Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3491516.cx1/Gau-23066.inp -scrdir=/tmp/pbs.3491516.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 23067. 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/1.chk ------------------------------------------------------ #p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq ------------------------------------------------------ 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Feb 6 19:27:34 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Ni -1.01515 0.18182 0. Cl -1.01515 -2.09818 0. Cl -3.29515 0.18182 0.00442 Cl 1.26484 0.18182 -0.00442 X -1.01515 2.47182 0. C -1.00289 2.47529 0.77383 H -1.87768 2.46853 1.26536 H -0.14244 2.47703 1.28336 C -1.002 2.48271 -0.72615 H -0.16274 2.48959 -1.27616 H -1.90833 2.48032 -1.14872 NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 1 1 12 1 1 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 3 3 3 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Sat Feb 6 19:27:34 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.28 estimate D2E/DX2 ! ! R2 R(1,3) 2.28 estimate D2E/DX2 ! ! R3 R(1,4) 2.28 estimate D2E/DX2 ! ! R4 R(1,5) 2.4205 estimate D2E/DX2 ! ! R5 R(1,8) 2.4128 estimate D2E/DX2 ! ! R6 R(5,6) 1.0034 estimate D2E/DX2 ! ! R7 R(5,7) 1.0 estimate D2E/DX2 ! ! R8 R(5,8) 1.5 estimate D2E/DX2 ! ! R9 R(8,9) 1.0034 estimate D2E/DX2 ! ! R10 R(8,10) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 161.3532 estimate D2E/DX2 ! ! A4 A(2,1,8) 162.4818 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.2547 estimate D2E/DX2 ! ! A6 A(3,1,8) 90.3458 estimate D2E/DX2 ! ! A7 A(4,1,5) 89.7453 estimate D2E/DX2 ! ! A8 A(4,1,8) 89.6542 estimate D2E/DX2 ! ! A9 A(1,5,6) 98.3836 estimate D2E/DX2 ! ! A10 A(1,5,7) 99.724 estimate D2E/DX2 ! ! A11 A(6,5,7) 120.0365 estimate D2E/DX2 ! ! A12 A(6,5,8) 119.3662 estimate D2E/DX2 ! ! A13 A(7,5,8) 120.5973 estimate D2E/DX2 ! ! A14 A(1,8,9) 100.1401 estimate D2E/DX2 ! ! A15 A(1,8,10) 96.8893 estimate D2E/DX2 ! ! A16 A(5,8,9) 123.274 estimate D2E/DX2 ! ! A17 A(5,8,10) 114.9612 estimate D2E/DX2 ! ! A18 A(9,8,10) 121.7649 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -62.7396 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 59.848 estimate D2E/DX2 ! ! D3 D(3,1,5,6) 28.0151 estimate D2E/DX2 ! ! D4 D(3,1,5,7) 150.6027 estimate D2E/DX2 ! ! D5 D(4,1,5,6) -151.9849 estimate D2E/DX2 ! ! D6 D(4,1,5,7) -29.3973 estimate D2E/DX2 ! ! D7 D(2,1,8,9) -57.0789 estimate D2E/DX2 ! ! D8 D(2,1,8,10) 66.9967 estimate D2E/DX2 ! ! D9 D(3,1,8,9) -148.1747 estimate D2E/DX2 ! ! D10 D(3,1,8,10) -24.0991 estimate D2E/DX2 ! ! D11 D(4,1,8,9) 31.8253 estimate D2E/DX2 ! ! D12 D(4,1,8,10) 155.9009 estimate D2E/DX2 ! ! D13 D(6,5,8,9) 179.9998 estimate D2E/DX2 ! ! D14 D(6,5,8,10) 0.0001 estimate D2E/DX2 ! ! D15 D(7,5,8,9) 0.0003 estimate D2E/DX2 ! ! D16 D(7,5,8,10) -179.9995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:27:34 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 -1.015151 0.181818 0.000000 2 17 0 -1.015151 -2.098182 0.000000 3 17 0 -3.295147 0.181818 0.004421 4 17 0 1.264844 0.181818 -0.004421 5 6 0 -1.002892 2.475287 0.773827 6 1 0 -1.877680 2.468526 1.265356 7 1 0 -0.142441 2.477029 1.283357 8 6 0 -1.001996 2.482714 -0.726154 9 1 0 -0.162741 2.489590 -1.276158 10 1 0 -1.908326 2.480321 -1.148717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.280000 0.000000 3 Cl 2.280000 3.224407 0.000000 4 Cl 2.280000 3.224407 4.560000 0.000000 5 C 2.420528 4.638488 3.332629 3.317876 0.000000 6 H 2.752111 4.816628 2.971229 4.088622 1.003444 7 H 2.770672 4.831272 4.104050 2.984430 1.000000 8 C 2.412798 4.638111 3.329625 3.309620 1.500000 9 H 2.771461 4.837648 4.096055 2.996852 2.215513 10 H 2.720373 4.804165 2.921663 4.081855 2.125091 6 7 8 9 10 6 H 0.000000 7 H 1.735353 0.000000 8 C 2.175577 2.185635 0.000000 9 H 3.066065 2.559626 1.003444 0.000000 10 H 2.414296 3.005552 1.000000 1.750256 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000385 0.021122 -0.004434 2 17 0 -0.096314 -2.256824 0.008215 3 17 0 -2.278366 0.117049 -0.005186 4 17 0 2.277596 -0.074804 -0.003683 5 6 0 0.106785 2.316372 0.756683 6 1 0 -0.768510 2.349184 1.246255 7 1 0 0.965510 2.284794 1.268146 8 6 0 0.111043 2.315297 -0.743311 9 1 0 0.950961 2.283766 -1.291439 10 1 0 -0.793724 2.348646 -1.167909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4513457 1.3079828 0.7270597 Leave Link 202 at Sat Feb 6 19:27:34 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 704.1630302510 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:27:34 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 90 90 90 90 90 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:27:35 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 19:27:35 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. Petite list used in FoFCou. Harris En= -2953.67814015967 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:27:36 2010, MaxMem= 33554432 cpu: 1.1 (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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2951.18438214975 DIIS: error= 2.95D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2951.18438214975 IErMin= 1 ErrMin= 2.95D-01 ErrMax= 2.95D-01 EMaxC= 1.00D-01 BMatC= 2.87D+00 BMatP= 2.87D+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= 0.374 Goal= None Shift= 0.000 GapD= 0.374 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=4.20D-02 MaxDP=1.60D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2952.00209303889 Delta-E= -0.817710889145 Rises=F Damp=T DIIS: error= 1.60D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2952.00209303889 IErMin= 2 ErrMin= 1.60D-01 ErrMax= 1.60D-01 EMaxC= 1.00D-01 BMatC= 9.07D-01 BMatP= 2.87D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.123D+01 0.223D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.200 Goal= None Shift= 0.000 RMSDP=2.44D-02 MaxDP=3.71D-01 DE=-8.18D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2948.41003990943 Delta-E= 3.592053129462 Rises=F Damp=F DIIS: error= 5.47D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2952.00209303889 IErMin= 2 ErrMin= 1.60D-01 ErrMax= 5.47D-01 EMaxC= 1.00D-01 BMatC= 8.38D+00 BMatP= 9.07D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.601D+00 0.274D-01 0.372D+00 Coeff: 0.601D+00 0.274D-01 0.372D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.75D-02 MaxDP=5.25D-01 DE= 3.59D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2952.84921022251 Delta-E= -4.439170313080 Rises=F Damp=F DIIS: error= 1.28D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2952.84921022251 IErMin= 4 ErrMin= 1.28D-01 ErrMax= 1.28D-01 EMaxC= 1.00D-01 BMatC= 7.08D-01 BMatP= 9.07D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-Com: -0.893D+00 0.170D+01-0.467D-01 0.238D+00 Coeff-En: 0.300D+00 0.606D-02 0.000D+00 0.694D+00 Coeff: 0.300D+00 0.606D-02 0.000D+00 0.694D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=9.59D-03 MaxDP=1.59D-01 DE=-4.44D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.29813173731 Delta-E= -0.448921514794 Rises=F Damp=F DIIS: error= 6.31D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.29813173731 IErMin= 5 ErrMin= 6.31D-02 ErrMax= 6.31D-02 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 7.08D-01 IDIUse=3 WtCom= 3.69D-01 WtEn= 6.31D-01 Coeff-Com: -0.422D+00 0.593D+00-0.163D-01 0.167D+00 0.678D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.254D+00 0.746D+00 Coeff: -0.156D+00 0.219D+00-0.600D-02 0.222D+00 0.721D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.51D-03 MaxDP=9.17D-02 DE=-4.49D-01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.32288050391 Delta-E= -0.024748766602 Rises=F Damp=F DIIS: error= 6.38D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.32288050391 IErMin= 5 ErrMin= 6.31D-02 ErrMax= 6.38D-02 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.50D-01 IDIUse=3 WtCom= 3.69D-01 WtEn= 6.31D-01 Coeff-Com: -0.304D+00 0.444D+00-0.175D-01 0.886D-02 0.502D+00 0.366D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.456D+00 0.544D+00 Coeff: -0.112D+00 0.164D+00-0.644D-02 0.327D-02 0.473D+00 0.478D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.43D-03 MaxDP=3.56D-02 DE=-2.47D-02 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.39295864241 Delta-E= -0.070078138502 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.39295864241 IErMin= 7 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 7.25D-03 BMatP= 1.34D-01 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: -0.331D-01 0.529D-01-0.163D-02-0.610D-01 0.175D+00 0.170D+00 Coeff-Com: 0.698D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.120D+00 0.000D+00 Coeff-En: 0.880D+00 Coeff: -0.295D-01 0.471D-01-0.145D-02-0.544D-01 0.169D+00 0.151D+00 Coeff: 0.718D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=8.03D-04 MaxDP=1.08D-02 DE=-7.01D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.39763629229 Delta-E= -0.004677649880 Rises=F Damp=F DIIS: error= 8.23D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.39763629229 IErMin= 8 ErrMin= 8.23D-03 ErrMax= 8.23D-03 EMaxC= 1.00D-01 BMatC= 2.55D-03 BMatP= 7.25D-03 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-02 Coeff-Com: 0.273D-02-0.677D-05 0.145D-02-0.189D-01 0.398D-01-0.724D-01 Coeff-Com: 0.231D+00 0.816D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.240D-01 0.000D+00 Coeff-En: 0.000D+00 0.976D+00 Coeff: 0.251D-02-0.621D-05 0.133D-02-0.173D-01 0.385D-01-0.665D-01 Coeff: 0.212D+00 0.829D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.63D-04 MaxDP=9.05D-03 DE=-4.68D-03 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.39912973922 Delta-E= -0.001493446928 Rises=F Damp=F DIIS: error= 3.45D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.39912973922 IErMin= 9 ErrMin= 3.45D-03 ErrMax= 3.45D-03 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 2.55D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.45D-02 Coeff-Com: 0.352D-02-0.494D-02 0.641D-03-0.210D-02-0.757D-02-0.178D-01 Coeff-Com: 0.130D-01 0.354D+00 0.662D+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 0.231D+00 0.769D+00 Coeff: 0.340D-02-0.477D-02 