D+00 Coeff: -0.239D-05 0.845D-03-0.267D-03 0.518D-03-0.426D-02-0.534D-02 Coeff: 0.755D-04 0.195D-01 0.278D-01-0.764D-01-0.132D+00-0.937D-01 Coeff: 0.361D+00 0.903D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=5.06D-07 DE= 1.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 4.26D-09 CP: 1.00D+00 1.14D+00 2.76D-01 1.75D+00 2.79D+00 CP: 2.38D+00 2.20D+00 1.98D+00 1.46D+00 2.08D+00 CP: 1.84D+00 2.26D+00 1.87D+00 1.33D+00 E= -4325.65422894248 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4325.65422894248 IErMin=15 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 2.74D-14 BMatP= 4.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-05 0.213D-03 0.264D-04 0.142D-03-0.279D-03-0.818D-03 Coeff-Com: -0.173D-02 0.140D-02 0.830D-02 0.142D-01-0.125D-01-0.798D-01 Coeff-Com: -0.725D-01 0.245D+00 0.898D+00 Coeff: -0.186D-05 0.213D-03 0.264D-04 0.142D-03-0.279D-03-0.818D-03 Coeff: -0.173D-02 0.140D-02 0.830D-02 0.142D-01-0.125D-01-0.798D-01 Coeff: -0.725D-01 0.245D+00 0.898D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.41D-09 MaxDP=1.49D-07 DE=-1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65422894 A.U. after 15 cycles Convg = 0.9412D-08 -V/T = 2.0036 KE= 4.310093957768D+03 PE=-1.338810646007D+04 EE= 3.214087102197D+03 Leave Link 502 at Sat Feb 6 19:53:23 2010, MaxMem= 33554432 cpu: 36.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:53:24 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 19:53:24 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 19:53:30 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.58283896D+00 3.94228071D-01 2.88908745D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000223770 -0.000246272 -0.000120068 2 17 0.000114579 -0.000018003 -0.000062480 3 17 -0.000005796 0.000161482 -0.000003859 4 17 0.000148101 -0.000060736 0.000152260 5 6 0.000460338 -0.000021755 -0.000058687 6 6 -0.001234817 -0.000116417 0.000148806 7 17 -0.000027004 0.000124162 0.000056817 8 1 -0.000089429 0.000002864 -0.000102857 9 17 0.000224264 0.000001892 -0.000041237 10 17 0.000185993 0.000172783 0.000031305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234817 RMS 0.000267651 Leave Link 716 at Sat Feb 6 19:53:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000454106 RMS 0.000164997 Search for a local minimum. Step number 26 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16500D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 20 22 23 24 25 26 DE= -1.43D-05 DEPred=-9.54D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.8794D+00 4.6744D-02 Trust test= 1.49D+00 RLast= 1.56D-02 DXMaxT set to 1.12D+00 Eigenvalues --- 0.00996 0.02730 0.03365 0.03896 0.04202 Eigenvalues --- 0.05390 0.06666 0.07233 0.08611 0.09355 Eigenvalues --- 0.10295 0.11204 0.11952 0.12397 0.14373 Eigenvalues --- 0.18562 0.19961 0.22692 0.23975 0.27216 Eigenvalues --- 0.29326 0.29530 0.37273 0.435741000.00000 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: 26 25 24 RFO step: Lambda=-4.33265377D-06. DIIS coeffs: 2.02577 -1.04673 0.02096 Iteration 1 RMS(Cart)= 0.00632409 RMS(Int)= 0.00001583 Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35667 0.00005 0.00000 0.00093 0.00092 4.35759 R2 4.25873 -0.00001 0.00022 0.00002 0.00025 4.25897 R3 4.20837 0.00018 0.00103 0.00084 0.00187 4.21024 R4 3.59509 0.00010 0.00037 0.00071 0.00107 3.59616 R5 3.49788 0.00007 -0.00254 0.00182 -0.00072 3.49715 R6 2.69486 -0.00017 0.00060 -0.00050 0.00011 2.69497 R7 3.47234 0.00007 0.00060 -0.00073 -0.00013 3.47220 R8 2.03832 0.00003 -0.00008 0.00010 0.00002 2.03834 R9 3.43838 0.00021 0.00369 0.00118 0.00487 3.44325 R10 3.50057 -0.00014 -0.00142 -0.00067 -0.00209 3.49847 A1 1.67014 0.00020 0.00215 0.00104 0.00319 1.67333 A2 1.67032 -0.00001 -0.00043 -0.00040 -0.00083 1.66949 A3 2.64354 -0.00003 0.00066 -0.00149 -0.00084 2.64270 A4 1.87573 0.00000 -0.00007 -0.00175 -0.00181 1.87392 A5 1.57374 -0.00019 -0.00207 0.00044 -0.00162 1.57211 A6 1.89530 -0.00045 -0.00316 -0.00358 -0.00674 1.88856 A7 1.71465 0.00002 0.00151 -0.00030 0.00121 1.71586 A8 1.84395 0.00033 0.00571 0.00313 0.00883 1.85279 A9 2.19244 -0.00008 -0.00127 0.00046 -0.00081 2.19163 A10 1.95289 0.00011 0.00042 0.00050 0.00091 1.95381 A11 2.10952 0.00030 0.00107 -0.00027 0.00081 2.11032 A12 2.05905 -0.00036 0.00017 -0.00202 -0.00184 2.05721 A13 1.90586 -0.00002 0.00024 0.00056 0.00080 1.90666 A14 2.07017 -0.00025 -0.00320 -0.00175 -0.00495 2.06522 A15 1.98743 0.00035 0.00273 0.00359 0.00632 1.99376 A16 2.13435 -0.00026 -0.00096 -0.00223 -0.00320 2.13114 A17 2.04191 0.00020 0.00220 0.00062 0.00281 2.04472 A18 1.92227 -0.00003 -0.00089 0.00023 -0.00064 1.92163 D1 -2.20250 0.00006 0.00269 0.00822 0.01092 -2.19158 D2 1.70057 0.00003 0.00334 0.00587 0.00920 1.70977 D3 2.29522 0.00002 0.00175 0.00577 0.00752 2.30275 D4 -0.08490 0.00000 0.00239 0.00341 0.00581 -0.07909 D5 -0.13498 0.00005 0.00570 0.00489 0.01058 -0.12440 D6 -2.51510 0.00002 0.00634 0.00253 0.00887 -2.50623 D7 -1.23386 -0.00002 0.00159 0.00133 0.00293 -1.23092 D8 1.07151 0.00006 -0.00018 0.00387 0.00369 1.07520 D9 -3.02195 -0.00006 0.00045 0.00230 0.00275 -3.01919 D10 -0.71658 0.00002 -0.00132 0.00484 0.00351 -0.71307 D11 0.53458 0.00010 0.00324 0.00146 0.00471 0.53929 D12 2.83994 0.00017 0.00146 0.00400 0.00547 2.84541 D13 0.11670 0.00009 0.00103 0.00268 0.00371 0.12041 D14 -2.34704 0.00023 0.00072 0.00476 0.00549 -2.34155 D15 2.53743 -0.00003 0.00334 0.00030 0.00364 2.54107 D16 0.07369 0.00011 0.00304 0.00238 0.00542 0.07911 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.021167 0.001800 NO RMS Displacement 0.006324 0.001200 NO Predicted change in Energy=-9.835957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:53:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.977052 0.344213 0.194421 2 17 0 -1.182068 -1.336286 -1.371227 3 17 0 -3.021737 0.065912 1.100627 4 17 0 1.145979 -0.093293 0.709345 5 6 0 -1.006338 2.182244 0.686578 6 6 0 -0.964101 1.952883 -0.720339 7 17 0 0.350669 3.082700 1.537339 8 1 0 -1.950627 2.467752 1.122783 9 17 0 0.499140 2.364408 -1.725120 10 17 0 -2.510673 2.294448 -1.678879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305940 0.000000 3 Cl 2.253752 3.385351 0.000000 4 Cl 2.227963 3.360597 4.189070 0.000000 5 C 1.903007 4.079889 2.951632 3.132260 0.000000 6 C 1.850614 3.360030 3.333233 3.268526 1.426116 7 Cl 3.326498 5.507855 4.545861 3.377132 1.837412 8 H 2.513787 4.613185 2.629943 4.039659 1.078643 9 Cl 3.153565 4.080054 5.066014 3.519277 2.848848 10 Cl 3.108804 3.878411 3.599057 4.977552 2.805530 6 7 8 9 10 6 C 0.000000 7 Cl 2.846438 0.000000 8 H 2.153003 2.417846 0.000000 9 Cl 1.822089 3.343893 3.758003 0.000000 10 Cl 1.851311 4.376377 2.862341 3.010981 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5812461 0.4818759 0.4381124 Leave Link 202 at Sat Feb 6 19:53:31 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1537.9098638311 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:53:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:53:31 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 19:53:31 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= -4325.83933359107 Leave Link 401 at Sat Feb 6 19:53:33 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65419068216 DIIS: error= 5.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65419068216 IErMin= 1 ErrMin= 5.77D-04 ErrMax= 5.77D-04 EMaxC= 1.00D-01 BMatC= 8.50D-05 BMatP= 8.50D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.70D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 9.81D-05 CP: 1.00D+00 E= -4325.65423274834 Delta-E= -0.000042066175 Rises=F Damp=F DIIS: error= 5.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65423274834 IErMin= 2 ErrMin= 5.27D-04 ErrMax= 5.27D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 8.50D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 Coeff-Com: 0.123D+00 0.877D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.122D+00 0.878D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.50D-03 DE=-4.21D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 8.40D-05 CP: 1.00D+00 9.37D-01 E= -4325.65406741061 Delta-E= 0.000165337728 Rises=F Damp=F DIIS: error= 2.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65423274834 IErMin= 2 ErrMin= 5.27D-04 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 1.11D-05 IDIUse=3 WtCom= 1.57D-01 WtEn= 8.43D-01 Coeff-Com: -0.597D-02 0.851D+00 0.155D+00 Coeff-En: 0.000D+00 0.897D+00 0.103D+00 Coeff: -0.937D-03 0.890D+00 0.111D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=1.27D-03 DE= 1.65D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 1.04D+00 4.53D-01 E= -4325.65422378268 Delta-E= -0.000156372076 Rises=F Damp=F DIIS: error= 8.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.65423274834 IErMin= 2 ErrMin= 5.27D-04 ErrMax= 8.90D-04 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 1.11D-05 IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 Coeff-Com: -0.637D-02 0.522D+00-0.788D-01 0.563D+00 Coeff-En: 0.000D+00 0.626D+00 0.000D+00 0.374D+00 Coeff: -0.160D-02 0.600D+00-0.198D-01 0.422D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=7.86D-04 DE=-1.56D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.50D-06 CP: 1.00D+00 1.09D+00 1.94D-01 1.22D+00 E= -4325.65424066655 Delta-E= -0.000016883863 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65424066655 IErMin= 5 ErrMin= 3.91D-05 ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 8.98D-08 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.877D-03-0.401D-01 0.515D-01-0.140D+00 0.113D+01 Coeff: -0.877D-03-0.401D-01 0.515D-01-0.140D+00 0.113D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.41D-04 DE=-1.69D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 1.00D+00 1.12D+00 2.24D-01 1.51D+00 1.82D+00 E= -4325.65424106519 Delta-E= -0.000000398644 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65424106519 IErMin= 6 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 8.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-03-0.898D-01 0.196D-01-0.110D+00 0.423D+00 0.757D+00 Coeff: 0.549D-03-0.898D-01 0.196D-01-0.110D+00 0.423D+00 0.757D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.99D-06 MaxDP=8.71D-05 DE=-3.99D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.13D+00 2.28D-01 1.74D+00 2.25D+00 CP: 1.26D+00 E= -4325.65424120901 Delta-E= -0.000000143815 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65424120901 IErMin= 7 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 9.17D-09 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.963D-03-0.380D-01-0.213D-01 0.196D-01-0.349D+00 0.501D+00 Coeff-Com: 0.888D+00 Coeff: 0.963D-03-0.380D-01-0.213D-01 0.196D-01-0.349D+00 0.501D+00 Coeff: 0.888D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=1.10D-04 DE=-1.44D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.14D+00 2.34D-01 1.98D+00 2.75D+00 CP: 1.87D+00 1.23D+00 E= -4325.65424130914 Delta-E= -0.000000100132 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65424130914 IErMin= 8 ErrMin= 7.55D-06 ErrMax= 7.55D-06 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 9.