0.619D-03-0.203D-02-0.731D-02-0.172D-01 Coeff: 0.126D-01 0.350D+00 0.665D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=2.53D-03 DE=-1.49D-03 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.39942607553 Delta-E= -0.000296336317 Rises=F Damp=F DIIS: error= 6.95D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.39942607553 IErMin=10 ErrMin= 6.95D-04 ErrMax= 6.95D-04 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 4.32D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.95D-03 Coeff-Com: 0.195D-02-0.267D-02 0.148D-03-0.165D-02-0.510D-02 0.866D-02 Coeff-Com: 0.311D-02 0.360D-01 0.102D+00 0.857D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.193D-02-0.266D-02 0.147D-03-0.163D-02-0.507D-02 0.860D-02 Coeff: 0.308D-02 0.358D-01 0.101D+00 0.858D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=8.13D-04 DE=-2.96D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.39944113652 Delta-E= -0.000015060990 Rises=F Damp=F DIIS: error= 7.82D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.39944113652 IErMin=11 ErrMin= 7.82D-05 ErrMax= 7.82D-05 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03-0.671D-03-0.549D-05-0.457D-03 0.411D-02-0.162D-02 Coeff-Com: 0.353D-02-0.266D-01-0.108D+00-0.285D+00 0.142D+01 Coeff: 0.500D-03-0.671D-03-0.549D-05-0.457D-03 0.411D-02-0.162D-02 Coeff: 0.353D-02-0.266D-01-0.108D+00-0.285D+00 0.142D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=1.02D-03 DE=-1.51D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.39944385389 Delta-E= -0.000002717372 Rises=F Damp=F DIIS: error= 7.38D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.39944385389 IErMin=12 ErrMin= 7.38D-05 ErrMax= 7.38D-05 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.242D-03-0.373D-04-0.346D-04 0.426D-02-0.262D-02 Coeff-Com: 0.398D-02-0.229D-01-0.880D-01-0.415D+00 0.856D+00 0.664D+00 Coeff: -0.204D-03 0.242D-03-0.373D-04-0.346D-04 0.426D-02-0.262D-02 Coeff: 0.398D-02-0.229D-01-0.880D-01-0.415D+00 0.856D+00 0.664D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=3.66D-04 DE=-2.72D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.39944444618 Delta-E= -0.000000592282 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.39944444618 IErMin=13 ErrMin= 4.35D-05 ErrMax= 4.35D-05 EMaxC= 1.00D-01 BMatC= 6.30D-08 BMatP= 3.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.243D-03-0.173D-04 0.368D-04 0.116D-02-0.786D-03 Coeff-Com: 0.294D-02-0.320D-02-0.130D-01-0.135D+00 0.834D-01 0.353D+00 Coeff-Com: 0.711D+00 Coeff: -0.199D-03 0.243D-03-0.173D-04 0.368D-04 0.116D-02-0.786D-03 Coeff: 0.294D-02-0.320D-02-0.130D-01-0.135D+00 0.834D-01 0.353D+00 Coeff: 0.711D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.14D-06 MaxDP=1.05D-04 DE=-5.92D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.39944452113 Delta-E= -0.000000074951 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.39944452113 IErMin=14 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 6.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-04 0.680D-04-0.127D-05 0.239D-04-0.408D-04-0.363D-03 Coeff-Com: 0.149D-02 0.404D-02 0.101D-01-0.149D-01-0.920D-01 0.104D+00 Coeff-Com: 0.431D+00 0.557D+00 Coeff: -0.486D-04 0.680D-04-0.127D-05 0.239D-04-0.408D-04-0.363D-03 Coeff: 0.149D-02 0.404D-02 0.101D-01-0.149D-01-0.920D-01 0.104D+00 Coeff: 0.431D+00 0.557D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.90D-05 DE=-7.50D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.39944454112 Delta-E= -0.000000019998 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.39944454112 IErMin=15 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D-01 BMatC= 5.69D-10 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-05 0.542D-05 0.607D-06 0.165D-05-0.295D-04 0.785D-06 Coeff-Com: -0.644D-04 0.292D-03 0.156D-02 0.548D-02-0.178D-01-0.171D-01 Coeff-Com: -0.250D-01 0.368D-01 0.102D+01 Coeff: -0.354D-05 0.542D-05 0.607D-06 0.165D-05-0.295D-04 0.785D-06 Coeff: -0.644D-04 0.292D-03 0.156D-02 0.548D-02-0.178D-01-0.171D-01 Coeff: -0.250D-01 0.368D-01 0.102D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.17D-05 DE=-2.00D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.39944454261 Delta-E= -0.000000001486 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.39944454261 IErMin=16 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 5.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-05 0.230D-05-0.318D-07 0.816D-06-0.435D-05 0.200D-04 Coeff-Com: -0.970D-04-0.107D-03-0.379D-04 0.217D-02-0.217D-02-0.108D-01 Coeff-Com: -0.278D-01-0.874D-02 0.406D+00 0.642D+00 Coeff: -0.205D-05 0.230D-05-0.318D-07 0.816D-06-0.435D-05 0.200D-04 Coeff: -0.970D-04-0.107D-03-0.379D-04 0.217D-02-0.217D-02-0.108D-01 Coeff: -0.278D-01-0.874D-02 0.406D+00 0.642D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=4.65D-06 DE=-1.49D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.39944454292 Delta-E= -0.000000000311 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2953.39944454292 IErMin=17 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-05-0.326D-05-0.168D-06 0.543D-06 0.698D-05-0.960D-05 Coeff-Com: -0.107D-04-0.465D-04-0.529D-03-0.154D-02 0.652D-02 0.298D-02 Coeff-Com: 0.754D-03-0.155D-01-0.249D+00 0.127D+00 0.113D+01 Coeff: 0.232D-05-0.326D-05-0.168D-06 0.543D-06 0.698D-05-0.960D-05 Coeff: -0.107D-04-0.465D-04-0.529D-03-0.154D-02 0.652D-02 0.298D-02 Coeff: 0.754D-03-0.155D-01-0.249D+00 0.127D+00 0.113D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=7.68D-06 DE=-3.11D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -2953.39944454322 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 8.37D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2953.39944454322 IErMin=18 ErrMin= 8.37D-07 ErrMax= 8.37D-07 EMaxC= 1.00D-01 BMatC= 8.04D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-06-0.104D-06 0.193D-06-0.225D-05-0.841D-06 0.330D-05 Coeff-Com: 0.907D-04 0.298D-04 0.253D-03-0.511D-03-0.942D-03 0.757D-02 Coeff-Com: 0.226D-01 0.111D-01-0.281D+00-0.563D+00-0.304D+00 0.211D+01 Coeff: 0.392D-06-0.104D-06 0.193D-06-0.225D-05-0.841D-06 0.330D-05 Coeff: 0.907D-04 0.298D-04 0.253D-03-0.511D-03-0.942D-03 0.757D-02 Coeff: 0.226D-01 0.111D-01-0.281D+00-0.563D+00-0.304D+00 0.211D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=1.45D-05 DE=-3.02D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -2953.39944454351 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2953.39944454351 IErMin=19 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 8.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.852D-07-0.309D-07-0.119D-07-0.100D-07-0.748D-06 0.127D-05 Coeff-Com: -0.301D-05-0.123D-04 0.147D-04 0.487D-04-0.723D-03-0.357D-03 Coeff-Com: -0.324D-03 0.162D-02 0.386D-01 0.150D-01-0.133D+00-0.118D+00 Coeff-Com: 0.120D+01 Coeff: 0.852D-07-0.309D-07-0.119D-07-0.100D-07-0.748D-06 0.127D-05 Coeff: -0.301D-05-0.123D-04 0.147D-04 0.487D-04-0.723D-03-0.357D-03 Coeff: -0.324D-03 0.162D-02 0.386D-01 0.150D-01-0.133D+00-0.118D+00 Coeff: 0.120D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=2.94D-06 DE=-2.84D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -2953.39944454351 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2953.39944454351 IErMin=20 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 2.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.26D-14 Inversion failed. Reducing to 19 matrices. Coeff-Com: 0.152D-07-0.154D-07 0.155D-07-0.258D-07-0.103D-06-0.189D-05 Coeff-Com: 0.126D-05 0.920D-05 0.402D-04-0.896D-04-0.164D-03-0.438D-03 Coeff-Com: -0.260D-03 0.444D-02 0.111D-01 0.959D-02-0.309D-01-0.670D-01 Coeff-Com: 0.107D+01 Coeff: 0.152D-07-0.154D-07 0.155D-07-0.258D-07-0.103D-06-0.189D-05 Coeff: 0.126D-05 0.920D-05 0.402D-04-0.896D-04-0.164D-03-0.438D-03 Coeff: -0.260D-03 0.444D-02 0.111D-01 0.959D-02-0.309D-01-0.670D-01 Coeff: 0.107D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=1.17D-07 DE=-7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.39944454 A.U. after 20 cycles Convg = 0.8245D-08 -V/T = 2.0038 KE= 2.942321137343D+03 PE=-8.455182337230D+03 EE= 1.855298725092D+03 Leave Link 502 at Sat Feb 6 19:27:59 2010, MaxMem= 33554432 cpu: 23.1 (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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -297.91697-100.61527-100.61451-100.60315 -35.55047 Alpha occ. eigenvalues -- -30.91305 -30.90933 -30.87808 -10.03664 -10.03625 Alpha occ. eigenvalues -- -9.18154 -9.18004 -9.16883 -6.95047 -6.94980 Alpha occ. eigenvalues -- -6.94481 -6.94413 -6.94411 -6.94338 -6.93883 Alpha occ. eigenvalues -- -6.93251 -6.93124 -3.90781 -2.49559 -2.48929 Alpha occ. eigenvalues -- -2.43290 -0.66348 -0.61189 -0.60496 -0.58805 Alpha occ. eigenvalues -- -0.52494 -0.39221 -0.31933 -0.30235 -0.22568 Alpha occ. eigenvalues -- -0.18425 -0.18311 -0.17262 -0.16579 -0.15106 Alpha occ. eigenvalues -- -0.14714 -0.12765 -0.12134 -0.11487 -0.09465 Alpha occ. eigenvalues -- -0.08803 -0.08760 -0.08634 Alpha virt. eigenvalues -- 0.04965 0.06242 0.16237 0.17031 0.19937 Alpha virt. eigenvalues -- 0.20561 0.25471 0.26998 0.32109 0.33521 Alpha virt. eigenvalues -- 0.36819 0.37683 0.38300 0.41087 0.41898 Alpha virt. eigenvalues -- 0.68486 0.71812 0.76680 0.76804 0.78335 Alpha virt. eigenvalues -- 0.78854 0.80147 0.80866 0.83759 0.86654 Alpha virt. eigenvalues -- 0.87573 0.87966 0.93697 0.93830 0.97873 Alpha virt. eigenvalues -- 1.06798 1.09312 1.16837 1.23842 1.29043 Alpha virt. eigenvalues -- 1.29271 1.42671 1.77078 1.78612 2.01374 Alpha virt. eigenvalues -- 3.19012 3.22218 3.29040 3.31321 3.34200 Alpha virt. eigenvalues -- 23.08976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.086209 0.135036 0.128266 0.128801 0.058188 -0.009027 2 Cl 0.135036 17.380819 -0.037594 -0.037425 0.000213 -0.000013 3 Cl 0.128266 -0.037594 17.419468 0.001952 -0.014863 0.006872 4 Cl 0.128801 -0.037425 0.001952 17.420054 -0.015684 0.000525 5 C 0.058188 0.000213 -0.014863 -0.015684 5.521316 0.352012 6 H -0.009027 -0.000013 0.006872 0.000525 0.352012 0.449615 7 H -0.008520 -0.000011 0.000488 0.006444 0.353022 -0.030330 8 C 0.057568 0.000296 -0.016262 -0.015133 0.336492 -0.031634 9 H -0.009020 -0.000010 