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-04 0.296D-01-0.123D-01 0.525D-01-0.325D+00-0.114D+00 Coeff-Com: 0.329D+00 0.104D+01 Coeff: 0.900D-04 0.296D-01-0.123D-01 0.525D-01-0.325D+00-0.114D+00 Coeff: 0.329D+00 0.104D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=8.42D-05 DE=-1.00D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 7.31D-07 CP: 1.00D+00 1.15D+00 2.42D-01 2.12D+00 3.00D+00 CP: 2.29D+00 1.78D+00 1.39D+00 E= -4325.65424133871 Delta-E= -0.000000029575 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65424133871 IErMin= 9 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 5.58D-10 BMatP= 4.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03 0.258D-01-0.145D-02 0.231D-01-0.895D-01-0.162D+00 Coeff-Com: -0.204D-01 0.541D+00 0.683D+00 Coeff: -0.219D-03 0.258D-01-0.145D-02 0.231D-01-0.895D-01-0.162D+00 Coeff: -0.204D-01 0.541D+00 0.683D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.39D-05 DE=-2.96D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.32D-07 CP: 1.00D+00 1.15D+00 2.43D-01 2.15D+00 3.00D+00 CP: 2.40D+00 1.91D+00 1.65D+00 1.41D+00 E= -4325.65424134119 Delta-E= -0.000000002478 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65424134119 IErMin=10 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 5.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-04 0.175D-02 0.259D-03 0.113D-03 0.256D-01-0.214D-01 Coeff-Com: -0.457D-01-0.375D-01 0.161D+00 0.916D+00 Coeff: -0.541D-04 0.175D-02 0.259D-03 0.113D-03 0.256D-01-0.214D-01 Coeff: -0.457D-01-0.375D-01 0.161D+00 0.916D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=8.02D-06 DE=-2.48D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.15D+00 2.43D-01 2.16D+00 3.00D+00 CP: 2.43D+00 1.95D+00 1.74D+00 1.59D+00 1.07D+00 E= -4325.65424134159 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65424134159 IErMin=11 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 3.10D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04-0.437D-02 0.614D-03-0.437D-02 0.257D-01 0.229D-01 Coeff-Com: -0.510D-02-0.121D+00-0.856D-01 0.239D+00 0.932D+00 Coeff: 0.211D-04-0.437D-02 0.614D-03-0.437D-02 0.257D-01 0.229D-01 Coeff: -0.510D-02-0.121D+00-0.856D-01 0.239D+00 0.932D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=4.16D-06 DE=-3.97D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 5.70D-08 CP: 1.00D+00 1.15D+00 2.43D-01 2.16D+00 3.00D+00 CP: 2.44D+00 1.97D+00 1.79D+00 1.66D+00 1.13D+00 CP: 1.73D+00 E= -4325.65424134173 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65424134173 IErMin=12 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.177D-03 0.836D-04-0.243D-03-0.574D-02 0.196D-02 Coeff-Com: 0.108D-01 0.112D-01-0.327D-01-0.227D+00-0.370D-01 0.128D+01 Coeff: 0.107D-04-0.177D-03 0.836D-04-0.243D-03-0.574D-02 0.196D-02 Coeff: 0.108D-01 0.112D-01-0.327D-01-0.227D+00-0.370D-01 0.128D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=3.35D-06 DE=-1.37D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 1.15D+00 2.43D-01 2.16D+00 3.00D+00 CP: 2.44D+00 1.98D+00 1.81D+00 1.73D+00 1.21D+00 CP: 2.41D+00 1.48D+00 E= -4325.65424134177 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65424134177 IErMin=13 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 2.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-05 0.154D-02-0.295D-03 0.173D-02-0.125D-01-0.689D-02 Coeff-Com: 0.797D-02 0.496D-01 0.117D-01-0.230D+00-0.356D+00 0.760D+00 Coeff-Com: 0.773D+00 Coeff: -0.265D-05 0.154D-02-0.295D-03 0.173D-02-0.125D-01-0.689D-02 Coeff: 0.797D-02 0.496D-01 0.117D-01-0.230D+00-0.356D+00 0.760D+00 Coeff: 0.773D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.35D-08 MaxDP=1.68D-06 DE=-3.91D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.15D+00 2.43D-01 2.16D+00 3.00D+00 CP: 2.45D+00 1.98D+00 1.82D+00 1.76D+00 1.25D+00 CP: 2.79D+00 1.90D+00 1.28D+00 E= -4325.65424134179 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65424134179 IErMin=14 ErrMin= 6.82D-08 ErrMax= 6.82D-08 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 2.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-05 0.680D-03-0.219D-03 0.960D-03-0.449D-02-0.290D-02 Coeff-Com: 0.161D-02 0.179D-01 0.107D-01-0.612D-01-0.137D+00 0.121D+00 Coeff-Com: 0.333D+00 0.721D+00 Coeff: -0.276D-05 0.680D-03-0.219D-03 0.960D-03-0.449D-02-0.290D-02 Coeff: 0.161D-02 0.179D-01 0.107D-01-0.612D-01-0.137D+00 0.121D+00 Coeff: 0.333D+00 0.721D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=3.22D-07 DE=-2.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 4.51D-09 CP: 1.00D+00 1.15D+00 2.43D-01 2.16D+00 3.00D+00 CP: 2.45D+00 1.98D+00 1.83D+00 1.76D+00 1.26D+00 CP: 2.86D+00 1.98D+00 1.46D+00 1.07D+00 E= -4325.65424134178 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.65424134179 IErMin=15 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 6.88D-14 BMatP= 3.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-05 0.145D-03-0.808D-04 0.290D-03-0.416D-03-0.613D-03 Coeff-Com: -0.552D-03 0.184D-02 0.502D-02 0.534D-02-0.181D-01-0.757D-01 Coeff-Com: 0.627D-01 0.455D+00 0.565D+00 Coeff: -0.134D-05 0.145D-03-0.808D-04 0.290D-03-0.416D-03-0.613D-03 Coeff: -0.552D-03 0.184D-02 0.502D-02 0.534D-02-0.181D-01-0.757D-01 Coeff: 0.627D-01 0.455D+00 0.565D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.96D-09 MaxDP=1.00D-07 DE= 1.36D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65424134 A.U. after 15 cycles Convg = 0.6961D-08 -V/T = 2.0036 KE= 4.310089251653D+03 PE=-1.338737443706D+04 EE= 3.213721080231D+03 Leave Link 502 at Sat Feb 6 19:54:09 2010, MaxMem= 33554432 cpu: 36.4 (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 19:54:09 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:54:09 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:54:16 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.57173132D+00 3.92515969D-01 2.93494995D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000107577 -0.000193521 0.000051250 2 17 -0.000017284 0.000083587 0.000034314 3 17 0.000016444 0.000007436 -0.000134461 4 17 0.000024598 0.000110776 0.000024174 5 6 0.000371381 -0.000183984 -0.000151652 6 6 -0.000278094 0.000177870 -0.000176700 7 17 -0.000085427 0.000143353 0.000030272 8 1 -0.000040273 -0.000003084 0.000026047 9 17 -0.000218112 -0.000201531 0.000238616 10 17 0.000119189 0.000059098 0.000058140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371381 RMS 0.000144248 Leave Link 716 at Sat Feb 6 19:54:16 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000349084 RMS 0.000106961 Search for a local minimum. Step number 27 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10696D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 20 22 23 24 25 26 27 DE= -1.24D-05 DEPred=-9.84D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 3.05D-02 DXNew= 1.8794D+00 9.1562D-02 Trust test= 1.26D+00 RLast= 3.05D-02 DXMaxT set to 1.12D+00 Eigenvalues --- 0.00749 0.02545 0.03388 0.03786 0.04094 Eigenvalues --- 0.05230 0.06367 0.07241 0.08630 0.09586 Eigenvalues --- 0.10562 0.11113 0.11697 0.12780 0.13830 Eigenvalues --- 0.18634 0.19970 0.23538 0.24495 0.27269 Eigenvalues --- 0.29369 0.30477 0.37267 0.431091000.00000 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: 27 26 25 24 RFO step: Lambda=-1.39019660D-06. DIIS coeffs: 1.39641 -0.40377 -0.06330 0.07066 Iteration 1 RMS(Cart)= 0.00437655 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35759 -0.00008 0.00029 -0.00076 -0.00047 4.35713 R2 4.25897 -0.00006 -0.00017 -0.00077 -0.00094 4.25803 R3 4.21024 0.00000 0.00142 -0.00068 0.00075 4.21099 R4 3.59616 0.00002 0.00039 -0.00049 -0.00010 3.59606 R5 3.49715 -0.00004 -0.00032 -0.00036 -0.00068 3.49648 R6 2.69497 -0.00011 0.00023 0.00001 0.00025 2.69521 R7 3.47220 0.00003 0.00030 -0.00027 0.00004 3.47224 R8 2.03834 0.00004 0.00007 0.00011 0.00018 2.03852 R9 3.44325 -0.00035 0.00095 -0.00048 0.00046 3.44371 R10 3.49847 -0.00012 -0.00044 -0.00065 -0.00109 3.49738 A1 1.67333 -0.00004 0.00143 -0.00018 0.00125 1.67458 A2 1.66949 0.00013 0.00026 0.00053 0.00079 1.67028 A3 2.64270 -0.00007 -0.00021 -0.00074 -0.00096 2.64174 A4 1.87392 -0.00005 -0.00074 -0.00103 -0.00177 1.87215 A5 1.57211 0.00001 -0.00013 0.00004 -0.00009 1.57203 A6 1.88856 -0.00018 -0.00199 -0.00193 -0.00392 1.88464 A7 1.71586 -0.00015 -0.00073 -0.00033 -0.00106 1.71480 A8 1.85279 -0.00005 0.00257 0.00123 0.00380 1.85658 A9 2.19163 0.00003 0.00089 0.00076 0.00166 2.19329 A10 1.95381 0.00007 0.00022 -0.00054 -0.00032 1.95348 A11 2.11032 0.00013 0.00065 0.00004 0.00070 2.11103 A12 2.05721 -0.00011 -0.00134 0.00017 -0.00117 2.05604 A13 1.90666 -0.00008 -0.00020 -0.00027 -0.00047 1.90619 A14 2.06522 -0.00019 -0.00165 -0.00223 -0.00388 2.06134 A15 1.99376 0.00013 0.00246 0.00145 0.00392 1.99768 A16 2.13114 -0.00014 -0.00072 -0.00031 -0.00104 2.13011 A17 2.04472 0.00011 0.00024 0.00103 0.00126 2.04598 A18 1.92163 0.00004 -0.00018 0.00004 -0.00013 1.92150 D1 -2.19158 0.00001 0.00513 0.00249 0.00761 -2.18397 D2 1.70977 0.00001 0.00396 0.00276 0.00672 1.71649 D3 2.30275 0.00011 0.00240 0.00310 0.00550 2.30825 D4 -0.07909 0.00011 0.00124 0.00337 0.00461 -0.07448 D5 -0.12440 -0.00008 0.00391 0.00217 0.00609 -0.11831 D6 -2.50623 -0.00007 0.00275 0.00244 0.00519 -2.50104 D7 -1.23092 -0.00005 0.00223 0.00098 0.00322 -1.22770 D8 1.07520 -0.00004 0.00294 0.00025 0.00320 1.07839 D9 -3.01919 0.00009 0.00171 0.00235 0.00406 -3.01513 D10 -0.71307 0.00010 0.00242 0.00163 0.00404 -0.70903 D11 0.53929 0.00006 0.00322 0.00166 0.00489 0.54418 D12 2.84541 0.00007 0.00393 0.00093 0.00487 2.85027 D13 0.12041 0.00019 0.00256 0.00355 0.00610 0.12651 D14 -2.34155 0.00015 0.00368 0.00228 0.00596 -2.33559 D15 2.54107 0.00007 0.00114 0.00336 0.00450 2.54557 D16 0.07911 0.00003 0.00226 0.00210 0.00436 0.08347 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.012905 0.001800 NO RMS Displacement 0.004377 0.001200 NO Predicted change in Energy=-3.072889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:54:16 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.976163 0.343672 0.194465 2 17 0 -1.177126 -1.334282 -1.374069 3 17 0 -3.022746 0.067109 1.095666 4 17 0 1.145587 -0.094020 0.716174 5 6 0 -1.004989 2.181514 0.687147 6 6 0 -0.967321 1.952112 -0.720025 7 17 0 0.352403 3.085062 1.534049 8 1 0 -1.948641 2.466308 1.125428 9 17 0 0.495855 2.358997 -1.727232 10 17 0 -2.513669 2.298509 -1.676074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305692 0.000000 3 Cl 2.253255 3.386711 0.000000 4 Cl 2.228358 3.361899 4.188673 0.000000 5 C 1.902952 4.079101 2.951092 3.131114 0.000000 6 C 1.850256 3.357407 3.327874 3.273179 1.426246 7 Cl 3.327881 5.507015 4.548830 3.377073 1.837432 8 H 2.513561 4.613807 2.628830 4.036956 1.078739 9 Cl 3.149808 4.069877 5.059848 3.522737 2.848378 10 Cl 3.111949 3.882618 3.594558 4.983693 2.806175 6 7 8 9 10 6 C 0.000000 7 Cl 2.847121 0.000000 8 H 2.152460 2.417567 0.000000 9 Cl 1.822335 3.344204 3.758291 0.000000 10 Cl 1.850733 4.374691 2.862836 3.010567 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5807462 0.4824986 0.4380438 Leave Link 202 at Sat Feb 6 19:54:16 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1537.9742980393 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:54:16 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:54:17 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:54:17 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:54:17 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65422359986 DIIS: error= 3.