0.000463 0.005933 -0.027918 0.002049 10 H -0.008252 -0.000014 0.008132 0.000553 -0.038187 -0.002839 7 8 9 10 1 Ni -0.008520 0.057568 -0.009020 -0.008252 2 Cl -0.000011 0.000296 -0.000010 -0.000014 3 Cl 0.000488 -0.016262 0.000463 0.008132 4 Cl 0.006444 -0.015133 0.005933 0.000553 5 C 0.353022 0.336492 -0.027918 -0.038187 6 H -0.030330 -0.031634 0.002049 -0.002839 7 H 0.450111 -0.032051 -0.002164 0.002550 8 C -0.032051 5.528744 0.357862 0.346197 9 H -0.002164 0.357862 0.442352 -0.028609 10 H 0.002550 0.346197 -0.028609 0.452605 Mulliken atomic charges: 1 1 Ni 0.440752 2 Cl -0.441299 3 Cl -0.496922 4 Cl -0.496019 5 C -0.524591 6 H 0.262770 7 H 0.260461 8 C -0.532079 9 H 0.259062 10 H 0.267864 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.440752 2 Cl -0.441299 3 Cl -0.496922 4 Cl -0.496019 5 C -0.001359 6 H 0.000000 7 H 0.000000 8 C -0.005153 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 1488.5971 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2326 Y= 5.8698 Z= 0.0085 Tot= 5.8744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.0303 YY= -82.8113 ZZ= -67.8512 XY= 0.5201 XZ= -0.1149 YZ= 0.0953 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7993 YY= -0.5804 ZZ= 14.3797 XY= 0.5201 XZ= -0.1149 YZ= 0.0953 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1337 YYY= 15.0608 ZZZ= 0.0102 XYY= 0.4101 XXY= 1.5430 XXZ= 0.0718 XZZ= 0.4614 YZZ= 4.0307 YYZ= 0.0122 XYZ= -0.2604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1104.3300 YYYY= -1058.7715 ZZZZ= -146.0522 XXXY= 5.5621 XXXZ= -0.1063 YYYX= -5.6075 YYYZ= 0.4606 ZZZX= -0.5635 ZZZY= 0.3575 XXYY= -317.2120 XXZZ= -186.1581 YYZZ= -175.5952 XXYZ= -0.0414 YYXZ= -0.5847 ZZXY= 0.9303 N-N= 7.041630302510D+02 E-N=-8.455182326599D+03 KE= 2.942321137343D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:27:59 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 19:27:59 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 19:27:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:28:03 2010, MaxMem= 33554432 cpu: 3.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.15315430D-02 2.30935327D+00 3.33188065D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001298488 0.039532796 0.001323745 2 17 -0.000022135 0.008655573 -0.000129200 3 17 0.002215357 0.007239539 -0.000056432 4 17 -0.002306351 0.006702958 -0.000067689 5 6 0.003769554 -0.039627676 -0.156781469 6 1 -0.062841138 0.004325119 0.031606157 7 1 0.065216829 0.004388074 0.035451462 8 6 -0.001562638 -0.041244921 0.157955982 9 1 0.060293686 0.005326241 -0.033523905 10 1 -0.066061652 0.004702297 -0.035778651 ------------------------------------------------------------------- Cartesian Forces: Max 0.157955982 RMS 0.050172149 Leave Link 716 at Sat Feb 6 19:28:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077599323 RMS 0.026088033 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 = .26088D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00921 0.01252 0.01484 0.02826 0.03085 Eigenvalues --- 0.04022 0.05302 0.05963 0.06492 0.09170 Eigenvalues --- 0.09617 0.10301 0.11303 0.11303 0.11303 Eigenvalues --- 0.16000 0.22011 0.24544 0.24958 0.31995 Eigenvalues --- 0.47088 0.47088 0.47688 0.476881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.35542139D-02 EMin= 9.21474627D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.04876770 RMS(Int)= 0.00043591 Iteration 2 RMS(Cart)= 0.00036559 RMS(Int)= 0.00006494 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00006494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 -0.00866 0.00000 -0.02785 -0.02785 4.28072 R2 4.30858 -0.00222 0.00000 -0.00715 -0.00715 4.30143 R3 4.30858 -0.00230 0.00000 -0.00740 -0.00740 4.30117 R4 4.57414 -0.03365 0.00000 -0.15005 -0.15005 4.42409 R5 4.55953 -0.03262 0.00000 -0.14550 -0.14552 4.41400 R6 1.89623 0.07024 0.00000 0.07746 0.07746 1.97369 R7 1.88973 0.07418 0.00000 0.08091 0.08091 1.97064 R8 2.83459 -0.07760 0.00000 -0.12030 -0.12028 2.71431 R9 1.89624 0.06883 0.00000 0.07591 0.07591 1.97214 R10 1.88973 0.07499 0.00000 0.08179 0.08179 1.97152 A1 1.57080 0.00947 0.00000 0.02046 0.02046 1.59125 A2 1.57080 0.00934 0.00000 0.01801 0.01804 1.58884 A3 2.81614 0.00661 0.00000 0.00357 0.00366 2.81981 A4 2.83584 0.00652 0.00000 0.00296 0.00306 2.83890 A5 1.57524 -0.00796 0.00000 -0.01543 -0.01548 1.55976 A6 1.57683 -0.00940 0.00000 -0.02020 -0.02021 1.55662 A7 1.56635 -0.00985 0.00000 -0.02062 -0.02063 1.54572 A8 1.56476 -0.00856 0.00000 -0.01687 -0.01691 1.54785 A9 1.71712 -0.00018 0.00000 0.00916 0.00918 1.72630 A10 1.74051 -0.00088 0.00000 0.00863 0.00854 1.74905 A11 2.09503 0.00196 0.00000 0.00729 0.00713 2.10217 A12 2.08333 -0.00163 0.00000 -0.00542 -0.00553 2.07781 A13 2.10482 -0.00033 0.00000 -0.00188 -0.00198 2.10284 A14 1.74777 -0.00162 0.00000 0.00762 0.00765 1.75542 A15 1.69104 0.00224 0.00000 0.01532 0.01524 1.70628 A16 2.15154 -0.00390 0.00000 -0.01488 -0.01497 2.13657 A17 2.00645 0.00384 0.00000 0.01433 0.01423 2.02068 A18 2.12520 0.00006 0.00000 0.00055 0.00036 2.12556 D1 -1.09501 -0.00306 0.00000 -0.01379 -0.01383 -1.10884 D2 1.04454 -0.00129 0.00000 -0.00092 -0.00094 1.04361 D3 0.48896 0.00328 0.00000 0.00463 0.00457 0.49352 D4 2.62851 0.00504 0.00000 0.01749 0.01746 2.64597 D5 -2.65264 -0.00280 0.00000 -0.00887 -0.00882 -2.66145 D6 -0.51308 -0.00103 0.00000 0.00400 0.00408 -0.50900 D7 -0.99622 -0.00218 0.00000 -0.01203 -0.01208 -1.00829 D8 1.16931 -0.00188 0.00000 -0.00486 -0.00485 1.16446 D9 -2.58614 -0.00431 0.00000 -0.01620 -0.01618 -2.60231 D10 -0.42061 -0.00402 0.00000 -0.00903 -0.00895 -0.42956 D11 0.55546 0.00129 0.00000 -0.00583 -0.00592 0.54954 D12 2.72098 0.00159 0.00000 0.00134 0.00131 2.72229 D13 3.14159 -0.00755 0.00000 -0.03078 -0.03076 3.11083 D14 0.00000 0.00013 0.00000 -0.00151 -0.00149 -0.00149 D15 0.00000 -0.00035 0.00000 -0.00166 -0.00163 -0.00162 D16 -3.14158 0.00734 0.00000 0.02761 0.02764 -3.11394 Item Value Threshold Converged? Maximum Force 0.077599 0.000450 NO RMS Force 0.026088 0.000300 NO Maximum Displacement 0.135800 0.001800 NO RMS Displacement 0.048665 0.001200 NO Predicted change in Energy=-3.421406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:28:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.016408 0.209404 0.001843 2 17 0 -1.013204 -2.055855 0.001777 3 17 0 -3.292212 0.252744 0.001379 4 17 0 1.259244 0.253681 -0.000593 5 6 0 -1.000113 2.430371 0.742057 6 1 0 -1.910689 2.437082 1.253573 7 1 0 -0.099096 2.443746 1.266895 8 6 0 -1.006928 2.439040 -0.694253 9 1 0 -0.128775 2.460090 -1.257753 10 1 0 -1.948502 2.450436 -1.143412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.265262 0.000000 3 Cl 2.276217 3.243996 0.000000 4 Cl 2.276084 3.240059 4.551456 0.000000 5 C 2.341127 4.546913 3.247211 3.224005 0.000000 6 H 2.707235 4.749628 2.871921 4.048290 1.044434 7 H 2.726555 4.762618 4.074066 2.871933 1.042817 8 C 2.335791 4.548471 3.238259 3.223740 1.436352 9 H 2.727647 4.770995 4.057724 2.894009 2.181594 10 H 2.683772 4.742668 2.818856 4.052333 2.110648 6 7 8 9 10 6 H 0.000000 7 H 1.811654 0.000000 8 C 2.147281 2.161084 0.000000 9 H 3.079368 2.524875 1.043613 0.000000 10 H 2.397321 3.038080 1.043281 1.823342 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.001691 -0.014358 -0.003506 2 17 0 0.038888 2.250570 0.007724 3 17 0 2.276361 -0.098273 -0.004932 4 17 0 -2.274389 -0.018033 -0.005416 5 6 0 -0.054034 -2.238348 0.725630 6 1 0 0.856400 -2.263850 1.236808 7 1 0 -0.955021 -2.238273 1.250690 8 6 0 -0.047718 -2.239969 -0.710707 9 1 0 -0.926241 -2.242541 -1.274018 10 1 0 0.893396 -2.265912 -1.160226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5035207 1.3159857 0.7397544 Leave Link 202 at Sat Feb 6 19:28:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 710.5743881930 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 19:28:04 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 632 NPtTot= 83366 NUsed= 87933 NTot= 87965 NSgBfM= 90 90 90 90 90 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:04 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 19:28:04 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.68593882207 Leave Link 401 at Sat Feb 6 19:28:05 2010, MaxMem= 33554432 cpu: 1.3 (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. Integral symmetry usage will be decided dynamically. 87830 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017674. IEnd= 133759 IEndB= 133759 NGot= 33554432 MDV= 23475871 LenX= 23475871 LenY= 23466594 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2948.90239152814 DIIS: error= 2.25D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2948.90239152814 IErMin= 1 ErrMin= 2.25D-01 ErrMax= 2.25D-01 EMaxC= 1.00D-01 BMatC= 3.48D+00 BMatP= 3.48D+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 Recover alternate guess density for next cycle. RMSDP=3.77D-02 MaxDP=5.62D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2951.46266363659 Delta-E= -2.560272108452 Rises=F Damp=F DIIS: error= 2.93D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2951.46266363659 IErMin= 1 ErrMin= 2.25D-01 ErrMax= 2.93D-01 EMaxC= 1.00D-01 BMatC= 2.73D+00 BMatP= 3.48D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.430D+00 0.570D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=3.88D-02 MaxDP=1.27D+00 DE=-2.56D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2941.32301273121 Delta-E= 10.139650905377 Rises=F Damp=F DIIS: error= 7.16D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2951.46266363659 IErMin= 1 ErrMin= 2.25D-01 ErrMax= 7.16D-01 EMaxC= 1.00D-01 BMatC= 1.56D+01 BMatP= 2.73D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.778D+00 0.222D+00 Coeff: 0.000D+00 0.778D+00 0.222D+00 Gap= -0.031 Goal= None Shift= 0.000 RMSDP=3.06D-02 MaxDP=1.12D+00 DE= 1.01D+01 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2950.62598013963 Delta-E= -9.302967408422 Rises=F Damp=F DIIS: error= 3.95D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2951.46266363659 IErMin= 1 ErrMin= 2.25D-01 ErrMax= 3.95D-01 EMaxC= 1.00D-01 BMatC= 4.14D+00 BMatP= 2.73D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.556D+00 0.000D+00 0.444D+00 Coeff: 0.000D+00 0.556D+00 