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65422359986 IErMin= 1 ErrMin= 3.71D-04 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 3.42D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.64D-05 MaxDP=9.53D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 6.11D-05 CP: 1.00D+00 E= -4325.65424431377 Delta-E= -0.000020713913 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65424431377 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 3.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: 0.292D-01 0.971D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.291D-01 0.971D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=8.18D-04 DE=-2.07D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.19D-05 CP: 1.00D+00 1.06D+00 E= -4325.65422205588 Delta-E= 0.000022257884 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65424431377 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 4.42D-05 BMatP= 1.28D-06 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.893D-02 0.867D+00 0.141D+00 Coeff-En: 0.000D+00 0.906D+00 0.944D-01 Coeff: -0.209D-02 0.897D+00 0.105D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=5.18D-04 DE= 2.23D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 6.32D-06 CP: 1.00D+00 1.09D+00 4.19D-01 E= -4325.65424434440 Delta-E= -0.000022288514 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.65424434440 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 1.28D-06 IDIUse=3 WtCom= 3.86D-01 WtEn= 6.14D-01 Coeff-Com: -0.662D-02 0.431D+00-0.883D-01 0.664D+00 Coeff-En: 0.000D+00 0.495D+00 0.000D+00 0.505D+00 Coeff: -0.255D-02 0.470D+00-0.340D-01 0.566D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.02D-04 DE=-2.23D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.12D+00 1.19D-01 1.52D+00 E= -4325.65424526552 Delta-E= -0.000000921122 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65424526552 IErMin= 5 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.28D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.427D-03-0.701D-01 0.114D+00 0.647D-01 0.892D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.358D+00 0.642D+00 Coeff: -0.427D-03-0.700D-01 0.114D+00 0.652D-01 0.891D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.38D-06 MaxDP=1.29D-04 DE=-9.21D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.14D+00 2.74D-01 1.81D+00 1.44D+00 E= -4325.65424598115 Delta-E= -0.000000715627 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65424598115 IErMin= 6 ErrMin= 9.24D-06 ErrMax= 9.24D-06 EMaxC= 1.00D-01 BMatC= 6.35D-09 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D-03-0.101D+00 0.511D-01-0.478D-01 0.369D+00 0.727D+00 Coeff: 0.978D-03-0.101D+00 0.511D-01-0.478D-01 0.369D+00 0.727D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=5.10D-05 DE=-7.16D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 9.36D-07 CP: 1.00D+00 1.15D+00 2.89D-01 2.06D+00 1.81D+00 CP: 1.28D+00 E= -4325.65424603114 Delta-E= -0.000000049989 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65424603114 IErMin= 7 ErrMin= 6.44D-06 ErrMax= 6.44D-06 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 6.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-03-0.172D-01-0.426D-01-0.421D-01-0.304D+00 0.448D+00 Coeff-Com: 0.956D+00 Coeff: 0.774D-03-0.172D-01-0.426D-01-0.421D-01-0.304D+00 0.448D+00 Coeff: 0.956D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=6.75D-05 DE=-5.00D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 6.92D-07 CP: 1.00D+00 1.16D+00 3.07D-01 2.38D+00 2.21D+00 CP: 1.93D+00 1.38D+00 E= -4325.65424606754 Delta-E= -0.000000036402 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65424606754 IErMin= 8 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 3.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-04 0.382D-01-0.455D-01-0.343D-02-0.342D+00-0.423D-01 Coeff-Com: 0.600D+00 0.796D+00 Coeff: -0.375D-04 0.382D-01-0.455D-01-0.343D-02-0.342D+00-0.423D-01 Coeff: 0.600D+00 0.796D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=4.42D-05 DE=-3.64D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.54D-07 CP: 1.00D+00 1.16D+00 3.19D-01 2.55D+00 2.46D+00 CP: 2.34D+00 1.90D+00 1.17D+00 E= -4325.65424607722 Delta-E= -0.000000009684 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65424607722 IErMin= 9 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03 0.221D-01-0.944D-02 0.683D-02-0.797D-01-0.133D+00 Coeff-Com: 0.494D-01 0.374D+00 0.769D+00 Coeff: -0.201D-03 0.221D-01-0.944D-02 0.683D-02-0.797D-01-0.133D+00 Coeff: 0.494D-01 0.374D+00 0.769D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=1.66D-05 DE=-9.68D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.17D+00 3.22D-01 2.59D+00 2.54D+00 CP: 2.49D+00 2.10D+00 1.41D+00 1.01D+00 E= -4325.65424607832 Delta-E= -0.000000001097 Rises=F Damp=F DIIS: error= 6.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65424607832 IErMin=10 ErrMin= 6.84D-07 ErrMax= 6.84D-07 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-04 0.161D-02 0.261D-02 0.506D-02 0.238D-01-0.335D-01 Coeff-Com: -0.609D-01-0.341D-02 0.208D+00 0.857D+00 Coeff: -0.612D-04 0.161D-02 0.261D-02 0.506D-02 0.238D-01-0.335D-01 Coeff: -0.609D-01-0.341D-02 0.208D+00 0.857D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=4.52D-06 DE=-1.10D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 7.29D-08 CP: 1.00D+00 1.17D+00 3.22D-01 2.60D+00 2.55D+00 CP: 2.51D+00 2.15D+00 1.50D+00 1.19D+00 1.35D+00 E= -4325.65424607845 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65424607845 IErMin=11 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 2.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-04-0.452D-02 0.374D-02 0.126D-02 0.323D-01 0.140D-01 Coeff-Com: -0.440D-01-0.993D-01-0.838D-01 0.499D+00 0.681D+00 Coeff: 0.151D-04-0.452D-02 0.374D-02 0.126D-02 0.323D-01 0.140D-01 Coeff: -0.440D-01-0.993D-01-0.838D-01 0.499D+00 0.681D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.69D-06 DE=-1.31D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 1.17D+00 3.22D-01 2.60D+00 2.56D+00 CP: 2.52D+00 2.18D+00 1.54D+00 1.29D+00 1.71D+00 CP: 1.12D+00 E= -4325.65424607850 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65424607850 IErMin=12 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-04-0.225D-02 0.135D-02-0.804D-03 0.937D-02 0.116D-01 Coeff-Com: -0.605D-02-0.391D-01-0.786D-01-0.522D-02 0.245D+00 0.864D+00 Coeff: 0.196D-04-0.225D-02 0.135D-02-0.804D-03 0.937D-02 0.116D-01 Coeff: -0.605D-02-0.391D-01-0.786D-01-0.522D-02 0.245D+00 0.864D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=1.73D-06 DE=-5.09D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.17D+00 3.23D-01 2.60D+00 2.56D+00 CP: 2.53D+00 2.18D+00 1.57D+00 1.34D+00 1.95D+00 CP: 1.51D+00 1.40D+00 E= -4325.65424607855 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65424607855 IErMin=13 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-06 0.131D-02-0.150D-02-0.747D-03-0.127D-01-0.784D-03 Coeff-Com: 0.209D-01 0.294D-01-0.243D-02-0.263D+00-0.230D+00 0.449D+00 Coeff-Com: 0.101D+01 Coeff: 0.101D-06 0.131D-02-0.150D-02-0.747D-03-0.127D-01-0.784D-03 Coeff: 0.209D-01 0.294D-01-0.243D-02-0.263D+00-0.230D+00 0.449D+00 Coeff: 0.101D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=1.68D-06 DE=-4.73D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.17D+00 3.23D-01 2.61D+00 2.56D+00 CP: 2.53D+00 2.19D+00 1.59D+00 1.40D+00 2.18D+00 CP: 1.89D+00 2.08D+00 1.39D+00 E= -4325.65424607854 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 6.53D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4325.65424607855 IErMin=14 ErrMin= 6.53D-08 ErrMax= 6.53D-08 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-05 0.111D-02-0.109D-02 0.123D-03-0.780D-02-0.304D-02 Coeff-Com: 0.106D-01 0.219D-01 0.164D-01-0.124D+00-0.166D+00 0.445D-01 Coeff-Com: 0.502D+00 0.706D+00 Coeff: -0.429D-05 0.111D-02-0.109D-02 0.123D-03-0.780D-02-0.304D-02 Coeff: 0.106D-01 0.219D-01 0.164D-01-0.124D+00-0.166D+00 0.445D-01 Coeff: 0.502D+00 0.706D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=4.44D-07 DE= 7.28D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 4.68D-09 CP: 1.00D+00 1.17D+00 3.23D-01 2.61D+00 2.57D+00 CP: 2.54D+00 2.19D+00 1.59D+00 1.41D+00 2.24D+00 CP: 2.00D+00 2.29D+00 1.71D+00 1.11D+00 E= -4325.65424607854 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4325.65424607855 IErMin=15 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 1.98D-14 BMatP= 4.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-05 0.229D-04-0.293D-05 0.288D-03 0.490D-03-0.548D-03 Coeff-Com: -0.153D-02-0.682D-03 0.419D-02 0.224D-01 0.239D-02-0.703D-01 Coeff-Com: -0.807D-01 0.152D+00 0.972D+00 Coeff: -0.124D-05 0.229D-04-0.293D-05 0.288D-03 0.490D-03-0.548D-03 Coeff: -0.153D-02-0.682D-03 0.419D-02 0.224D-01 0.239D-02-0.703D-01 Coeff: -0.807D-01 0.152D+00 0.972D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.94D-09 MaxDP=1.48D-07 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65424608 A.U. after 15 cycles Convg = 0.9936D-08 -V/T = 2.0036 KE= 4.310089448157D+03 PE=-1.338750182335D+04 EE= 3.213783831073D+03 Leave Link 502 at Sat Feb 6 19:54:53 2010, MaxMem= 33554432 cpu: 36.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:54:53 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:54:53 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:55:00 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.56719179D+00 3.89157358D-01 2.96147883D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000171719 -0.000138275 0.000164930 2 17 -0.000056488 0.000049996 0.000030728 3 17 -0.000037255 -0.000062126 -0.000115514 4 17 -0.000007375 0.000088878 -0.000020737 5 6 0.000150547 -0.000145712 -0.000145441 6 6 -0.000043583 0.000256553 -0.000182402 7 17 -0.000056990 0.000075948 -0.000012361 8 1 0.000009555 0.000009089 0.000016206 9 17 -0.000188015 -0.000133061 0.000219291 10 17 0.000057885 -0.000001291 0.000045300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256553 RMS 0.000114253 Leave Link 716 at Sat Feb 6 19:55:00 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 0.000298607 RMS 0.000082493 Search for a local minimum. Step number 28 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82493D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 20 22 23 24 25 26 27 28 DE= -4.74D-06 DEPred=-3.07D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 2.26D-02 DXNew= 1.8794D+00 6.7771D-02 Trust test= 1.54D+00 RLast= 2.26D-02 DXMaxT set to 1.12D+00 Eigenvalues --- 0.00585 0.02539 0.03201 0.03559 0.04077 Eigenvalues --- 0.05163 0.06341 0.07192 0.08357 0.09526 Eigenvalues --- 0.10924 0.11239 0.11680 0.13584 0.13944 Eigenvalues --- 0.18711 0.19774 0.22586 0.24714 0.27205 Eigenvalues --- 0.29206 0.29901 0.37232 0.422501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.74297607D-07. DIIS coeffs: 2.12144 -1.21149 -0.35785 0.51012 -0.06220 Iteration 1 RMS(Cart)= 0.00337649 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35713 -0.00005 -0.00055 0.00034 -0.00021 4.35691 R2 4.25803 0.00000 -0.00097 0.00047 -0.00050 4.25753 R3 4.21099 -0.00004 -0.00030 0.00034 0.00004 4.21103 R4 3.59606 0.00001 -0.00035 -0.00038 -0.00073 3.59533 R5 3.49648 0.00006 0.00046 0.00039 0.00085 3.49733 R6 2.69521 -0.00014 -0.00014 0.00017 0.00003 2.69524 R7 3.47224 0.00000 -0.00048 0.00038 -0.00010 3.47214 R8 2.03852 -0.00001 0.00019 -0.00014 0.00006 2.03858 R9 3.44371 -0.00030 -0.00081 -0.00026 -0.00108 3.44264 R10 3.49738 -0.00008 -0.00070 -0.00059 -0.00128 3.49609 A1 1.67458 -0.00012 0.00004 -0.00085 -0.00082 1.67376 A2 1.67028 0.00009 0.00071 0.00027 0.00098 1.67126 A3 2.64174 -0.00007 -0.00139 0.00029 -0.00109 2.64065 A4 1.87215 -0.00002 -0.00177 0.00030 -0.00147 1.87068 A5 1.57203 0.00009 0.00058 0.00011 0.00070 1.57272 A6 1.88464 -0.00005 -0.00290 -0.00034 -0.00324 1.88140 A7 1.71480 -0.00010 -0.00106 0.00026 -0.00080 1.71400 A8 1.85658 -0.00009 0.00164 0.00071 0.00234 1.85893 A9 2.19329 0.00000 0.00158 -0.00011 0.00147 2.19476 A10 1.95348 0.00004 -0.00052 0.00044 -0.00009 1.95340 A11 2.11103 0.00002 -0.00001 0.00003 0.00001 2.11104 A12 2.05604 -0.00003 -0.00076 -0.00016 -0.00092 2.05512 A13 1.90619 -0.00004 -0.00032 -0.00024 -0.00056 1.90563 A14 2.06134 -0.00011 -0.00273 -0.00052 -0.00324 2.05810 A15 1.99768 0.00005 0.00265 0.00014 0.00279 2.00047 A16 2.13011 -0.00009 -0.00086 -0.00010 -0.00096 2.12914 A17 2.04598 0.00006 0.00085 0.00029 0.00115 2.04712 A18 1.92150 0.00006 0.00024 0.00023 0.00048 1.92197 D1 -2.18397 -0.00001 0.00576 -0.00102 0.00474 -2.17923 D2 1.71649 0.00000 0.00499 -0.00107 0.00392 1.72041 D3 2.30825 0.00011 0.00516 0.00046 0.00562 2.31387 D4 -0.07448 0.00011 0.00439 0.00040 0.00479 -0.06969 D5 -0.11831 -0.00006 0.00357 0.00054 0.00411 -0.11420 D6 -2.50104 -0.00006 0.00280 0.00048 0.00328 -2.49776 D7 -1.22770 -0.00008 0.00184 -0.00051 0.00134 -1.22636 D8 1.07839 -0.00005 0.00223 -0.00054 0.00169 1.08009 D9 -3.01513 0.00009 0.00364 0.00046 0.00410 -3.01103 D10 -0.70903 0.00011 0.00403 0.00042 0.00445 -0.70458 D11 0.54418 -0.00001 0.00261 0.00017 0.00278 0.54695 D12 2.85027 0.00001 0.00300 0.00013 0.00313 2.85340 D13 0.12651 0.00013 0.00524 0.00073 0.00597 0.13248 D14 -2.33559 0.00007 0.00474 -0.00006 0.00468 -2.33090 D15 2.54557 0.00004 0.00347 0.00008 0.00355 2.54911 D16 0.08347 -0.00003 0.00297 -0.00071 0.00227 0.08573 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.010507 0.001800 NO RMS Displacement 0.003377 0.001200 NO Predicted change in Energy=-1.340441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:55:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.975170 0.343227 0.195260 2 17 0 -1.174606 -1.332891 -1.375266 3 17 0 -3.024308 0.067114 1.090106 4 17 0 1.145855 -0.093869 0.720501 5 6 0 -1.003706 2.180746 0.687664 6 6 0 -0.969589 1.951926 -0.719708 7 17 0 0.353847 3.087369 1.530901 8 1 0 -1.946731 2.465215 1.127581 9 17 0 0.493340 2.354816 -1.727846 10 17 0 -2.515740 2.301329 -1.673664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305580 0.000000 3 Cl 2.252988 3.385184 0.000000 4 Cl 2.228379 3.363324 4.189604 0.000000 5 C 1.902565 4.078055 2.951649 3.129787 0.000000 6 C 1.850706 3.355862 3.324126 3.276367 1.426260 7 Cl 3.328744 5.506421 4.552820 3.377026 1.837380 8 H 2.513163 4.613678 2.629347 4.034689 1.078770 9 Cl 3.146641 4.062701 5.054532 3.523669 2.847128 10 Cl 3.114546 3.885258 3.590095 4.987612 2.806538 6 7 8 9 10 6 C 0.000000 7 Cl 2.847096 0.000000 8 H 2.151917 2.417106 0.000000 9 Cl 1.821765 3.342982 3.757606 0.000000 10 Cl 1.850053 4.372828 2.863146 3.010043 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5807514 0.4829766 0.4379081 Leave Link 202 at Sat Feb 6 19:55:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.1254226672 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:55:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:55:00 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:55:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:55:01 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65423373128 DIIS: error= 3.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65423373128 IErMin= 1 ErrMin= 3.26D-04 ErrMax= 3.26D-04 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 2.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.96D-05 MaxDP=7.16D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 4.92D-05 CP: 1.00D+00 E= -4325.65424753725 Delta-E= -0.000013805968 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65424753725 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-02 0.100D+01 Coeff: -0.438D-02 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=1.66D-04 DE=-1.38D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.09D+00 E= -4325.65424705945 Delta-E= 0.000000477799 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65424753725 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.75D-07 IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 Coeff-Com: -0.730D-02 0.809D+00 0.198D+00 Coeff-En: 0.000D+00 0.693D+00 0.307D+00 Coeff: -0.304D-02 0.741D+00 0.262D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=2.56D-04 DE= 4.78D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.83D-06 CP: 1.00D+00 1.10D+00 4.64D-01 E= -4325.65424736686 Delta-E= -0.000000307411 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.65424753725 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.75D-07 IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01 Coeff-Com: -0.634D-02 0.444D+00 0.309D+00 0.254D+00 Coeff-En: 0.000D+00 0.000D+00 0.446D+00 0.554D+00 Coeff: -0.265D-02 0.185D+00 0.389D+00 0.429D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.21D-04 DE=-3.07D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 1.00D+00 1.12D+00 6.75D-01 4.11D-01 E= -4325.65424797643 Delta-E= -0.000000609567 Rises=F Damp=F DIIS: error= 8.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65424797643 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 8.35D-05 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.936D-03-0.209D-01 0.188D+00 0.385D+00 0.449D+00 Coeff: -0.936D-03-0.209D-01 0.188D+00 0.385D+00 0.449D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=1.17D-04 DE=-6.10D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.13D+00 7.87D-01 7.43D-01 7.43D-01 E= -4325.65424828719 Delta-E= -0.000000310764 Rises=F Damp=F DIIS: error= 8.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65424828719 IErMin= 6 ErrMin= 8.05D-06 ErrMax= 8.05D-06 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-03-0.101D+00 0.383D-01 0.156D+00 0.225D+00 0.682D+00 Coeff: 0.806D-03-0.101D+00 0.383D-01 0.156D+00 0.225D+00 0.682D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=4.26D-05 DE=-3.11D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 8.48D-07 CP: 1.00D+00 1.14D+00 8.68D-01 8.72D-01 9.32D-01 CP: 1.19D+00 E= -4325.65424832205 Delta-E= -0.000000034853 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65424832205 IErMin= 7 ErrMin= 5.34D-06 ErrMax= 5.34D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 5.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.808D-03-0.350D-01-0.582D-01-0.103D+00-0.106D+00 0.328D+00 Coeff-Com: 0.974D+00 Coeff: 0.808D-03-0.350D-01-0.582D-01-0.103D+00-0.106D+00 0.328D+00 Coeff: 0.974D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=5.01D-05 DE=-3.49D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 5.78D-07 CP: 1.00D+00 1.15D+00 9.58D-01 9.95D-01 1.15D+00 CP: 1.75D+00 1.35D+00 E= -4325.65424834492 Delta-E= -0.000000022875 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65424834492 IErMin= 8 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03 0.277D-01-0.611D-01-0.152D+00-0.192D+00-0.885D-01 Coeff-Com: 0.709D+00 0.757D+00 Coeff: 0.135D-03 0.277D-01-0.611D-01-0.152D+00-0.192D+00-0.885D-01 Coeff: 0.709D+00 0.757D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=3.76D-05 DE=-2.29D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 1.16D+00 1.02D+00 1.08D+00 1.29D+00 CP: 2.14D+00 1.93D+00 1.08D+00 E= -4325.65424835285 Delta-E= -0.000000007930 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65424835285 IErMin= 9 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.210D-01-0.608D-02-0.245D-01-0.389D-01-0.117D+00 Coeff-Com: -0.124D-01 0.301D+00 0.878D+00 Coeff: -0.193D-03 0.210D-01-0.608D-02-0.245D-01-0.389D-01-0.117D+00 Coeff: -0.124D-01 0.301D+00 0.878D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.99D-07 MaxDP=1.54D-05 DE=-7.93D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.16D+00 1.03D+00 1.11D+00 1.34D+00 CP: 2.30D+00 2.15D+00 1.36D+00 1.05D+00 E= -4325.65424835374 Delta-E= -0.000000000886 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65424835374 IErMin=10 ErrMin= 5.67D-07 ErrMax= 5.67D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-04 0.184D-02 0.566D-02 0.100D-01 0.995D-02-0.130D-01 Coeff-Com: -0.683D-01-0.196D-01 0.172D+00 0.901D+00 Coeff: -0.571D-04 0.184D-02 0.566D-02 0.100D-01 0.995D-02-0.130D-01 Coeff: -0.683D-01-0.196D-01 0.172D+00 0.901D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=3.66D-06 DE=-8.86D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 5.35D-08 CP: 1.00D+00 1.16D+00 1.03D+00 1.11D+00 1.35D+00 CP: 2.32D+00 2.19D+00 1.43D+00 1.21D+00 1.37D+00 E= -4325.65424835381 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65424835381 IErMin=11 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 5.48D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04-0.418D-02 0.508D-02 0.115D-01 0.150D-01 0.211D-01 Coeff-Com: -0.334D-01-0.862D-01-0.120D+00 0.454D+00 0.737D+00 Coeff: 0.164D-04-0.418D-02 0.508D-02 0.115D-01 0.150D-01 0.211D-01 Coeff: -0.334D-01-0.862D-01-0.120D+00 0.454D+00 0.737D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.78D-08 MaxDP=2.04D-06 DE=-7.28D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 1.16D+00 1.04D+00 1.12D+00 1.35D+00 CP: 2.33D+00 2.21D+00 1.47D+00 1.28D+00 1.75D+00 CP: 1.22D+00 E= -4325.65424835384 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65424835384 IErMin=12 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 5.