0.000D+00 0.444D+00 Gap= -0.051 Goal= None Shift= 0.000 RMSDP=1.68D-02 MaxDP=3.71D-01 DE=-9.30D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2952.31032014638 Delta-E= -1.684340006745 Rises=F Damp=F DIIS: error= 1.22D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2952.31032014638 IErMin= 5 ErrMin= 1.22D-01 ErrMax= 1.22D-01 EMaxC= 1.00D-01 BMatC= 1.04D+00 BMatP= 2.73D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 6 forward-backward iterations Coeff-Com: 0.385D-01 0.330D+00-0.877D-01 0.233D+00 0.486D+00 Coeff-En: 0.000D+00 0.427D+00 0.000D+00 0.155D+00 0.418D+00 Coeff: 0.000D+00 0.427D+00 0.000D+00 0.155D+00 0.418D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.12D-02 MaxDP=1.81D-01 DE=-1.68D+00 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.37258530614 Delta-E= -1.062265159760 Rises=F Damp=F DIIS: error= 4.72D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.37258530614 IErMin= 6 ErrMin= 4.72D-02 ErrMax= 4.72D-02 EMaxC= 1.00D-01 BMatC= 9.02D-02 BMatP= 1.04D+00 IDIUse=3 WtCom= 5.28D-01 WtEn= 4.72D-01 Coeff-Com: -0.136D-02 0.125D+00 0.324D-02-0.495D-01 0.870D-01 0.836D+00 Coeff-En: 0.000D+00 0.646D-01 0.000D+00 0.000D+00 0.000D+00 0.935D+00 Coeff: -0.718D-03 0.964D-01 0.171D-02-0.261D-01 0.459D-01 0.883D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.86D-03 MaxDP=8.27D-02 DE=-1.06D+00 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.34735376647 Delta-E= 0.025231539666 Rises=F Damp=F DIIS: error= 6.65D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2953.37258530614 IErMin= 6 ErrMin= 4.72D-02 ErrMax= 6.65D-02 EMaxC= 1.00D-01 BMatC= 1.39D-01 BMatP= 9.02D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.555D+00 Coeff-En: 0.445D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.555D+00 Coeff: 0.445D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=3.54D-03 MaxDP=6.02D-02 DE= 2.52D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.43194911854 Delta-E= -0.084595352070 Rises=F Damp=F DIIS: error= 6.46D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.43194911854 IErMin= 8 ErrMin= 6.46D-03 ErrMax= 6.46D-03 EMaxC= 1.00D-01 BMatC= 2.22D-03 BMatP= 9.02D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.46D-02 Coeff-Com: -0.269D-03 0.149D-02-0.142D-02 0.331D-02-0.220D-01 0.143D+00 Coeff-Com: 0.132D+00 0.744D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.251D-03 0.140D-02-0.133D-02 0.310D-02-0.206D-01 0.134D+00 Coeff: 0.124D+00 0.760D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.41D-04 MaxDP=1.43D-02 DE=-8.46D-02 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.43384301899 Delta-E= -0.001893900454 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.43384301899 IErMin= 9 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 2.22D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: 0.796D-04 0.465D-02-0.502D-03 0.175D-02-0.902D-02-0.145D-01 Coeff-Com: 0.466D-02 0.279D+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 0.100D+01 Coeff: 0.782D-04 0.457D-02-0.494D-03 0.172D-02-0.887D-02-0.142D-01 Coeff: 0.458D-02 0.274D+00 0.738D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=4.39D-03 DE=-1.89D-03 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.43408410415 Delta-E= -0.000241085158 Rises=F Damp=F DIIS: error= 9.58D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.43408410415 IErMin=10 ErrMin= 9.58D-04 ErrMax= 9.58D-04 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 2.49D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.58D-03 Coeff-Com: 0.175D-04 0.867D-04-0.442D-04 0.341D-03-0.926D-03-0.453D-02 Coeff-Com: 0.107D-01-0.176D-01 0.162D+00 0.850D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.173D-04 0.859D-04-0.437D-04 0.338D-03-0.917D-03-0.449D-02 Coeff: 0.106D-01-0.174D-01 0.160D+00 0.851D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=8.78D-05 MaxDP=1.22D-03 DE=-2.41D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.43410648277 Delta-E= -0.000022378616 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.43410648277 IErMin=11 ErrMin= 2.63D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 4.02D-06 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: -0.134D-04-0.211D-03-0.217D-04 0.440D-04 0.904D-04 0.491D-03 Coeff-Com: 0.356D-02-0.131D-01 0.325D-01 0.364D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.123D+00 0.877D+00 Coeff: -0.134D-04-0.210D-03-0.216D-04 0.439D-04 0.902D-04 0.490D-03 Coeff: 0.355D-02-0.131D-01 0.324D-01 0.363D+00 0.614D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=3.54D-04 DE=-2.24D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.43411075656 Delta-E= -0.000004273791 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.43411075656 IErMin=12 ErrMin= 4.24D-05 ErrMax= 4.24D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 4.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-05 0.365D-04-0.537D-06-0.211D-04-0.701D-05 0.114D-02 Coeff-Com: -0.135D-02 0.630D-02-0.240D-01-0.120D+00 0.782D-02 0.113D+01 Coeff: -0.144D-05 0.365D-04-0.537D-06-0.211D-04-0.701D-05 0.114D-02 Coeff: -0.135D-02 0.630D-02-0.240D-01-0.120D+00 0.782D-02 0.113D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=3.98D-04 DE=-4.27D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.43411123243 Delta-E= -0.000000475867 Rises=F Damp=F DIIS: error= 9.14D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.43411123243 IErMin=12 ErrMin= 4.24D-05 ErrMax= 9.14D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-05 0.790D-04 0.383D-05-0.243D-04-0.325D-04 0.801D-03 Coeff-Com: -0.140D-02 0.544D-02-0.292D-01-0.173D+00-0.137D+00 0.790D+00 Coeff-Com: 0.544D+00 Coeff: 0.228D-05 0.790D-04 0.383D-05-0.243D-04-0.325D-04 0.801D-03 Coeff: -0.140D-02 0.544D-02-0.292D-01-0.173D+00-0.137D+00 0.790D+00 Coeff: 0.544D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.09D-04 DE=-4.76D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.43411155840 Delta-E= -0.000000325979 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.43411155840 IErMin=12 ErrMin= 4.24D-05 ErrMax= 6.57D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-06 0.324D-05-0.193D-05-0.744D-06 0.145D-04 0.719D-04 Coeff-Com: 0.604D-03-0.397D-02-0.707D-02-0.129D-01-0.284D-01-0.133D+00 Coeff-Com: 0.977D-01 0.109D+01 Coeff: 0.226D-06 0.324D-05-0.193D-05-0.744D-06 0.145D-04 0.719D-04 Coeff: 0.604D-03-0.397D-02-0.707D-02-0.129D-01-0.284D-01-0.133D+00 Coeff: 0.977D-01 0.109D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=1.79D-04 DE=-3.26D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.43411167799 Delta-E= -0.000000119585 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.43411167799 IErMin=15 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-06-0.394D-05-0.597D-06-0.206D-08 0.230D-05 0.105D-03 Coeff-Com: 0.552D-04 0.163D-03 0.347D-03 0.815D-03 0.466D-02-0.339D-01 Coeff-Com: -0.144D-01 0.113D+00 0.929D+00 Coeff: -0.145D-06-0.394D-05-0.597D-06-0.206D-08 0.230D-05 0.105D-03 Coeff: 0.552D-04 0.163D-03 0.347D-03 0.815D-03 0.466D-02-0.339D-01 Coeff: -0.144D-01 0.113D+00 0.929D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=1.15D-05 DE=-1.20D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.43411168134 Delta-E= -0.000000003351 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.43411168134 IErMin=16 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 5.92D-11 BMatP= 3.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-07-0.156D-05-0.117D-07 0.172D-06-0.119D-06 0.249D-04 Coeff-Com: -0.211D-05 0.323D-03 0.554D-03 0.841D-03 0.277D-02-0.310D-02 Coeff-Com: -0.923D-02-0.253D-01 0.230D+00 0.803D+00 Coeff: 0.106D-07-0.156D-05-0.117D-07 0.172D-06-0.119D-06 0.249D-04 Coeff: -0.211D-05 0.323D-03 0.554D-03 0.841D-03 0.277D-02-0.310D-02 Coeff: -0.923D-02-0.253D-01 0.230D+00 0.803D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=5.32D-06 DE=-3.35D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.43411168162 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2953.43411168162 IErMin=17 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 5.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-07-0.329D-07 0.105D-06 0.206D-06-0.475D-06-0.148D-04 Coeff-Com: -0.841D-05 0.973D-04 0.213D-03 0.398D-03 0.105D-03 0.492D-02 Coeff-Com: -0.535D-03-0.312D-01-0.124D+00 0.362D+00 0.788D+00 Coeff: 0.467D-07-0.329D-07 0.105D-06 0.206D-06-0.475D-06-0.148D-04 Coeff: -0.841D-05 0.973D-04 0.213D-03 0.398D-03 0.105D-03 0.492D-02 Coeff: -0.535D-03-0.312D-01-0.124D+00 0.362D+00 0.788D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=5.06D-06 DE=-2.85D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -2953.43411168183 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2953.43411168183 IErMin=18 ErrMin= 8.34D-07 ErrMax= 8.34D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-07 0.793D-06-0.370D-07-0.245D-06 0.397D-06-0.816D-05 Coeff-Com: 0.280D-05-0.275D-03-0.416D-03-0.494D-03-0.188D-02-0.179D-02 Coeff-Com: 0.682D-02 0.403D-01-0.944D-01-0.537D+00-0.282D+00 0.187D+01 Coeff: -0.440D-07 0.793D-06-0.370D-07-0.245D-06 0.397D-06-0.816D-05 Coeff: 0.280D-05-0.275D-03-0.416D-03-0.494D-03-0.188D-02-0.179D-02 Coeff: 0.682D-02 0.403D-01-0.944D-01-0.537D+00-0.282D+00 0.187D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=9.42D-06 DE=-2.09D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -2953.43411168204 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2953.43411168204 IErMin=19 ErrMin= 7.24D-07 ErrMax= 7.24D-07 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-08 0.133D-06-0.188D-07-0.461D-07 0.807D-08 0.433D-05 Coeff-Com: 0.110D-05 0.134D-04-0.379D-04-0.171D-03 0.371D-03-0.224D-03 Coeff-Com: -0.190D-02-0.515D-02 0.692D-01-0.895D-01-0.328D+00-0.137D+00 Coeff-Com: 0.149D+01 Coeff: 0.251D-08 0.133D-06-0.188D-07-0.461D-07 0.807D-08 0.433D-05 Coeff: 0.110D-05 0.134D-04-0.379D-04-0.171D-03 0.371D-03-0.224D-03 Coeff: -0.190D-02-0.515D-02 0.692D-01-0.895D-01-0.328D+00-0.137D+00 Coeff: 0.149D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=6.39D-06 DE=-2.10D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -2953.43411168210 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2953.43411168210 IErMin=20 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 9.98D-13 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.872D-09 0.207D-07 0.139D-08-0.712D-08-0.418D-07 0.442D-06 Coeff-Com: -0.275D-06 0.191D-04 0.172D-04 0.123D-04 0.148D-03 0.225D-03 Coeff-Com: -0.591D-03-0.386D-02 0.947D-02 0.209D-01-0.111D-02-0.791D-01 Coeff-Com: 0.345D-01 0.102D+01 Coeff: 0.872D-09 0.207D-07 0.139D-08-0.712D-08-0.418D-07 0.442D-06 Coeff: -0.275D-06 0.191D-04 0.172D-04 0.123D-04 0.148D-03 0.225D-03 Coeff: -0.591D-03-0.386D-02 0.947D-02 0.209D-01-0.111D-02-0.791D-01 Coeff: 0.345D-01 0.102D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=3.90D-07 DE=-5.50D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: E= -2953.43411168210 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2953.43411168210 IErMin=20 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 9.