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04-0.145D-02 0.339D-03 0.103D-02 0.187D-02 0.768D-02 Coeff-Com: 0.625D-02-0.200D-01-0.712D-01-0.979D-01 0.187D+00 0.986D+00 Coeff: 0.153D-04-0.145D-02 0.339D-03 0.103D-02 0.187D-02 0.768D-02 Coeff: 0.625D-02-0.200D-01-0.712D-01-0.979D-01 0.187D+00 0.986D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.50D-08 MaxDP=1.48D-06 DE=-3.55D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.16D+00 1.04D+00 1.12D+00 1.35D+00 CP: 2.33D+00 2.22D+00 1.49D+00 1.33D+00 2.02D+00 CP: 1.70D+00 1.49D+00 E= -4325.65424835388 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 8.50D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65424835388 IErMin=13 ErrMin= 8.50D-08 ErrMax= 8.50D-08 EMaxC= 1.00D-01 BMatC= 6.44D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-06 0.120D-02-0.233D-02-0.492D-02-0.634D-02-0.527D-02 Coeff-Com: 0.208D-01 0.285D-01 0.133D-01-0.298D+00-0.247D+00 0.622D+00 Coeff-Com: 0.878D+00 Coeff: 0.730D-06 0.120D-02-0.233D-02-0.492D-02-0.634D-02-0.527D-02 Coeff: 0.208D-01 0.285D-01 0.133D-01-0.298D+00-0.247D+00 0.622D+00 Coeff: 0.878D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=1.22D-06 DE=-3.55D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 7.96D-09 CP: 1.00D+00 1.16D+00 1.04D+00 1.12D+00 1.35D+00 CP: 2.34D+00 2.23D+00 1.51D+00 1.36D+00 2.25D+00 CP: 2.09D+00 2.13D+00 1.21D+00 E= -4325.65424835386 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 2.69D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4325.65424835388 IErMin=14 ErrMin= 2.69D-08 ErrMax= 2.69D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 6.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-05 0.101D-02-0.134D-02-0.283D-02-0.386D-02-0.466D-02 Coeff-Com: 0.970D-02 0.193D-01 0.253D-01-0.143D+00-0.178D+00 0.128D+00 Coeff-Com: 0.512D+00 0.640D+00 Coeff: -0.315D-05 0.101D-02-0.134D-02-0.283D-02-0.386D-02-0.466D-02 Coeff: 0.970D-02 0.193D-01 0.253D-01-0.143D+00-0.178D+00 0.128D+00 Coeff: 0.512D+00 0.640D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=3.28D-07 DE= 2.18D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.90D-09 CP: 1.00D+00 1.16D+00 1.04D+00 1.12D+00 1.35D+00 CP: 2.34D+00 2.23D+00 1.51D+00 1.37D+00 2.31D+00 CP: 2.20D+00 2.33D+00 1.43D+00 9.65D-01 E= -4325.65424835387 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.58D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4325.65424835388 IErMin=15 ErrMin= 6.58D-09 ErrMax= 6.58D-09 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-05 0.217D-03-0.143D-03-0.354D-03-0.512D-03-0.955D-03 Coeff-Com: 0.559D-03 0.268D-02 0.858D-02-0.922D-02-0.299D-01-0.527D-01 Coeff-Com: 0.607D-01 0.224D+00 0.797D+00 Coeff: -0.156D-05 0.217D-03-0.143D-03-0.354D-03-0.512D-03-0.955D-03 Coeff: 0.559D-03 0.268D-02 0.858D-02-0.922D-02-0.299D-01-0.527D-01 Coeff: 0.607D-01 0.224D+00 0.797D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.48D-09 MaxDP=8.69D-08 DE=-1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65424835 A.U. after 15 cycles Convg = 0.5477D-08 -V/T = 2.0036 KE= 4.310091426325D+03 PE=-1.338780766366D+04 EE= 3.213936566318D+03 Leave Link 502 at Sat Feb 6 19:55:36 2010, MaxMem= 33554432 cpu: 35.4 (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 19:55:36 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:55:36 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:55:43 2010, MaxMem= 33554432 cpu: 6.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.56500089D+00 3.87800037D-01 2.97819335D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000097518 -0.000036764 0.000031326 2 17 -0.000023246 0.000011651 0.000014501 3 17 -0.000004130 -0.000046090 -0.000028259 4 17 -0.000002618 0.000033593 -0.000001391 5 6 -0.000070974 -0.000045706 -0.000082162 6 6 0.000019752 0.000066833 -0.000008482 7 17 0.000011606 0.000044783 0.000021919 8 1 0.000003899 0.000006858 0.000019865 9 17 -0.000022521 -0.000017524 0.000032871 10 17 -0.000009287 -0.000017634 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097518 RMS 0.000036960 Leave Link 716 at Sat Feb 6 19:55:43 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 0.000053878 RMS 0.000022896 Search for a local minimum. Step number 29 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22896D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 20 22 23 24 25 26 27 28 29 DE= -2.28D-06 DEPred=-1.34D-06 R= 1.70D+00 SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.8794D+00 5.2360D-02 Trust test= 1.70D+00 RLast= 1.75D-02 DXMaxT set to 1.12D+00 Eigenvalues --- 0.00639 0.02372 0.03093 0.03697 0.04069 Eigenvalues --- 0.05138 0.06317 0.07237 0.07883 0.09649 Eigenvalues --- 0.10794 0.11219 0.11435 0.12547 0.13827 Eigenvalues --- 0.18663 0.19346 0.20628 0.24219 0.27115 Eigenvalues --- 0.28680 0.29783 0.37241 0.411141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-6.05176730D-08. DIIS coeffs: 1.31458 -0.48983 0.10926 0.15008 -0.08410 Iteration 1 RMS(Cart)= 0.00037569 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35691 -0.00002 -0.00004 -0.00004 -0.00008 4.35683 R2 4.25753 0.00001 0.00001 -0.00002 -0.00001 4.25752 R3 4.21103 -0.00002 -0.00017 0.00001 -0.00016 4.21086 R4 3.59533 0.00002 -0.00025 0.00017 -0.00008 3.59525 R5 3.49733 0.00002 0.00023 0.00002 0.00024 3.49757 R6 2.69524 -0.00004 0.00000 -0.00008 -0.00007 2.69517 R7 3.47214 0.00005 0.00001 0.00019 0.00021 3.47235 R8 2.03858 0.00000 -0.00002 0.00003 0.00001 2.03859 R9 3.44264 -0.00004 -0.00042 0.00012 -0.00030 3.44234 R10 3.49609 0.00000 -0.00020 0.00007 -0.00014 3.49596 A1 1.67376 -0.00005 -0.00051 -0.00021 -0.00073 1.67303 A2 1.67126 0.00003 0.00018 0.00020 0.00038 1.67164 A3 2.64065 -0.00002 -0.00007 -0.00003 -0.00010 2.64055 A4 1.87068 0.00000 -0.00004 0.00006 0.00002 1.87070 A5 1.57272 0.00004 0.00016 -0.00005 0.00011 1.57283 A6 1.88140 0.00003 -0.00016 0.00000 -0.00016 1.88124 A7 1.71400 -0.00001 0.00001 0.00009 0.00009 1.71410 A8 1.85893 -0.00003 -0.00002 0.00004 0.00002 1.85895 A9 2.19476 -0.00001 0.00009 0.00005 0.00014 2.19490 A10 1.95340 0.00002 0.00001 0.00006 0.00006 1.95346 A11 2.11104 -0.00002 -0.00009 -0.00002 -0.00011 2.11093 A12 2.05512 0.00003 0.00007 0.00010 0.00017 2.05529 A13 1.90563 -0.00002 -0.00011 -0.00010 -0.00021 1.90542 A14 2.05810 -0.00003 -0.00028 -0.00010 -0.00038 2.05772 A15 2.00047 0.00000 0.00000 0.00011 0.00011 2.00057 A16 2.12914 -0.00001 0.00000 0.00000 0.00000 2.12915 A17 2.04712 0.00000 0.00016 -0.00008 0.00008 2.04720 A18 1.92197 0.00002 0.00014 0.00001 0.00015 1.92213 D1 -2.17923 -0.00002 -0.00036 -0.00059 -0.00095 -2.18018 D2 1.72041 -0.00002 -0.00029 -0.00056 -0.00084 1.71956 D3 2.31387 0.00002 0.00046 -0.00003 0.00043 2.31430 D4 -0.06969 0.00003 0.00054 0.00001 0.00054 -0.06914 D5 -0.11420 -0.00001 0.00000 0.00003 0.00003 -0.11417 D6 -2.49776 0.00000 0.00007 0.00007 0.00014 -2.49762 D7 -1.22636 -0.00002 -0.00023 -0.00028 -0.00051 -1.22687 D8 1.08009 -0.00003 -0.00032 -0.00024 -0.00057 1.07952 D9 -3.01103 0.00003 0.00042 -0.00006 0.00036 -3.01068 D10 -0.70458 0.00003 0.00033 -0.00003 0.00030 -0.70428 D11 0.54695 0.00000 -0.00006 -0.00001 -0.00008 0.54688 D12 2.85340 -0.00001 -0.00015 0.00002 -0.00013 2.85327 D13 0.13248 0.00003 0.00062 0.00012 0.00074 0.13322 D14 -2.33090 0.00001 0.00009 0.00022 0.00031 -2.33060 D15 2.54911 0.00001 0.00037 0.00005 0.00042 2.54954 D16 0.08573 -0.00001 -0.00016 0.00015 -0.00001 0.08572 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-8.674587D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3056 -DE/DX = 0.0 ! ! R2 R(1,3) 2.253 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2284 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9026 -DE/DX = 0.0 ! ! R5 R(1,6) 1.8507 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4263 -DE/DX = 0.0 ! ! R7 R(5,7) 1.8374 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0788 -DE/DX = 0.0 ! ! R9 R(6,9) 1.8218 -DE/DX = 0.0 ! ! R10 R(6,10) 1.8501 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.8995 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 95.7562 -DE/DX = 0.0 ! ! A3 A(2,1,5) 151.298 -DE/DX = 0.0 ! ! A4 A(2,1,6) 107.1821 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.1104 -DE/DX = 0.0 ! ! A6 A(3,1,6) 107.7962 -DE/DX = 0.0 ! ! A7 A(4,1,5) 98.2051 -DE/DX = 0.0 ! ! A8 A(4,1,6) 106.5087 -DE/DX = 0.0 ! ! A9 A(1,5,7) 125.7506 -DE/DX = 0.0 ! ! A10 A(1,5,8) 111.9215 -DE/DX = 0.0 ! ! A11 A(6,5,7) 120.9538 -DE/DX = 0.0 ! ! A12 A(6,5,8) 117.7498 -DE/DX = 0.0 ! ! A13 A(7,5,8) 109.1846 -DE/DX = 0.0 ! ! A14 A(1,6,9) 117.9203 -DE/DX = 0.0 ! ! A15 A(1,6,10) 114.6182 -DE/DX = 0.0 ! ! A16 A(5,6,9) 121.991 -DE/DX = 0.0 ! ! A17 A(5,6,10) 117.2915 -DE/DX = 0.0 ! ! A18 A(9,6,10) 110.121 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -124.8605 -DE/DX = 0.0 ! ! D2 D(2,1,5,8) 98.572 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 132.5748 -DE/DX = 0.0 ! ! D4 D(3,1,5,8) -3.9927 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) -6.5434 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) -143.1109 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -70.2654 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 61.8844 -DE/DX = 0.0 ! ! D9 D(3,1,6,9) -172.5195 -DE/DX = 0.0 ! ! D10 D(3,1,6,10) -40.3697 -DE/DX = 0.0 ! ! D11 D(4,1,6,9) 31.3381 -DE/DX = 0.0 ! ! D12 D(4,1,6,10) 163.4879 -DE/DX = 0.0 ! ! D13 D(7,5,6,9) 7.5904 -DE/DX = 0.0 ! ! D14 D(7,5,6,10) -133.5509 -DE/DX = 0.0 ! ! D15 D(8,5,6,9) 146.0535 -DE/DX = 0.0 ! ! D16 D(8,5,6,10) 4.9122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.282 Angstoms. Leave Link 103 at Sat Feb 6 19:55:43 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.975170 0.343227 0.195260 2 17 0 -1.174606 -1.332891 -1.375266 3 17 0 -3.024308 0.067114 1.090106 4 17 0 1.145855 -0.093869 0.720501 5 6 0 -1.003706 2.180746 0.687664 6 6 0 -0.969589 1.951926 -0.719708 7 17 0 0.353847 3.087369 1.530901 8 1 0 -1.946731 2.465215 1.127581 9 17 0 0.493340 2.354816 -1.727846 10 17 0 -2.515740 2.301329 -1.673664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305580 0.000000 3 Cl 2.252988 3.385184 0.000000 4 Cl 2.228379 3.363324 4.189604 0.000000 5 C 1.902565 4.078055 2.951649 3.129787 0.000000 6 C 1.850706 3.355862 3.324126 3.276367 1.426260 7 Cl 3.328744 5.506421 4.552820 3.377026 1.837380 8 H 2.513163 4.613678 2.629347 4.034689 1.078770 9 Cl 3.146641 4.062701 5.054532 3.523669 2.847128 10 Cl 3.114546 3.885258 3.590095 4.987612 2.806538 6 7 8 9 10 6 C 0.000000 7 Cl 2.847096 0.000000 8 H 2.151917 2.417106 0.000000 9 Cl 1.821765 3.342982 3.757606 0.000000 10 Cl 1.850053 4.372828 2.863146 3.010043 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5807514 0.4829766 0.4379081 Leave Link 202 at Sat Feb 6 19:55:43 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.03369-100.73721-100.73439-100.72010-100.65646 Alpha occ. eigenvalues -- -100.65332-100.62451 -35.67337 -31.02964 -31.02594 Alpha occ. eigenvalues -- -31.01161 -10.17929 -10.11071 -9.30444 -9.30124 Alpha occ. eigenvalues -- -9.28773 -9.22233 -9.21940 -9.18963 -7.07843 Alpha occ. eigenvalues -- -7.07506 -7.06550 -7.06518 -7.06236 -7.06213 Alpha occ. eigenvalues -- -7.06153 -7.04929 -7.04892 -6.99220 -6.98972 Alpha occ. eigenvalues -- -6.98573 -6.98449 -6.98268 -6.98119 -6.95901 Alpha occ. eigenvalues -- -6.95348 -6.95220 -4.01250 -2.58749 -2.58410 Alpha occ. eigenvalues -- -2.55444 -0.82119 -0.74916 -0.72897 -0.66235 Alpha occ. eigenvalues -- -0.64499 -0.64212 -0.60990 -0.47970 -0.40299 Alpha occ. eigenvalues -- -0.38127 -0.33817 -0.30861 -0.27032 -0.25539 Alpha occ. eigenvalues -- -0.24811 -0.23744 -0.23257 -0.22848 -0.21893 Alpha occ. eigenvalues -- -0.21489 -0.21048 -0.20525 -0.19887 -0.18470 Alpha occ. eigenvalues -- -0.17697 -0.17090 -0.15495 -0.14854 -0.13697 Alpha occ. eigenvalues -- -0.13140 -0.12408 Alpha virt. eigenvalues -- -0.03861 0.02695 0.06915 0.09363 0.15811 Alpha virt. eigenvalues -- 0.17423 0.19847 0.20513 0.21362 0.27123 Alpha virt. eigenvalues -- 0.31967 0.34677 0.37594 0.38446 0.42669 Alpha virt. eigenvalues -- 0.59595 0.59939 0.62860 0.63907 0.65195 Alpha virt. eigenvalues -- 0.66631 0.67430 0.68825 0.70415 0.71987 Alpha virt. eigenvalues -- 0.72840 0.75037 0.78479 0.79448 0.82132 Alpha virt. eigenvalues -- 0.83136 0.84644 0.86259 0.88756 0.90912 Alpha virt. eigenvalues -- 0.92302 0.93336 0.94470 0.96320 0.98597 Alpha virt. eigenvalues -- 1.00120 1.03427 1.06491 1.09763 1.15503 Alpha virt. eigenvalues -- 1.33124 1.83864 1.92481 1.98490 3.16070 Alpha virt. eigenvalues -- 3.20765 3.21302 3.32714 3.35108 23.57685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.152480 0.254260 0.162422 0.172211 -0.095528 -0.171003 2 Cl 0.254260 17.237538 -0.031214 -0.034624 -0.000989 -0.013912 3 Cl 0.162422 -0.031214 17.281594 -0.003782 -0.020905 -0.015110 4 Cl 0.172211 -0.034624 -0.003782 17.249255 -0.014709 -0.014137 5 C -0.095528 -0.000989 -0.020905 -0.014709 6.510490 -0.195484 6 C -0.171003 -0.013912 -0.015110 -0.014137 -0.195484 6.884327 7 Cl -0.062352 -0.000014 0.001789 -0.007496 0.157298 -0.049107 8 H -0.022249 -0.000041 -0.000226 0.000771 0.315725 -0.029583 9 Cl -0.068645 -0.001222 -0.000088 -0.001173 -0.046398 0.147791 10 Cl -0.069000 -0.002488 -0.000477 0.000061 -0.050397 0.124837 7 8 9 10 1 Ni -0.062352 -0.022249 -0.068645 -0.069000 2 Cl -0.000014 -0.000041 -0.001222 -0.002488 3 Cl 0.001789 -0.000226 -0.000088 -0.000477 4 Cl -0.007496 0.000771 -0.001173 0.000061 5 C 0.157298 0.315725 -0.046398 -0.050397 6 C -0.049107 -0.029583 0.147791 0.124837 7 Cl 16.948401 -0.041480 0.007534 0.001897 8 H -0.041480 0.452262 0.001407 0.005053 9 Cl 0.007534 0.001407 16.885165 -0.068881 10 Cl 0.001897 0.005053 -0.068881 16.957805 Mulliken atomic charges: 1 1 Ni 0.747404 2 Cl -0.407295 3 Cl -0.374003 4 Cl -0.346377 5 C -0.559101 6 C -0.668618 7 Cl 0.043531 8 H 0.318360 9 Cl 0.144510 10 Cl 0.101589 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.747404 2 Cl -0.407295 3 Cl -0.374003 4 Cl -0.346377 5 C -0.240741 6 C -0.668618 7 Cl 0.043531 8 H 0.000000 9 Cl 0.144510 10 Cl 0.101589 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3849.5882 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9778 Y= 0.9857 Z= 0.7570 Tot= 4.1675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.1103 YY= -118.1086 ZZ= -116.6619 XY= -4.5528 XZ= -2.2184 YZ= -3.4643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1501 YY= 2.8517 ZZ= 4.2984 XY= -4.5528 XZ= -2.2184 YZ= -3.4643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 327.2962 YYY= -352.6643 ZZZ= 47.3831 XYY= 92.4395 XXY= -105.3120 XXZ= 4.3559 XZZ= 102.0355 YZZ= -114.3069 YYZ= 20.7017 XYZ= -1.9302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1929.5538 YYYY= -2262.3381 ZZZZ= -1102.6593 XXXY= 177.2608 XXXZ= -61.2749 YYYX= 171.6452 YYYZ= 28.3735 ZZZX= -108.2846 ZZZY= 28.3919 XXYY= -652.7423 XXZZ= -491.8296 YYZZ= -567.2170 XXYZ= 13.3664 YYXZ= -56.0219 ZZXY= 60.0532 N-N= 1.538125422667D+03 E-N=-1.338780766241D+04 KE= 4.310091426325D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:55:43 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\C2H1Cl6Ni1(1-)\CSY07\06-Feb-2010 \0\\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm\\Ini tial opt and freq check\\-1,1\Ni,-0.9751695223,0.3432267062,0.19526019 44\Cl,-1.1746058694,-1.3328905821,-1.3752661346\Cl,-3.0243081254,0.067 1137355,1.0901062929\Cl,1.1458547237,-0.0938693632,0.7205007812\C,-1.0 037064623,2.1807463731,0.6876640798\C,-0.9695893719,1.9519262888,-0.71 97075097\Cl,0.3538469299,3.0873690318,1.5309011809\H,-1.9467312195,2.4 652153202,1.1275808869\Cl,0.4933401757,2.3548162466,-1.7278463817\Cl,- 2.5157402384,2.3013285332,-1.6736641399\\Version=EM64L-GDVRevH.01\HF=- 4325.6542484\RMSD=5.477e-09\RMSF=3.696e-05\Dipole=-0.0387378,2.3092068 ,0.0599919\Quadrupole=-5.315915,2.1201566,3.1957584,-3.3848623,-1.6493 63,-2.5756301\PG=C01 [X(C2H1Cl6Ni1)]\\@ The archive entry for this job was punched. IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Leave Link 9999 at Sat Feb 6 19:55:43 2010, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 26 minutes 54.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:55:43 2010. (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/6=50,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/12=2,15=1,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/6=50,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Sat Feb 6 19:55:44 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/7.chk Charge = -1 Multiplicity = 1 Ni,0,-0.9751695223,0.3432267062,0.1952601944 Cl,0,-1.1746058694,-1.3328905821,-1.3752661346 Cl,0,-3.0243081254,0.0671137355,1.0901062929 Cl,0,1.1458547237,-0.0938693632,0.7205007812 C,0,-1.0037064623,2.1807463731,0.6876640798 C,0,-0.9695893719,1.9519262888,-0.7197075097 Cl,0,0.3538469299,3.0873690318,1.5309011809 H,0,-1.9467312195,2.4652153202,1.1275808869 Cl,0,0.4933401757,2.3548162466,-1.7278463817 Cl,0,-2.5157402384,2.3013285332,-1.6736641399 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 12 35 1 35 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 1.0078250 34.9688527 34.9688527 NucSpn= 0 3 3 3 0 0 3 1 3 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -14.2400000 -1.0000000 -14.2400000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 0.0000000 -8.1650000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 2.7928460 0.8218740 0.8218740 Leave Link 101 at Sat Feb 6 19:55:44 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) 2.3056 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.253 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2284 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9026 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.8507 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4263 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.8374 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0788 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.8218 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.8501 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.8995 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 95.7562 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 151.298 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 107.1821 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.1104 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 107.7962 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 98.2051 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 106.5087 calculate D2E/DX2 analytically ! ! A9 A(1,5,7) 125.7506 calculate D2E/DX2 analytically ! ! A10 A(1,5,8) 111.9215 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 120.9538 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 117.7498 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 109.1846 calculate D2E/DX2 analytically ! ! A14 A(1,6,9) 117.9203 calculate D2E/DX2 analytically ! ! A15 A(1,6,10) 114.6182 calculate D2E/DX2 analytically ! ! A16 A(5,6,9) 121.991 calculate D2E/DX2 analytically ! ! A17 A(5,6,10) 117.2915 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 110.121 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -124.8605 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,8) 98.572 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 132.5748 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,8) -3.9927 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) -6.5434 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) -143.1109 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,9) -70.2654 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 61.8844 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,9) -172.5195 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,10) -40.3697 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,9) 31.3381 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,10) 163.4879 calculate D2E/DX2 analytically ! ! D13 D(7,5,6,9) 7.5904 calculate D2E/DX2 analytically ! ! D14 D(7,5,6,10) -133.5509 calculate D2E/DX2 analytically ! ! D15 D(8,5,6,9) 146.0535 calculate D2E/DX2 analytically ! ! D16 D(8,5,6,10) 4.9122 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:55:44 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.975170 0.343227 0.195260 2 17 0 -1.174606 -1.332891 -1.375266 3 17 0 -3.024308 0.067114 1.090106 4 17 0 1.145855 -0.093869 0.720501 5 6 0 -1.003706 2.180746 0.687664 6 6 0 -0.969589 1.951926 -0.719708 7 17 0 0.353847 3.087369 1.530901 8 1 0 -1.946731 2.465215 1.127581 9 17 0 0.493340 2.354816 -1.727846 10 17 0 -2.515740 2.301329 -1.673664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305580 0.000000 3 Cl 2.252988 3.385184 0.000000 4 Cl 2.228379 3.363324 4.189604 0.000000 5 C 1.902565 4.078055 2.951649 3.129787 0.000000 6 C 1.850706 3.355862 3.324126 3.276367 1.426260 7 Cl 3.328744 5.506421 4.552820 3.377026 1.837380 8 H 2.513163 4.613678 2.629347 4.034689 1.078770 9 Cl 3.146641 4.062701 5.054532 3.523669 2.847128 10 Cl 3.114546 3.885258 3.590095 4.987612 2.806538 6 7 8 9 10 6 C 0.000000 7 Cl 2.847096 0.000000 8 H 2.151917 2.417106 0.000000 9 Cl 1.821765 3.342982 3.757606 0.000000 10 Cl 1.850053 4.372828 2.863146 3.010043 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5807514 0.4829766 0.4379081 Leave Link 202 at Sat Feb 6 19:55:44 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.1254226672 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:55:44 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:55:44 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:55:44 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/7.