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.18D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.24D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.20D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.30D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.57D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.591D-07-0.155D-05-0.112D-05 0.285D-05-0.226D-05 0.346D-04 Coeff-Com: 0.944D-04 0.304D-03-0.147D-02 0.813D-03 0.697D-02 0.100D-01 Coeff-Com: -0.437D-01-0.723D-01 0.110D+01 Coeff: -0.591D-07-0.155D-05-0.112D-05 0.285D-05-0.226D-05 0.346D-04 Coeff: 0.944D-04 0.304D-03-0.147D-02 0.813D-03 0.697D-02 0.100D-01 Coeff: -0.437D-01-0.723D-01 0.110D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=5.40D-08 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.43411168 A.U. after 21 cycles Convg = 0.3792D-08 -V/T = 2.0038 KE= 2.942216165002D+03 PE=-8.467956556754D+03 EE= 1.861731891876D+03 Leave Link 502 at Sat Feb 6 19:28:30 2010, MaxMem= 33554432 cpu: 24.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:28:30 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 19:28:30 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 19:28:36 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.60235978D-02-2.23700620D+00 4.80002499D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001347006 0.044196897 0.001196009 2 17 -0.000131989 0.004791897 -0.000087999 3 17 0.000514980 0.005007811 0.000006394 4 17 -0.000481154 0.004519967 -0.000141370 5 6 0.003242432 -0.038627719 -0.082636604 6 1 -0.025812823 0.004800180 0.015055605 7 1 0.026812030 0.004520018 0.015844680 8 6 -0.005001382 -0.039478491 0.084393463 9 1 0.025453203 0.005215421 -0.014495889 10 1 -0.025942303 0.005054018 -0.019134289 ------------------------------------------------------------------- Cartesian Forces: Max 0.084393463 RMS 0.027640017 Leave Link 716 at Sat Feb 6 19:28:36 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 0.041493229 RMS 0.013321324 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 = .13321D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.47D-02 DEPred=-3.42D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00910 0.01237 0.01456 0.02828 0.03054 Eigenvalues --- 0.03998 0.04841 0.05317 0.06414 0.09095 Eigenvalues --- 0.09528 0.10425 0.11297 0.11303 0.11349 Eigenvalues --- 0.15986 0.21788 0.24551 0.24927 0.31810 Eigenvalues --- 0.47088 0.47349 0.47688 0.564521000.00000 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=-2.85172442D-02 EMin= 9.10049135D-03 Quartic linear search produced a step of 1.45783. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.06829305 RMS(Int)= 0.07543544 Iteration 2 RMS(Cart)= 0.04913566 RMS(Int)= 0.03248394 Iteration 3 RMS(Cart)= 0.03776952 RMS(Int)= 0.00120828 Iteration 4 RMS(Cart)= 0.00007851 RMS(Int)= 0.00120549 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00120549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28072 -0.00479 -0.04060 -0.00593 -0.04653 4.23419 R2 4.30143 -0.00043 -0.01042 0.01053 0.00010 4.30153 R3 4.30117 -0.00039 -0.01079 0.01174 0.00095 4.30212 R4 4.42409 -0.03134 -0.21874 -0.34583 -0.56404 3.86005 R5 4.41400 -0.03034 -0.21215 -0.33260 -0.54456 3.86944 R6 1.97369 0.02991 0.11292 -0.02763 0.08529 2.05898 R7 1.97064 0.03119 0.11796 -0.03053 0.08742 2.05806 R8 2.71431 -0.04149 -0.17534 -0.01464 -0.19108 2.52323 R9 1.97214 0.02934 0.11066 -0.02696 0.08370 2.05585 R10 1.97152 0.03171 0.11924 -0.03010 0.08914 2.06065 A1 1.59125 0.00652 0.02982 0.01610 0.04596 1.63721 A2 1.58884 0.00637 0.02630 0.01136 0.03730 1.62614 A3 2.81981 0.00264 0.00534 -0.02315 -0.02017 2.79964 A4 2.83890 0.00271 0.00446 -0.02303 -0.02089 2.81802 A5 1.55976 -0.00542 -0.02257 -0.01088 -0.03259 1.52717 A6 1.55662 -0.00640 -0.02947 -0.01426 -0.04352 1.51310 A7 1.54572 -0.00681 -0.03008 -0.01340 -0.04337 1.50235 A8 1.54785 -0.00597 -0.02465 -0.01310 -0.03728 1.51057 A9 1.72630 0.00183 0.01339 0.03880 0.05255 1.77885 A10 1.74905 0.00071 0.01245 0.03494 0.04747 1.79652 A11 2.10217 -0.00048 0.01040 -0.01983 -0.01287 2.08930 A12 2.07781 -0.00005 -0.00806 0.01314 0.00433 2.08214 A13 2.10284 0.00038 -0.00288 0.00513 0.00140 2.10424 A14 1.75542 0.00040 0.01115 0.03616 0.04779 1.80321 A15 1.70628 0.00353 0.02222 0.04464 0.06706 1.77333 A16 2.13657 -0.00224 -0.02183 -0.01020 -0.03211 2.10445 A17 2.02068 0.00400 0.02074 0.03652 0.05660 2.07728 A18 2.12556 -0.00193 0.00052 -0.02779 -0.03112 2.09444 D1 -1.10884 -0.00172 -0.02016 -0.00452 -0.02564 -1.13449 D2 1.04361 -0.00143 -0.00137 -0.00250 -0.00303 1.04058 D3 0.49352 0.00286 0.00666 0.01184 0.01830 0.51182 D4 2.64597 0.00315 0.02545 0.01386 0.04091 2.68688 D5 -2.66145 -0.00122 -0.01285 -0.00207 -0.01655 -2.67800 D6 -0.50900 -0.00093 0.00594 -0.00005 0.00606 -0.50294 D7 -1.00829 -0.00115 -0.01761 -0.01340 -0.03235 -1.04064 D8 1.16446 -0.00195 -0.00707 -0.01790 -0.02393 1.14054 D9 -2.60231 -0.00271 -0.02358 -0.02038 -0.04596 -2.64828 D10 -0.42956 -0.00350 -0.01304 -0.02488 -0.03754 -0.46710 D11 0.54954 0.00094 -0.00863 -0.01576 -0.02493 0.52461 D12 2.72229 0.00015 0.00191 -0.02027 -0.01651 2.70579 D13 3.11083 -0.00650 -0.04485 -0.06163 -0.10504 3.00579 D14 -0.00149 0.00012 -0.00217 -0.00506 -0.00733 -0.00882 D15 -0.00162 -0.00020 -0.00238 -0.00024 -0.00236 -0.00398 D16 -3.11394 0.00643 0.04030 0.05633 0.09534 -3.01860 Item Value Threshold Converged? Maximum Force 0.041493 0.000450 NO RMS Force 0.013321 0.000300 NO Maximum Displacement 0.437219 0.001800 NO RMS Displacement 0.145581 0.001200 NO Predicted change in Energy=-3.248867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:28:36 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.021319 0.344227 0.009036 2 17 0 -1.006621 -1.896360 0.010947 3 17 0 -3.293498 0.480376 -0.000071 4 17 0 1.250888 0.485047 0.000038 5 6 0 -0.997952 2.269388 0.691407 6 1 0 -1.936926 2.324650 1.241342 7 1 0 -0.052983 2.325675 1.229884 8 6 0 -1.020695 2.285077 -0.643543 9 1 0 -0.095965 2.358020 -1.211958 10 1 0 -1.981612 2.344641 -1.155570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.240636 0.000000 3 Cl 2.276272 3.298303 0.000000 4 Cl 2.276585 3.281397 4.544388 0.000000 5 C 2.042650 4.220967 2.991361 2.952820 0.000000 6 H 2.505791 4.494025 2.604369 3.884216 1.089567 7 H 2.520770 4.496756 3.926685 2.569146 1.089078 8 C 2.047622 4.232371 2.972647 2.968904 1.335236 9 H 2.530310 4.519352 3.901081 2.605950 2.108136 10 H 2.506018 4.505270 2.555720 3.904174 2.093938 6 7 8 9 10 6 H 0.000000 7 H 1.883979 0.000000 8 C 2.096149 2.108991 0.000000 9 H 3.067399 2.442435 1.087907 0.000000 10 H 2.397412 3.067632 1.090450 1.886537 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.004370 -0.023251 0.000268 2 17 0 -0.013405 2.217307 0.006097 3 17 0 2.276740 -0.156269 -0.007176 4 17 0 -2.267634 -0.167170 -0.010879 5 6 0 -0.016926 -1.949637 0.679241 6 1 0 0.921665 -2.004577 1.229864 7 1 0 -0.962266 -2.008164 1.216827 8 6 0 0.006953 -1.962951 -0.655715 9 1 0 -0.917201 -2.036164 -1.225031 10 1 0 0.968378 -2.020299 -1.167042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6950810 1.3254914 0.7820646 Leave Link 202 at Sat Feb 6 19:28:36 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.4950510286 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 19:28:36 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 632 NPtTot= 83366 NUsed= 87933 NTot= 87965 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:37 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:28:37 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.71124986127 Leave Link 401 at Sat Feb 6 19:28:38 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87830 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017674. IEnd= 133759 IEndB= 133759 NGot= 33554432 MDV= 23475871 LenX= 23475871 LenY= 23466594 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.44181805853 DIIS: error= 1.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.44181805853 IErMin= 1 ErrMin= 1.70D-02 ErrMax= 1.70D-02 EMaxC= 1.00D-01 BMatC= 4.58D-02 BMatP= 4.58D-02 IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.46D-02 MaxDP=2.14D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2951.95737294540 Delta-E= 1.484445113134 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.68D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2953.44181805853 IErMin= 1 ErrMin= 1.70D-02 ErrMax= 2.68D-01 EMaxC= 1.00D+00 BMatC= 2.42D+00 BMatP= 4.58D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.963D+00 0.368D-01 Coeff: 0.963D+00 0.368D-01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.71D-03 MaxDP=1.28D-01 DE= 1.48D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.45390320782 Delta-E= -1.496530262428 Rises=F Damp=F DIIS: error= 2.47D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2953.45390320782 IErMin= 1 ErrMin= 1.70D-02 ErrMax= 2.47D-02 EMaxC= 1.00D+00 BMatC= 1.92D-02 BMatP= 4.58D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-01 0.691D-01 0.844D+00 Coeff: 0.869D-01 0.691D-01 0.844D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.84D-03 MaxDP=2.13D-02 DE=-1.50D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.46216111906 Delta-E= -0.008257911235 Rises=F Damp=F DIIS: error= 1.06D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.46216111906 IErMin= 4 ErrMin= 1.06D-02 ErrMax= 1.06D-02 EMaxC= 1.00D+00 BMatC= 4.52D-03 BMatP= 1.92D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-04 0.210D-01 0.440D+00 0.539D+00 Coeff: 0.900D-04 0.210D-01 0.440D+00 0.539D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.61D-04 MaxDP=1.37D-02 DE=-8.26D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.46536471186 Delta-E= -0.003203592800 Rises=F Damp=F DIIS: error= 2.22D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.46536471186 IErMin= 5 ErrMin= 2.22D-03 ErrMax= 2.22D-03 EMaxC= 1.00D+00 BMatC= 2.08D-04 BMatP= 4.52D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02-0.816D-03 0.105D+00 0.240D+00 0.657D+00 Coeff: -0.179D-02-0.816D-03 0.105D+00 0.240D+00 0.657D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=3.20D-03 DE=-3.20D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.46560048016 Delta-E= -0.000235768302 Rises=F Damp=F DIIS: error= 4.25D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.46560048016 IErMin= 6 ErrMin= 4.25D-04 ErrMax= 4.25D-04 EMaxC= 1.00D+00 BMatC= 1.08D-05 BMatP= 2.