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:55:45 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65424835383 DIIS: error= 4.81D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65424835383 IErMin= 1 ErrMin= 4.81D-09 ErrMax= 4.81D-09 EMaxC= 1.00D-01 BMatC= 3.16D-15 BMatP= 3.16D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.97D-09 MaxDP=3.11D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65424835 A.U. after 1 cycles Convg = 0.1968D-08 -V/T = 2.0036 KE= 4.310091428985D+03 PE=-1.338780766507D+04 EE= 3.213936565063D+03 Leave Link 502 at Sat Feb 6 19:55:47 2010, MaxMem= 33554432 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 127 NOA= 72 NOB= 72 NVA= 55 NVB= 55 **** Warning!!: The largest alpha MO coefficient is 0.11198959D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85469618D-01 Leave Link 801 at Sat Feb 6 19:55:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Leave Link 1101 at Sat Feb 6 19:55:48 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Feb 6 19:55:48 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 19:56:28 2010, MaxMem= 33554432 cpu: 40.3 (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. Solving linear equations simultaneously, MaxMat= 0. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 82 DoRegI=F DoRafI=T ISym2E= 0 JSym2E=0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.20D-14 3.03D-09 XBig12= 2.52D+02 7.98D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.20D-14 3.03D-09 XBig12= 1.61D+02 4.21D+00. 30 vectors produced by pass 2 Test12= 1.20D-14 3.03D-09 XBig12= 3.04D+00 2.74D-01. 30 vectors produced by pass 3 Test12= 1.20D-14 3.03D-09 XBig12= 2.98D-02 2.52D-02. 30 vectors produced by pass 4 Test12= 1.20D-14 3.03D-09 XBig12= 1.08D-04 1.80D-03. 30 vectors produced by pass 5 Test12= 1.20D-14 3.03D-09 XBig12= 2.70D-07 1.02D-04. 19 vectors produced by pass 6 Test12= 1.20D-14 3.03D-09 XBig12= 5.30D-10 3.35D-06. 3 vectors produced by pass 7 Test12= 1.20D-14 3.03D-09 XBig12= 8.34D-13 1.48D-07. 3 vectors produced by pass 8 Test12= 1.20D-14 3.03D-09 XBig12= 1.42D-15 6.45D-09. Inverted reduced A of dimension 205 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.91 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 19:57:35 2010, MaxMem= 33554432 cpu: 66.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.03369-100.73721-100.73439-100.72010-100.65646 Alpha occ. eigenvalues -- -100.65332-100.62451 -35.67337 -31.02964 -31.02594 Alpha occ. eigenvalues -- -31.01161 -10.17929 -10.11071 -9.30444 -9.30124 Alpha occ. eigenvalues -- -9.28773 -9.22233 -9.21940 -9.18963 -7.07843 Alpha occ. eigenvalues -- -7.07507 -7.06550 -7.06518 -7.06236 -7.06213 Alpha occ. eigenvalues -- -7.06153 -7.04929 -7.04892 -6.99220 -6.98972 Alpha occ. eigenvalues -- -6.98573 -6.98449 -6.98268 -6.98119 -6.95901 Alpha occ. eigenvalues -- -6.95348 -6.95220 -4.01250 -2.58749 -2.58410 Alpha occ. eigenvalues -- -2.55444 -0.82119 -0.74916 -0.72897 -0.66235 Alpha occ. eigenvalues -- -0.64499 -0.64212 -0.60990 -0.47970 -0.40299 Alpha occ. eigenvalues -- -0.38127 -0.33817 -0.30861 -0.27032 -0.25539 Alpha occ. eigenvalues -- -0.24811 -0.23744 -0.23257 -0.22848 -0.21893 Alpha occ. eigenvalues -- -0.21489 -0.21048 -0.20525 -0.19887 -0.18470 Alpha occ. eigenvalues -- -0.17697 -0.17090 -0.15495 -0.14854 -0.13697 Alpha occ. eigenvalues -- -0.13140 -0.12408 Alpha virt. eigenvalues -- -0.03861 0.02695 0.06915 0.09363 0.15811 Alpha virt. eigenvalues -- 0.17423 0.19847 0.20513 0.21362 0.27123 Alpha virt. eigenvalues -- 0.31967 0.34677 0.37594 0.38446 0.42669 Alpha virt. eigenvalues -- 0.59595 0.59939 0.62860 0.63907 0.65195 Alpha virt. eigenvalues -- 0.66631 0.67430 0.68825 0.70415 0.71987 Alpha virt. eigenvalues -- 0.72840 0.75037 0.78479 0.79448 0.82132 Alpha virt. eigenvalues -- 0.83136 0.84644 0.86259 0.88756 0.90912 Alpha virt. eigenvalues -- 0.92302 0.93336 0.94470 0.96320 0.98597 Alpha virt. eigenvalues -- 1.00120 1.03427 1.06491 1.09763 1.15503 Alpha virt. eigenvalues -- 1.33124 1.83864 1.92481 1.98490 3.16070 Alpha virt. eigenvalues -- 3.20765 3.21302 3.32714 3.35108 23.57685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.152480 0.254260 0.162422 0.172211 -0.095528 -0.171003 2 Cl 0.254260 17.237538 -0.031214 -0.034624 -0.000989 -0.013912 3 Cl 0.162422 -0.031214 17.281594 -0.003782 -0.020905 -0.015110 4 Cl 0.172211 -0.034624 -0.003782 17.249255 -0.014709 -0.014137 5 C -0.095528 -0.000989 -0.020905 -0.014709 6.510490 -0.195484 6 C -0.171003 -0.013912 -0.015110 -0.014137 -0.195484 6.884327 7 Cl -0.062352 -0.000014 0.001789 -0.007496 0.157298 -0.049107 8 H -0.022249 -0.000041 -0.000226 0.000771 0.315725 -0.029583 9 Cl -0.068645 -0.001222 -0.000088 -0.001173 -0.046398 0.147791 10 Cl -0.069000 -0.002488 -0.000477 0.000061 -0.050397 0.124837 7 8 9 10 1 Ni -0.062352 -0.022249 -0.068645 -0.069000 2 Cl -0.000014 -0.000041 -0.001222 -0.002488 3 Cl 0.001789 -0.000226 -0.000088 -0.000477 4 Cl -0.007496 0.000771 -0.001173 0.000061 5 C 0.157298 0.315725 -0.046398 -0.050397 6 C -0.049107 -0.029583 0.147791 0.124837 7 Cl 16.948400 -0.041480 0.007534 0.001897 8 H -0.041480 0.452262 0.001407 0.005053 9 Cl 0.007534 0.001407 16.885165 -0.068881 10 Cl 0.001897 0.005053 -0.068881 16.957805 Mulliken atomic charges: 1 1 Ni 0.747404 2 Cl -0.407295 3 Cl -0.374003 4 Cl -0.346377 5 C -0.559101 6 C -0.668618 7 Cl 0.043531 8 H 0.318360 9 Cl 0.144510 10 Cl 0.101589 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.747404 2 Cl -0.407295 3 Cl -0.374003 4 Cl -0.346377 5 C -0.240741 6 C -0.668618 7 Cl 0.043531 8 H 0.000000 9 Cl 0.144510 10 Cl 0.101589 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.519796 2 Cl -0.566666 3 Cl -0.507729 4 Cl -0.455085 5 C 0.202451 6 C 0.910481 7 Cl -0.359087 8 H 0.043662 9 Cl -0.360668 10 Cl -0.427155 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.519796 2 Cl -0.566666 3 Cl -0.507729 4 Cl -0.455085 5 C 0.246113 6 C 0.910481 7 Cl -0.359087 8 H 0.000000 9 Cl -0.360668 10 Cl -0.427155 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3849.5882 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9778 Y= 0.9857 Z= 0.7570 Tot= 4.1675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.1103 YY= -118.1086 ZZ= -116.6619 XY= -4.5528 XZ= -2.2184 YZ= -3.4643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1501 YY= 2.8517 ZZ= 4.2984 XY= -4.5528 XZ= -2.2184 YZ= -3.4643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 327.2962 YYY= -352.6643 ZZZ= 47.3831 XYY= 92.4395 XXY= -105.3120 XXZ= 4.3559 XZZ= 102.0355 YZZ= -114.3068 YYZ= 20.7017 XYZ= -1.9302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1929.5537 YYYY= -2262.3381 ZZZZ= -1102.6593 XXXY= 177.2608 XXXZ= -61.2749 YYYX= 171.6453 YYYZ= 28.3735 ZZZX= -108.2846 ZZZY= 28.3919 XXYY= -652.7423 XXZZ= -491.8296 YYZZ= -567.2170 XXYZ= 13.3664 YYXZ= -56.0219 ZZXY= 60.0532 N-N= 1.538125422667D+03 E-N=-1.338780767167D+04 KE= 4.310091428985D+03 Exact polarizability: 131.381 8.665 117.600 6.274 7.045 107.760 Approx polarizability: 232.342 13.182 184.354 8.511 16.713 169.144 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:57:35 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 19:57:35 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 19:57:35 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 19:58:41 2010, MaxMem= 33554432 cpu: 65.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.56500118D+00 3.87800996D-01 2.97819478D-01 Polarizability= 1.31381037D+02 8.66472638D+00 1.17600142D+02 6.27393703D+00 7.04489888D+00 1.07759912D+02 Full mass-weighted force constant matrix: Low frequencies --- -10.3049 -7.8146 -0.0048 -0.0048 -0.0034 1.2078 Low frequencies --- 50.4860 73.2690 108.6626 Diagonal vibrational polarizability: 22.6464884 20.7617467 20.9144653 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 -- 50.4808 73.2660 108.6624 Red. masses -- 32.0282 33.2585 34.0605 Frc consts -- 0.0481 0.1052 0.2370 IR Inten -- 0.5741 0.1985 0.0573 Atom AN X Y Z X Y Z X Y Z 1 28 -0.05 0.01 -0.06 0.03 -0.01 -0.09 -0.05 -0.02 -0.01 2 17 -0.31 -0.21 0.22 0.14 -0.51 0.44 0.04 -0.06 0.02 3 17 0.07 0.02 0.26 -0.15 0.15 -0.43 0.05 -0.26 0.09 4 17 0.07 0.13 -0.47 0.06 0.09 -0.11 0.07 0.32 -0.14 5 6 -0.09 0.02 -0.06 0.05 -0.03 0.07 -0.05 -0.03 -0.02 6 6 0.16 0.02 -0.05 -0.06 0.09 0.06 -0.02 -0.03 -0.02 7 17 -0.23 -0.06 0.24 0.13 -0.15 0.06 -0.21 0.07 0.11 8 1 -0.16 -0.01 -0.20 0.09 -0.08 0.17 -0.10 -0.02 -0.12 9 17 0.23 0.24 0.15 -0.13 0.18 -0.03 0.08 -0.59 -0.09 10 17 0.23 -0.15 -0.25 -0.11 0.24 0.17 0.07 0.58 0.05 4 5 6 A A A Frequencies -- 122.1587 131.6035 145.7128 Red. masses -- 32.8338 32.9577 34.6293 Frc consts -- 0.2887 0.3363 0.4332 IR Inten -- 0.2185 3.3074 0.1868 Atom AN X Y Z X Y Z X Y Z 1 28 -0.18 0.06 0.04 0.09 -0.06 0.15 -0.12 -0.01 0.07 2 17 0.40 0.12 -0.07 -0.15 0.20 -0.08 0.56 -0.03 0.02 3 17 -0.17 0.18 0.19 -0.20 0.28 -0.39 -0.13 0.15 0.19 4 17 -0.11 0.39 -0.11 0.27 0.14 -0.32 -0.11 -0.45 -0.44 5 6 -0.01 0.04 -0.04 0.06 -0.04 0.17 -0.07 0.04 0.06 6 6 0.05 -0.02 -0.05 0.02 -0.12 0.17 -0.07 0.00 0.08 7 17 0.20 -0.50 0.18 -0.07 0.20 0.15 -0.08 0.27 -0.14 8 1 0.03 0.26 -0.11 0.03 -0.08 0.14 -0.06 0.03 0.08 9 17 -0.03 -0.09 -0.17 -0.01 -0.33 0.08 0.03 -0.05 0.22 10 17 -0.01 -0.21 -0.06 -0.02 -0.33 0.20 0.00 0.09 0.00 7 8 9 A A A Frequencies -- 145.9130 171.6557 193.9923 Red. masses -- 32.4808 28.9028 27.8163 Frc consts -- 0.4074 0.5018 0.6168 IR Inten -- 0.5336 0.5757 3.8333 Atom AN X Y Z X Y Z X Y Z 1 28 0.17 0.03 -0.12 0.00 0.28 0.12 0.12 0.02 0.13 2 17 0.07 -0.05 -0.04 0.01 0.24 0.33 -0.02 0.18 0.11 3 17 0.23 0.43 0.12 0.01 -0.40 -0.21 0.09 0.10 -0.04 4 17 0.09 -0.30 0.12 -0.06 -0.28 -0.15 0.28 -0.04 -0.02 5 6 -0.04 0.00 -0.11 -0.01 0.27 -0.03 -0.26 -0.06 0.03 6 6 -0.02 0.03 -0.12 0.04 0.19 -0.03 -0.39 -0.01 0.01 7 17 -0.37 -0.07 0.42 0.08 -0.03 0.22 -0.01 -0.33 -0.17 8 1 -0.12 -0.14 -0.21 -0.02 0.39 -0.12 -0.19 -0.09 0.19 9 17 -0.13 -0.10 -0.33 -0.04 -0.07 -0.27 -0.20 -0.08 0.32 10 17 -0.13 0.03 -0.01 0.00 -0.09 -0.11 -0.11 0.17 -0.44 10 11 12 A A A Frequencies -- 217.9981 261.6389 311.6791 Red. masses -- 32.7156 21.2959 33.2515 Frc consts -- 0.9160 0.8589 1.9032 IR Inten -- 4.2345 0.9717 7.0866 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.24 0.32 -0.02 -0.03 -0.01 -0.01 -0.08 0.14 2 17 0.01 0.10 0.00 -0.01 -0.19 -0.17 0.02 0.11 0.10 3 17 -0.30 -0.02 0.04 0.05 -0.01 0.02 0.57 0.13 -0.24 4 17 0.18 -0.04 -0.01 -0.09 0.04 0.01 -0.52 0.10 -0.13 5 6 0.07 -0.25 -0.02 0.14 0.04 0.27 -0.07 -0.16 0.10 6 6 0.17 -0.26 -0.04 -0.14 0.08 0.24 0.03 -0.17 0.11 7 17 -0.12 0.01 -0.04 0.28 0.25 0.27 -0.14 -0.10 -0.14 8 1 0.01 -0.15 -0.20 0.21 -0.04 0.49 -0.09 -0.08 0.01 9 17 -0.18 0.31 -0.41 -0.35 -0.06 0.02 -0.16 0.01 -0.01 10 17 0.32 0.22 -0.08 0.15 -0.01 -0.31 0.27 -0.01 0.11 13 14 15 A A A Frequencies -- 330.9195 351.5085 406.4527 Red. masses -- 26.0298 28.8764 33.2399 Frc consts -- 1.6794 2.1022 3.2354 IR Inten -- 38.3963 22.1915 43.3282 Atom AN X Y Z X Y Z X Y Z 1 28 -0.02 0.19 0.39 -0.01 -0.28 0.12 0.56 0.09 0.04 2 17 -0.05 -0.40 -0.38 0.01 0.14 0.10 -0.03 -0.05 -0.04 3 17 0.12 0.00 -0.09 0.11 0.02 -0.07 -0.35 -0.05 0.14 4 17 0.02 -0.02 -0.04 -0.17 0.07 -0.05 -0.46 0.08 -0.11 5 6 -0.11 0.24 -0.12 0.25 -0.14 -0.18 0.05 -0.14 0.05 6 6 0.01 0.04 -0.10 0.01 -0.20 -0.23 -0.06 0.05 -0.01 7 17 -0.02 -0.07 -0.02 0.17 0.16 0.22 -0.05 -0.06 -0.03 8 1 -0.12 0.48 -0.29 0.28 -0.08 -0.14 0.03 -0.46 0.20 9 17 0.14 0.04 -0.03 0.29 0.10 -0.03 0.01 -0.04 0.01 10 17 -0.14 0.03 0.00 -0.50 0.10 -0.24 -0.04 0.02 -0.04 16 17 18 A A A Frequencies -- 510.1347 548.8155 656.5822 Red. masses -- 7.0607 9.2158 9.3781 Frc consts -- 1.0826 1.6354 2.3820 IR Inten -- 12.0249 1.1439 94.5437 Atom AN X Y Z X Y Z X Y Z 1 28 -0.03 0.02 0.00 0.05 -0.18 -0.01 -0.02 -0.08 0.05 2 17 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 17 0.02 0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 4 17 0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 0.01 0.00 5 6 -0.07 -0.25 0.42 -0.37 0.55 0.01 0.44 0.09 -0.14 6 6 -0.10 0.22 0.26 -0.07 0.21 0.20 0.14 0.63 -0.02 7 17 -0.03 -0.01 -0.06 0.03 -0.02 -0.01 -0.10 -0.05 -0.05 8 1 -0.04 -0.44 0.61 -0.40 0.51 0.00 0.37 -0.44 0.03 9 17 0.16 0.01 -0.14 0.05 0.00 -0.06 -0.06 -0.04 0.05 10 17 -0.05 -0.01 -0.06 0.02 0.00 0.01 -0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 696.1314 771.9320 991.2311 Red. masses -- 12.0190 6.8785 1.2048 Frc consts -- 3.4316 2.4149 0.6974 IR Inten -- 155.6506 85.5916 37.0790 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.03 -0.03 0.01 -0.01 0.01 0.01 -0.01 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.23 0.28 0.26 -0.37 -0.30 -0.01 0.06 -0.06 0.07 6 6 0.62 -0.32 0.38 0.44 0.24 -0.09 -0.06 0.03 0.00 7 17 -0.09 -0.06 -0.07 0.07 0.04 0.01 -0.02 0.00 0.00 8 1 0.05 0.31 -0.14 -0.42 0.28 -0.49 0.15 0.91 -0.37 9 17 -0.06 -0.01 0.02 -0.06 -0.03 0.03 0.00 0.00 0.00 10 17 -0.14 0.04 -0.10 -0.04 0.00 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1247.5306 1325.9790 3267.3268 Red. masses -- 2.4772 1.6378 1.0876 Frc consts -- 2.2715 1.6966 6.8406 IR Inten -- 16.1657 18.2589 8.3325 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 0.03 -0.08 -0.19 -0.05 -0.06 -0.18 -0.07 0.02 0.04 6 6 -0.07 0.00 0.29 0.03 0.00 0.13 0.00 0.00 0.00 7 17 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.33 -0.25 -0.84 0.54 0.38 0.71 0.86 -0.27 -0.42 9 17 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 292.75629 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3107.596803736.705544121.27818 X 0.59348 0.61274 -0.52185 Y 0.79175 -0.56096 0.24176 Z 0.14460 0.55666 0.81806 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02787 0.02318 0.02102 Rotational constants (GHZ): 0.58075 0.48298 0.43791 Zero-point vibrational energy 77992.4 (Joules/Mol) 18.64062 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.63 105.41 156.34 175.76 189.35 (Kelvin) 209.65 209.94 246.97 279.11 313.65 376.44 448.44 476.12 505.74 584.79 733.97 789.62 944.67 1001.58 1110.64 1426.16 1794.92 1907.79 4700.95 Zero-point correction= 0.029706 (Hartree/Particle) Thermal correction to Energy= 0.041981 Thermal correction to Enthalpy= 0.042925 Thermal correction to Gibbs Free Energy= -0.011208 Sum of electronic and zero-point Energies= -4325.624543 Sum of electronic and thermal Energies= -4325.612268 Sum of electronic and thermal Enthalpies= -4325.611323 Sum of electronic and thermal Free Energies= -4325.665456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.343 38.608 113.933 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.920 Rotational 0.889 2.981 32.237 Vibrational 24.566 32.647 38.776 Vibration 1 0.595 1.977 4.798 Vibration 2 0.599 1.967 4.064 Vibration 3 0.606 1.942 3.293 Vibration 4 0.610 1.931 3.066 Vibration 5 0.612 1.922 2.922 Vibration 6 0.617 1.907 2.727 Vibration 7 0.617 1.907 2.725 Vibration 8 0.626 1.877 2.417 Vibration 9 0.635 1.848 2.189 Vibration 10 0.646 1.814 1.976 Vibration 11 0.669 1.743 1.651 Vibration 12 0.700 1.651 1.353 Vibration 13 0.713 1.614 1.256 Vibration 14 0.728 1.572 1.159 Vibration 15 0.771 1.456 0.939 Vibration 16 0.865 1.228 0.633 Vibration 17 0.904 1.142 0.547 Q Log10(Q) Ln(Q) Total Bot 0.143000D+06 5.155337 11.870602 Total V=0 0.659161D+19 18.818992 43.332330 Vib (Bot) 0.293294D-09 -9.532697 -21.949845 Vib (Bot) 1 0.409489D+01 0.612242 1.409739 Vib (Bot) 2 0.281371D+01 0.449280 1.034505 Vib (Bot) 3 0.188538D+01 0.275399 0.634129 Vib (Bot) 4 0.167204D+01 0.223247 0.514046 Vib (Bot) 5 0.154846D+01 0.189901 0.437262 Vib (Bot) 6 0.139326D+01 0.144033 0.331649 Vib (Bot) 7 0.139128D+01 0.143413 0.330221 Vib (Bot) 8 0.117338D+01 0.069437 0.159885 Vib (Bot) 9 0.103018D+01 0.012913 0.029734 Vib (Bot) 10 0.908123D+00 -0.041855 -0.096376 Vib (Bot) 11 0.741766D+00 -0.129733 -0.298722 Vib (Bot) 12 0.606099D+00 -0.217457 -0.500712 Vib (Bot) 13 0.564308D+00 -0.248484 -0.572155 Vib (Bot) 14 0.524365D+00 -0.280367 -0.645568 Vib (Bot) 15 0.436436D+00 -0.360079 -0.829114 Vib (Bot) 16 0.319267D+00 -0.495846 -1.141728 Vib (Bot) 17 0.286273D+00 -0.543220 -1.250810 Vib (V=0) 0.135194D+05 4.130958 9.511882 Vib (V=0) 1 0.462530D+01 0.665140 1.531542 Vib (V=0) 2 0.335779D+01 0.526054 1.211284 Vib (V=0) 3 0.245055D+01 0.389264 0.896313 Vib (V=0) 4 0.224520D+01 0.351255 0.808795 Vib (V=0) 5 0.212719D+01 0.327806 0.754800 Vib (V=0) 6 0.198027D+01 0.296723 0.683231 Vib (V=0) 7 0.197839D+01 0.296313 0.682285 Vib (V=0) 8 0.177547D+01 0.249312 0.574063 Vib (V=0) 9 0.164511D+01 0.216194 0.497806 Vib (V=0) 10 0.153667D+01 0.186581 0.429618 Vib (V=0) 11 0.139455D+01 0.144434 0.332571 Vib (V=0) 12 0.128572D+01 0.109146 0.251319 Vib (V=0) 13 0.125395D+01 0.098281 0.226300 Vib (V=0) 14 0.122454D+01 0.087973 0.202565 Vib (V=0) 15 0.116368D+01 0.065835 0.151591 Vib (V=0) 16 0.109324D+01 0.038715 0.089144 Vib (V=0) 17 0.107615D+01 0.031874 0.073392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196886D+09 8.294215 19.098135 Rotational 0.247639D+07 6.393819 14.722313 Initial opt and freq check IR Spectrum 3 1 1 2 3 2 9 7 6 6 5 5 4333221111111 6 2 4 9 7 9 5 4 1 0531619744320 75 7 6 8 1 2 6 7 9 0 6212284266229 30 X X X X X X X X X XXXXXXXXXXXXX XX X X X X X X X XXX X X X X XXX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000097513 -0.000036761 0.000031347 2 17 -0.000023246 0.000011645 0.000014495 3 17 -0.000004131 -0.000046090 -0.000028259 4 17 -0.000002615 0.000033592 -0.000001393 5 6 -0.000070962 -0.000045694 -0.000082167 6 6 0.000019761 0.000066853 -0.000008497 7 17 0.000011598 0.000044774 0.000021915 8 1 0.000003897 0.000006852 0.000019864 9 17 -0.000022527 -0.000017530 0.000032878 10 17 -0.000009288 -0.000017641 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097513 RMS 0.000036961 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.233786D+00 2 -0.879543D-02 0.288994D+00 3 -0.235683D-02 -0.777819D-02 0.148624D+00 4 -0.136011D-01 -0.389125D-02 -0.435333D-02 0.143370D-01 5 -0.406078D-02 -0.448612D-01 -0.314753D-01 0.450521D-02 0.521616D-01 6 -0.491281D-02 -0.295954D-01 -0.380875D-01 0.502442D-02 0.423719D-01 7 -0.782693D-01 -0.123542D-01 0.223085D-01 0.282908D-03 0.244493D-02 8 -0.701655D-02 -0.157984D-01 0.190489D-02 0.442323D-02 0.814524D-03 9 0.287400D-01 0.308348D-02 -0.245720D-01 0.464590D-02 -0.292108D-02 10 -0.939473D-01 0.172212D-01 -0.165486D-01 -0.188353D-02 -0.222588D-02 11 0.140448D-01 -0.160760D-01 0.263449D-02 -0.477706D-02 0.908138D-03 12 -0.218444D-01 0.275501D-02 -0.182254D-01 -0.533445D-02 -0.221093D-02 13 -0.232501D-01 0.103839D-01 0.602845D-03 0.149216D-02 0.484860D-03 14 0.367163D-02 -0.904914D-01 -0.442179D-02 -0.157680D-03 -0.179505D-02 15 0.641470D-03 -0.504226D-01 -0.261407D-01 0.200454D-03 -0.371627D-02 16 -0.321040D-02 0.171204D-02 0.349982D-02 -0.148226D-02 0.619315D-04 17 -0.187905D-03 -0.938241D-01 0.410982D-01 -0.153991D-03 -0.300781D-02 18 0.246136D-02 0.755989D-01 -0.302721D-01 -0.590968D-03 -0.163483D-02 19 -0.490684D-02 -0.374790D-03 -0.300456D-02 -0.181832D-03 -0.150291D-02 20 -0.119427D-01 -0.578498D-02 -0.881761D-02 0.215945D-03 -0.193406D-02 21 -0.169137D-02 -0.245154D-02 -0.166713D-02 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Internal Forces: Max 0.000053878 RMS 0.000022896 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 --- 0.00546 0.01698 0.02772 0.03079 0.03673 Eigenvalues --- 0.04357 0.05271 0.05631 0.06288 0.08463 Eigenvalues --- 0.09024 0.09325 0.09889 0.11098 0.11964 Eigenvalues --- 0.12875 0.15016 0.17008 0.18362 0.19534 Eigenvalues --- 0.20648 0.21152 0.34367 0.376981000.00000 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= 46.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047752 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35691 -0.00002 0.00000 -0.00013 -0.00013 4.35678 R2 4.25753 0.00001 0.00000 0.00004 0.00004 4.25757 R3 4.21103 -0.00002 0.00000 -0.00020 -0.00020 4.21083 R4 3.59533 0.00002 0.00000 -0.00004 -0.00004 3.59529 R5 3.49733 0.00002 0.00000 0.00033 0.00033 3.49766 R6 2.69524 -0.00004 0.00000 -0.00015 -0.00015 2.69509 R7 3.47214 0.00005 0.00000 0.00045 0.00045 3.47259 R8 2.03858 0.00000 0.00000 -0.00001 -0.00001 2.03857 R9 3.44264 -0.00004 0.00000 -0.00021 -0.00021 3.44242 R10 3.49609 0.00000 0.00000 -0.00010 -0.00010 3.49600 A1 1.67376 -0.00005 0.00000 -0.00098 -0.00098 1.67279 A2 1.67126 0.00003 0.00000 0.00063 0.00063 1.67189 A3 2.64065 -0.00002 0.00000 -0.00023 -0.00023 2.64042 A4 1.87068 0.00000 0.00000 -0.00002 -0.00002 1.87066 A5 1.57272 0.00004 0.00000 0.00012 0.00012 1.57284 A6 1.88140 0.00003 0.00000 -0.00014 -0.00014 1.88126 A7 1.71400 -0.00001 0.00000 0.00018 0.00018 1.71418 A8 1.85893 -0.00003 0.00000 0.00009 0.00009 1.85902 A9 2.19476 -0.00001 0.00000 0.00002 0.00002 2.19478 A10 1.95340 0.00002 0.00000 0.00024 0.00024 1.95364 A11 2.11104 -0.00002 0.00000 -0.00013 -0.00013 2.11091 A12 2.05512 0.00003 0.00000 0.00028 0.00028 2.05540 A13 1.90563 -0.00002 0.00000 -0.00033 -0.00033 1.90530 A14 2.05810 -0.00003 0.00000 -0.00050 -0.00050 2.05760 A15 2.00047 0.00000 0.00000 0.00017 0.00017 2.00064 A16 2.12914 -0.00001 0.00000 0.00002 0.00002 2.12916 A17 2.04712 0.00000 0.00000 0.00007 0.00007 2.04720 A18 1.92197 0.00002 0.00000 0.00017 0.00017 1.92214 D1 -2.17923 -0.00002 0.00000 -0.00157 -0.00157 -2.18080 D2 1.72041 -0.00002 0.00000 -0.00136 -0.00136 1.71905 D3 2.31387 0.00002 0.00000 0.00037 0.00037 2.31424 D4 -0.06969 0.00003 0.00000 0.00058 0.00058 -0.06910 D5 -0.11420 -0.00001 0.00000 0.00003 0.00003 -0.11417 D6 -2.49776 0.00000 0.00000 0.00025 0.00025 -2.49751 D7 -1.22636 -0.00002 0.00000 -0.00079 -0.00079 -1.22715 D8 1.08009 -0.00003 0.00000 -0.00087 -0.00087 1.07921 D9 -3.01103 0.00003 0.00000 0.00036 0.00036 -3.01067 D10 -0.70458 0.00003 0.00000 0.00028 0.00028 -0.70430 D11 0.54695 0.00000 0.00000 -0.00007 -0.00007 0.54689 D12 2.85340 -0.00001 0.00000 -0.00015 -0.00015 2.85325 D13 0.13248 0.00003 0.00000 0.00076 0.00076 0.13324 D14 -2.33090 0.00001 0.00000 0.00026 0.00026 -2.33064 D15 2.54911 0.00001 0.00000 0.00038 0.00038 2.54949 D16 0.08573 -0.00001 0.00000 -0.00012 -0.00012 0.08562 Item Value Threshold Converged? 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NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 2 minutes 57.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:58:41 2010.