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.922D-03-0.812D-03 0.515D-01 0.107D+00 0.311D+00 0.532D+00 Coeff: -0.922D-03-0.812D-03 0.515D-01 0.107D+00 0.311D+00 0.532D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.91D-05 MaxDP=1.01D-03 DE=-2.36D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.46561359582 Delta-E= -0.000013115657 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.46561359582 IErMin= 7 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D+00 BMatC= 1.60D-06 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03 0.205D-03-0.177D-01-0.600D-01-0.176D+00-0.570D-02 Coeff-Com: 0.126D+01 Coeff: 0.188D-03 0.205D-03-0.177D-01-0.600D-01-0.176D+00-0.570D-02 Coeff: 0.126D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.48D-05 MaxDP=9.94D-04 DE=-1.31D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.46562108655 Delta-E= -0.000007490733 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.46562108655 IErMin= 8 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D+00 BMatC= 1.55D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03 0.912D-04-0.785D-02-0.106D-01-0.301D-01-0.678D-01 Coeff-Com: -0.145D+00 0.126D+01 Coeff: 0.157D-03 0.912D-04-0.785D-02-0.106D-01-0.301D-01-0.678D-01 Coeff: -0.145D+00 0.126D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=6.78D-04 DE=-7.49D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.46562312464 Delta-E= -0.000002038096 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.46562312464 IErMin= 9 ErrMin= 5.21D-05 ErrMax= 5.21D-05 EMaxC= 1.00D+00 BMatC= 4.64D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-04-0.113D-04 0.228D-02 0.120D-01 0.363D-01-0.221D-01 Coeff-Com: -0.388D+00 0.459D+00 0.901D+00 Coeff: 0.170D-04-0.113D-04 0.228D-02 0.120D-01 0.363D-01-0.221D-01 Coeff: -0.388D+00 0.459D+00 0.901D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=3.67D-04 DE=-2.04D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.46562364921 Delta-E= -0.000000524566 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.46562364921 IErMin=10 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D+00 BMatC= 8.39D-09 BMatP= 4.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-04-0.222D-04 0.155D-02 0.212D-02 0.696D-02 0.171D-01 Coeff-Com: 0.364D-01-0.279D+00-0.151D-01 0.123D+01 Coeff: -0.343D-04-0.222D-04 0.155D-02 0.212D-02 0.696D-02 0.171D-01 Coeff: 0.364D-01-0.279D+00-0.151D-01 0.123D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.59D-06 MaxDP=1.99D-04 DE=-5.25D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.46562378516 Delta-E= -0.000000135953 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.46562378516 IErMin=11 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D+00 BMatC= 3.25D-09 BMatP= 8.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04-0.712D-05 0.240D-03-0.172D-03-0.376D-03 0.927D-02 Coeff-Com: 0.478D-01-0.133D+00-0.150D+00 0.328D+00 0.899D+00 Coeff: -0.178D-04-0.712D-05 0.240D-03-0.172D-03-0.376D-03 0.927D-02 Coeff: 0.478D-01-0.133D+00-0.150D+00 0.328D+00 0.899D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=7.89D-05 DE=-1.36D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.46562380819 Delta-E= -0.000000023027 Rises=F Damp=F DIIS: error= 7.18D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.46562380819 IErMin=12 ErrMin= 7.18D-06 ErrMax= 7.18D-06 EMaxC= 1.00D+00 BMatC= 1.59D-09 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-05 0.470D-05-0.435D-03-0.235D-03-0.987D-03-0.255D-02 Coeff-Com: -0.925D-02 0.681D-01-0.648D-01-0.394D+00 0.591D+00 0.814D+00 Coeff: 0.283D-05 0.470D-05-0.435D-03-0.235D-03-0.987D-03-0.255D-02 Coeff: -0.925D-02 0.681D-01-0.648D-01-0.394D+00 0.591D+00 0.814D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=5.21D-05 DE=-2.30D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.46562381432 Delta-E= -0.000000006127 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.46562381432 IErMin=13 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D+00 BMatC= 1.60D-11 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-05 0.276D-06-0.756D-05 0.152D-03 0.370D-03-0.109D-02 Coeff-Com: -0.779D-02 0.183D-01 0.160D-01-0.574D-01-0.290D-01 0.473D-01 Coeff-Com: 0.101D+01 Coeff: 0.120D-05 0.276D-06-0.756D-05 0.152D-03 0.370D-03-0.109D-02 Coeff: -0.779D-02 0.183D-01 0.160D-01-0.574D-01-0.290D-01 0.473D-01 Coeff: 0.101D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=3.81D-06 DE=-6.13D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.46562381437 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.46562381437 IErMin=13 ErrMin= 4.74D-07 ErrMax= 5.01D-07 EMaxC= 1.00D+00 BMatC= 1.09D-11 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-06-0.122D-06 0.271D-04 0.583D-04 0.144D-03-0.370D-03 Coeff-Com: -0.229D-02 0.409D-02 0.820D-02-0.528D-02-0.315D-01-0.168D-01 Coeff-Com: 0.268D+00 0.776D+00 Coeff: 0.241D-06-0.122D-06 0.271D-04 0.583D-04 0.144D-03-0.370D-03 Coeff: -0.229D-02 0.409D-02 0.820D-02-0.528D-02-0.315D-01-0.168D-01 Coeff: 0.268D+00 0.776D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=7.51D-07 DE=-5.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.46562381440 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.46562381440 IErMin=15 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D+00 BMatC= 6.20D-13 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-07-0.794D-07 0.133D-04 0.106D-04 0.255D-04-0.281D-04 Coeff-Com: -0.980D-04-0.390D-03 0.145D-02 0.473D-02-0.995D-02-0.132D-01 Coeff-Com: -0.148D-01 0.348D+00 0.684D+00 Coeff: -0.654D-07-0.794D-07 0.133D-04 0.106D-04 0.255D-04-0.281D-04 Coeff: -0.980D-04-0.390D-03 0.145D-02 0.473D-02-0.995D-02-0.132D-01 Coeff: -0.148D-01 0.348D+00 0.684D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=5.10D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.46562381440 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.87D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.46562381440 IErMin=16 ErrMin= 8.87D-08 ErrMax= 8.87D-08 EMaxC= 1.00D+00 BMatC= 3.05D-13 BMatP= 6.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-07 0.253D-07-0.732D-05-0.129D-04-0.301D-04 0.138D-03 Coeff-Com: 0.690D-03-0.156D-02-0.223D-02 0.375D-02 0.659D-02 0.126D-02 Coeff-Com: -0.752D-01-0.194D+00 0.885D-01 0.117D+01 Coeff: -0.903D-07 0.253D-07-0.732D-05-0.129D-04-0.301D-04 0.138D-03 Coeff: 0.690D-03-0.156D-02-0.223D-02 0.375D-02 0.659D-02 0.126D-02 Coeff: -0.752D-01-0.194D+00 0.885D-01 0.117D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=6.57D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.46562381440 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.87D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -2953.46562381440 IErMin=17 ErrMin= 4.87D-08 ErrMax= 4.87D-08 EMaxC= 1.00D+00 BMatC= 1.01D-13 BMatP= 3.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-07 0.229D-07-0.376D-05-0.102D-04-0.274D-04-0.968D-05 Coeff-Com: 0.105D-03 0.160D-03-0.439D-03-0.223D-02 0.397D-02 0.519D-02 Coeff-Com: 0.295D-02-0.986D-01-0.248D+00-0.140D+00 0.148D+01 Coeff: 0.470D-07 0.229D-07-0.376D-05-0.102D-04-0.274D-04-0.968D-05 Coeff: 0.105D-03 0.160D-03-0.439D-03-0.223D-02 0.397D-02 0.519D-02 Coeff: 0.295D-02-0.986D-01-0.248D+00-0.140D+00 0.148D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=5.50D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -2953.46562381441 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2953.46562381441 IErMin=18 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D+00 BMatC= 8.91D-15 BMatP= 1.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.86D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.91D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.95D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.781D-06 0.304D-05-0.515D-05-0.293D-04 0.793D-04 0.876D-04 Coeff-Com: -0.258D-03-0.263D-03 0.841D-04 0.573D-02 0.388D-02-0.222D-01 Coeff-Com: -0.724D-01 0.978D-01 0.987D+00 Coeff: 0.781D-06 0.304D-05-0.515D-05-0.293D-04 0.793D-04 0.876D-04 Coeff: -0.258D-03-0.263D-03 0.841D-04 0.573D-02 0.388D-02-0.222D-01 Coeff: -0.724D-01 0.978D-01 0.987D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=4.39D-08 DE=-1.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.46562381 A.U. after 18 cycles Convg = 0.2389D-08 -V/T = 2.0038 KE= 2.942374843154D+03 PE=-8.513459492516D+03 EE= 1.884123974519D+03 Leave Link 502 at Sat Feb 6 19:29:02 2010, MaxMem= 33554432 cpu: 23.7 (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 19:29:02 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 19:29:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:29:09 2010, MaxMem= 33554432 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.58269978D-03-1.93842619D+00 1.26424339D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001619547 0.033602988 -0.000061692 2 17 -0.000366879 -0.007198987 0.000094673 3 17 -0.005148322 -0.004517961 0.000293396 4 17 0.005745777 -0.005005991 -0.000513600 5 6 -0.000571526 -0.023384693 0.059410776 6 1 0.006113730 0.007178710 0.000748436 7 1 -0.006203316 0.007167905 -0.000451061 8 6 -0.003201000 -0.022112056 -0.058783477 9 1 -0.005269976 0.006622210 0.000285094 10 1 0.007281965 0.007647875 -0.001022545 ------------------------------------------------------------------- Cartesian Forces: Max 0.059410776 RMS 0.017967007 Leave Link 716 at Sat Feb 6 19:29:09 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 0.058164891 RMS 0.010117148 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 = .10117D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.15D-02 DEPred=-3.25D-02 R= 9.70D-01 SS= 1.41D+00 RLast= 8.60D-01 DXNew= 8.4853D-01 2.5810D+00 Trust test= 9.70D-01 RLast= 8.60D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00985 0.01336 0.01624 0.02809 0.02998 Eigenvalues --- 0.03327 0.04774 0.05331 0.05924 0.09054 Eigenvalues --- 0.09534 0.10897 0.11293 0.11303 0.11473 Eigenvalues --- 0.15978 0.22148 0.24492 0.24828 0.41446 Eigenvalues --- 0.47088 0.47350 0.47689 0.592671000.00000 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=-1.48796883D-02 EMin= 9.84578899D-03 Quartic linear search produced a step of -0.03406. Iteration 1 RMS(Cart)= 0.03894485 RMS(Int)= 0.00200908 Iteration 2 RMS(Cart)= 0.00126484 RMS(Int)= 0.00161093 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00161093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00161093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23419 0.00720 0.00159 0.03739 0.03897 4.27316 R2 4.30153 0.00487 0.00000 0.03178 0.03177 4.33330 R3 4.30212 0.00543 -0.00003 0.03570 0.03567 4.33779 R4 3.86005 -0.00738 0.01921 -0.19085 -0.17133 3.68872 R5 3.86944 -0.00763 0.01855 -0.19039 -0.17147 3.69797 R6 2.05898 -0.00453 -0.00291 0.01842 0.01551 2.07449 R7 2.05806 -0.00523 -0.00298 0.01825 0.01527 2.07333 R8 2.52323 0.05816 0.00651 0.10373 0.10929 2.63252 R9 2.05585 -0.00419 -0.00285 0.01852 0.01567 2.07152 R10 2.06065 -0.00552 -0.00304 0.01809 0.01505 2.07571 A1 1.63721 -0.00643 -0.00157 -0.01609 -0.01761 1.61960 A2 1.62614 -0.00738 -0.00127 -0.01844 -0.01947 1.60666 A3 2.79964 -0.00878 0.00069 -0.03161 -0.03226 2.76738 A4 2.81802 -0.00850 0.00071 -0.03078 -0.03137 2.78664 A5 1.52717 0.00649 0.00111 0.01304 0.01360 1.54076 A6 1.51310 0.00655 0.00148 0.01771 0.01915 1.53225 A7 1.50235 0.00703 0.00148 0.02291 0.02454 1.52688 A8 1.51057 0.00673 0.00127 0.01420 0.01477 1.52533 A9 1.77885 0.00807 -0.00179 0.07299 0.07059 1.84944 A10 1.79652 0.00647 -0.00162 0.06883 0.06660 1.86311 A11 2.08930 -0.00431 0.00044 -0.01561 -0.02096 2.06833 A12 2.08214 0.00249 -0.00015 0.00515 0.00444 2.08657 A13 2.10424 0.00112 -0.00005 -0.00481 -0.00511 2.09913 A14 1.80321 0.00624 -0.00163 0.06419 0.06195 1.86516 A15 1.77333 0.00808 -0.00228 0.07896 0.07607 1.84940 A16 2.10445 0.00174 0.00109 -0.00931 -0.00860 2.09585 A17 2.07728 0.00210 -0.00193 0.01629 0.01385 2.09113 A18 2.09444 -0.00453 0.00106 -0.02168 -0.02625 2.06819 D1 -1.13449 -0.00013 0.00087 -0.01227 -0.01315 -1.14764 D2 1.04058 0.00121 0.00010 0.03003 0.03171 1.07229 D3 0.51182 -0.00256 -0.00062 -0.02896 -0.03162 0.48019 D4 2.68688 -0.00122 -0.00139 0.01333 0.01324 2.70012 D5 -2.67800 0.00085 0.00056 -0.02623 -0.02673 -2.70473 D6 -0.50294 0.00220 -0.00021 0.01607 0.01813 -0.48481 D7 -1.04064 -0.00055 0.00110 -0.03444 -0.03502 -1.07566 D8 1.14054 0.00051 0.00082 0.00239 0.00474 1.14528 D9 -2.64828 0.00058 0.00157 -0.03502 -0.03460 -2.68288 D10 -0.46710 0.00165 0.00128 0.00181 0.00516 -0.46194 D11 0.52461 -0.00306 0.00085 -0.04774 -0.04894 0.47567 D12 2.70579 -0.00200 0.00056 -0.01091 -0.00919 2.69660 D13 3.00579 -0.00622 0.00358 -0.13042 -0.12496 2.88083 D14 -0.00882 0.00034 0.00025 0.00360 0.00388 -0.00494 D15 -0.00398 0.00024 0.00008 0.00400 0.00405 0.00006 D16 -3.01860 0.00680 -0.00325 0.13803 0.13289 -2.88571 Item Value Threshold Converged? Maximum Force 0.058165 0.000450 NO RMS Force 0.010117 0.000300 NO Maximum Displacement 0.108184 0.001800 NO RMS Displacement 0.038848 0.001200 NO Predicted change in Energy=-8.368526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:09 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 -1.021490 0.394168 0.010977 2 17 0 -1.005049 -1.867030 0.013841 3 17 0 -3.312597 0.489370 0.011832 4 17 0 1.271619 0.493110 -0.020660 5 6 0 -1.004348 2.212140 0.721567 6 1 0 -1.944831 2.328622 1.275672 7 1 0 -0.058456 2.330378 1.264769 8 6 0 -1.021011 2.228256 -0.671310 9 1 0 -0.087327 2.359321 -1.230519 10 1 0 -1.973191 2.352404 -1.204657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.261260 0.000000 3 Cl 2.293085 3.298092 0.000000 4 Cl 2.295460 3.279432 4.584333 0.000000 5 C 1.951986 4.140109 2.966424 2.947201 0.000000 6 H 2.488800 4.480950 2.617427 3.923664 1.097775 7 H 2.499667 4.480971 3.943171 2.607102 1.097160 8 C 1.956884 4.152235 2.956650 2.947919 1.393070 9 H 2.505154 4.500299 3.929697 2.606384 2.161765 10 H 2.493630 4.497295 2.597066 3.922705 2.160710 6 7 8 9 10 6 H 0.000000 7 H 1.886407 0.000000 8 C 2.157373 2.164565 0.000000 9 H 3.119657 2.495623 1.096201 0.000000 10 H 2.480605 3.124861 1.098417 1.886053 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.004971 -0.057171 0.002479 2 17 0 -0.023621 2.203903 0.007528 3 17 0 2.296511 -0.140026 -0.012325 4 17 0 -2.287734 -0.168441 -0.013665 5 6 0 0.002449 -1.875833 0.711501 6 1 0 0.947292 -1.987734 1.259095 7 1 0 -0.939077 -1.999646 1.261010 8 6 0 0.009724 -1.890634 -0.681471 9 1 0 -0.927021 -2.026236 -1.234442 10 1 0 0.958910 -2.009179 -1.221390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7399013 1.2993375 0.7852220 Leave Link 202 at Sat Feb 6 19:29:09 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 734.5856608757 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:29:09 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 632 NPtTot= 83366 NUsed= 87933 NTot= 87965 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:10 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 19:29:10 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.73316373184 Leave Link 401 at Sat Feb 6 19:29:11 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87830 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017674. IEnd= 133759 IEndB= 133759 NGot= 33554432 MDV= 23475871 LenX= 23475871 LenY= 23466594 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.46902483470 DIIS: error= 5.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.46902483470 IErMin= 1 ErrMin= 5.74D-03 ErrMax= 5.74D-03 EMaxC= 1.00D-01 BMatC= 5.96D-03 BMatP= 5.96D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.83D-03 MaxDP=2.03D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47446763156 Delta-E= -0.005442796859 Rises=F Damp=F DIIS: error= 5.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47446763156 IErMin= 2 ErrMin= 5.25D-03 ErrMax= 5.25D-03 EMaxC= 1.00D-01 BMatC= 8.89D-04 BMatP= 5.96D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.25D-02 Coeff-Com: 0.155D+00 0.845D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.147D+00 0.853D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=1.50D-02 DE=-5.44D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.46754605883 Delta-E= 0.006921572729 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47446763156 IErMin= 2 ErrMin= 5.25D-03 ErrMax= 2.06D-02 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 8.89D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.857D+00 0.143D+00 Coeff: 0.000D+00 0.857D+00 0.143D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.59D-04 MaxDP=8.90D-03 DE= 6.92D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47442147505 Delta-E= -0.006875416220 Rises=F Damp=F DIIS: error= 6.11D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2953.47446763156 IErMin= 2 ErrMin= 5.25D-03 ErrMax= 6.11D-03 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 8.89D-04 IDIUse=3 WtCom= 1.13D-01 WtEn= 8.87D-01 Coeff-Com: -0.916D-02 0.377D+00-0.136D+00 0.768D+00 Coeff-En: 0.000D+00 0.512D+00 0.000D+00 0.488D+00 Coeff: -0.104D-02 0.497D+00-0.154D-01 0.519D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=3.76D-04 MaxDP=4.52D-03 DE=-6.88D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47503712894 Delta-E= -0.000615653894 Rises=F Damp=F DIIS: error= 2.33D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47503712894 IErMin= 5 ErrMin= 2.33D-03 ErrMax= 2.33D-03 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 8.89D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02 Coeff-Com: -0.274D-02 0.139D-01 0.189D+00-0.239D+00 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.211D+00 0.789D+00 Coeff: -0.268D-02 0.136D-01 0.185D+00-0.228D+00 0.103D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=1.93D-03 DE=-6.16D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47513876505 Delta-E= -0.000101636112 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47513876505 IErMin= 6 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.522D-03-0.573D-01 0.756D-01-0.174D+00 0.410D+00 0.745D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.520D-03-0.571D-01 0.754D-01-0.173D+00 0.409D+00 0.746D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=5.05D-04 DE=-1.02D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47514100458 Delta-E= -0.000002239526 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47514100458 IErMin= 7 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 2.07D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.383D-03-0.963D-02-0.332D-01 0.380D-01-0.108D+00 0.228D+00 Coeff-Com: 0.885D+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: 0.382D-03-0.962D-02-0.332D-01 0.380D-01-0.108D+00 0.227D+00 Coeff: 0.885D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=2.88D-04 DE=-2.24D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47514175857 Delta-E= -0.000000753987 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47514175857 IErMin= 8 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 6.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04 0.670D-02-0.159D-01 0.274D-01-0.860D-01-0.819D-01 Coeff-Com: 0.257D+00 0.893D+00 Coeff: 0.109D-04 0.670D-02-0.159D-01 0.274D-01-0.860D-01-0.819D-01 Coeff: 0.257D+00 0.893D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=9.44D-05 DE=-7.54D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47514185634 Delta-E= -0.000000097776 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47514185634 IErMin= 9 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-04 0.536D-02 0.609D-03 0.165D-02-0.157D-01-0.878D-01 Coeff-Com: -0.197D-01 0.427D+00 0.689D+00 Coeff: -0.587D-04 0.536D-02 0.609D-03 0.165D-02-0.157D-01-0.878D-01 Coeff: -0.197D-01 0.427D+00 0.689D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=4.06D-05 DE=-9.78D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47514187867 Delta-E= -0.000000022329 Rises=F Damp=F DIIS: error= 7.00D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47514187867 IErMin=10 ErrMin= 7.00D-06 ErrMax= 7.00D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 7.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-05-0.656D-03 0.180D-02-0.320D-02 0.124D-01 0.109D-01 Coeff-Com: -0.284D-01-0.167D+00-0.778D-01 0.125D+01 Coeff: -0.749D-05-0.656D-03 0.180D-02-0.320D-02 0.124D-01 0.109D-01 Coeff: -0.284D-01-0.167D+00-0.778D-01 0.125D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=4.01D-05 DE=-2.23D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47514188734 Delta-E= -0.000000008670 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47514188734 IErMin=11 ErrMin= 5.02D-06 ErrMax= 5.02D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.944D-05-0.144D-02-0.290D-03 0.335D-03 0.328D-02 0.256D-01 Coeff-Com: -0.805D-04-0.126D+00-0.186D+00 0.254D+00 0.103D+01 Coeff: 0.944D-05-0.144D-02-0.290D-03 0.335D-03 0.328D-02 0.256D-01 Coeff: -0.805D-04-0.126D+00-0.186D+00 0.254D+00 0.103D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.26D-05 DE=-8.67D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47514189024 Delta-E= -0.000000002896 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47514189024 IErMin=12 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.757D-03-0.552D-03 0.738D-03-0.107D-02 0.119D-01 Coeff-Com: 0.671D-02-0.225D-01-0.740D-01-0.202D+00 0.495D+00 0.786D+00 Coeff: 0.107D-04-0.757D-03-0.552D-03 0.738D-03-0.107D-02 0.119D-01 Coeff: 0.671D-02-0.225D-01-0.740D-01-0.202D+00 0.495D+00 0.786D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=5.73D-07 MaxDP=1.07D-05 DE=-2.90D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47514189069 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.47514189069 IErMin=13 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 7.25D-11 BMatP= 7.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-05 0.621D-05 0.571D-04-0.366D-03-0.342D-03-0.287D-02 Coeff-Com: 0.102D-02 0.264D-01 0.309D-01-0.149D+00-0.150D+00 0.314D+00 Coeff-Com: 0.930D+00 Coeff: 0.442D-05 0.621D-05 0.571D-04-0.366D-03-0.342D-03-0.287D-02 Coeff: 0.102D-02 0.264D-01 0.309D-01-0.149D+00-0.150D+00 0.314D+00 Coeff: 0.930D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=5.64D-06 DE=-4.51D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47514189081 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.47514189081 IErMin=14 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 7.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-05 0.348D-04 0.258D-04-0.125D-03-0.176D-03-0.146D-02 Coeff-Com: 0.105D-03 0.109D-01 0.134D-01-0.555D-01-0.636D-01 0.105D+00 Coeff-Com: 0.353D+00 0.639D+00 Coeff: 0.125D-05 0.348D-04 0.258D-04-0.125D-03-0.176D-03-0.146D-02 Coeff: 0.105D-03 0.109D-01 0.134D-01-0.555D-01-0.636D-01 0.105D+00 Coeff: 0.353D+00 0.639D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=3.20D-07 DE=-1.24D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.47514189079 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2953.47514189081 IErMin=15 ErrMin= 7.29D-08 ErrMax= 7.29D-08 EMaxC= 1.00D-01 BMatC= 2.06D-13 BMatP= 6.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-06 0.199D-04-0.319D-05 0.335D-04-0.283D-04-0.670D-04 Coeff-Com: -0.244D-03-0.619D-03-0.633D-03 0.494D-02 0.493D-02-0.162D-01 Coeff-Com: -0.336D-01 0.357D+00 0.685D+00 Coeff: -0.423D-06 0.199D-04-0.319D-05 0.335D-04-0.283D-04-0.670D-04 Coeff: -0.244D-03-0.619D-03-0.633D-03 0.494D-02 0.493D-02-0.162D-01 Coeff: -0.336D-01 0.357D+00 0.685D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.61D-07 DE= 2.09D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.47514189080 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -2953.47514189081 IErMin=16 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 2.02D-14 BMatP= 2.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-06-0.217D-04-0.474D-06-0.156D-04 0.524D-04 0.221D-03 Coeff-Com: 0.212D-03-0.731D-03-0.916D-03 0.385D-02 0.218D-02-0.166D-02 Coeff-Com: -0.218D-01-0.402D+00-0.579D+00 0.200D+01 Coeff: 0.185D-06-0.217D-04-0.474D-06-0.156D-04 0.524D-04 0.221D-03 Coeff: 0.212D-03-0.731D-03-0.916D-03 0.385D-02 0.218D-02-0.166D-02 Coeff: -0.218D-01-0.402D+00-0.579D+00 0.200D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=3.24D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.47514189081 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -2953.47514189081 IErMin=17 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 5.83D-15 BMatP= 2.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.04D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.06D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.178D-05-0.146D-05-0.127D-05 0.169D-04 0.333D-04-0.121D-04 Coeff-Com: -0.721D-04-0.773D-03 0.191D-03 0.236D-02 0.498D-02-0.295D-01 Coeff-Com: -0.682D-01-0.864D-01 0.118D+01 Coeff: -0.178D-05-0.146D-05-0.127D-05 0.169D-04 0.333D-04-0.121D-04 Coeff: -0.721D-04-0.773D-03 0.191D-03 0.236D-02 0.498D-02-0.295D-01 Coeff: -0.682D-01-0.864D-01 0.118D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=8.09D-08 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47514189 A.U. after 17 cycles Convg = 0.4383D-08 -V/T = 2.0038 KE= 2.942162331252D+03 PE=-8.515118978810D+03 EE= 1.884895844792D+03 Leave Link 502 at Sat Feb 6 19:29:35 2010, MaxMem= 33554432 cpu: 23.7 (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 19:29:35 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:29:35 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:29:40 2010, MaxMem= 33554432 cpu: 4.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.33248488D-02-1.90151993D+00 1.76154644D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001573353 0.014184024 -0.000517235 2 17 -0.000440897 -0.006470281 0.000132349 3 17 -0.001360689 -0.003856336 0.000119970 4 17 0.001627049 -0.004045837 -0.000134167 5 6 -0.001490779 -0.009456002 0.021761292 6 1 0.010095309 0.004924736 -0.004917777 7 1 -0.009950820 0.004694902 -0.005484042 8 6 -0.001390365 -0.009238396 -0.021693918 9 1 -0.009297008 0.004312894 0.005264053 10 1 0.010634847 0.004950296 0.005469473 ------------------------------------------------------------------- Cartesian Forces: Max 0.021761292 RMS 0.008178491 Leave Link 716 at Sat Feb 6 19:29:40 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011315181 RMS 0.004630466 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 = .46305D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.52D-03 DEPred=-8.37D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 3.76D-01 DXNew= 1.4270D+00 1.1292D+00 Trust test= 1.14D+00 RLast= 3.76D-01 DXMaxT set to 1.13D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01096 0.01485 0.01911 0.02407 0.02919 Eigenvalues --- 0.03057 0.05254 0.05329 0.05890 0.08827 Eigenvalues --- 0.09657 0.11146 0.11193 0.11303 0.11373 Eigenvalues --- 0.15969 0.20233 0.24402 0.24895 0.42324 Eigenvalues --- 0.47088 0.47369 0.47691 0.553481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.04579378D-03 EMin= 1.09623222D-02 Quartic linear search produced a step of 0.40117. Iteration 1 RMS(Cart)= 0.05452187 RMS(Int)= 0.00618166 Iteration 2 RMS(Cart)= 0.00465295 RMS(Int)= 0.00420821 Iteration 3 RMS(Cart)= 0.00003086 RMS(Int)= 0.00420801 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00420801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27316 0.00647 0.01564 0.05827 0.07390 4.34707 R2 4.33330 0.00120 0.01275 0.00391 0.01666 4.34996 R3 4.33779 0.00145 0.01431 0.00578 0.02009 4.35788 R4 3.68872 0.00092 -0.06873 0.03464 -0.03356 3.65516 R5 3.69797 0.00046 -0.06879 0.02633 -0.04179 3.65619 R6 2.07449 -0.01061 0.00622 -0.02228 -0.01606 2.05844 R7 2.07333 -0.01079 0.00613 -0.02182 -0.01569 2.05764 R8 2.63252 0.00945 0.04384 -0.00490 0.03730 2.66982 R9 2.07152 -0.01009 0.00629 -0.02105 -0.01477 2.05675 R10 2.07571 -0.01132 0.00604 -0.02318 -0.01714 2.05856 A1 1.61960 -0.00523 -0.00707 -0.02878 -0.03586 1.58373 A2 1.60666 -0.00548 -0.00781 -0.02459 -0.03214 1.57452 A3 2.76738 -0.00153 -0.01294 0.00276 -0.01071 2.75667 A4 2.78664 -0.00106 -0.01259 0.00522 -0.00787 2.77877 A5 1.54076 0.00470 0.00545 0.02092 0.02591 1.56667 A6 1.53225 0.00496 0.00768 0.02460 0.03218 1.56443 A7 1.52688 0.00534 0.00984 0.02749 0.03728 1.56416 A8 1.52533 0.00508 0.00592 0.02644 0.03182 1.55715 A9 1.84944 0.00415 0.02832 0.06924 0.09500 1.94443 A10 1.86311 0.00294 0.02672 0.06245 0.08663 1.94974 A11 2.06833 -0.00194 -0.00841 -0.00110 -0.02542 2.04291 A12 2.08657 0.00055 0.00178 -0.01618 -0.01778 2.06879 A13 2.09913 -0.00008 -0.00205 -0.02134 -0.02636 2.07277 A14 1.86516 0.00281 0.02485 0.06005 0.08252 1.94768 A15 1.84940 0.00395 0.03052 0.06862 0.09693 1.94634 A16 2.09585 0.00034 -0.00345 -0.01750 -0.02432 2.07152 A17 2.09113 0.00002 0.00555 -0.02089 -0.01916 2.07197 A18 2.06819 -0.00181 -0.01053 -0.00026 -0.02645 2.04174 D1 -1.14764 -0.00045 -0.00528 -0.02510 -0.03381 -1.18145 D2 1.07229 0.00142 0.01272 0.05147 0.06740 1.13969 D3 0.48019 -0.00295 -0.01269 -0.05026 -0.06658 0.41362 D4 2.70012 -0.00108 0.00531 0.02631 0.03463 2.73475 D5 -2.70473 0.00082 -0.01072 -0.02763 -0.04107 -2.74580 D6 -0.48481 0.00269 0.00727 0.04894 0.06014 -0.42466 D7 -1.07566 -0.00088 -0.01405 -0.04670 -0.06395 -1.13961 D8 1.14528 0.00096 0.00190 0.02947 0.03445 1.17973 D9 -2.68288 0.00082 -0.01388 -0.03057 -0.04721 -2.73009 D10 -0.46194 0.00266 0.00207 0.04560 0.05119 -0.41075 D11 0.47567 -0.00284 -0.01963 -0.04663 -0.06992 0.40575 D12 2.69660 -0.00100 -0.00369 0.02954 0.02848 2.72509 D13 2.88083 -0.00666 -0.05013 -0.16879 -0.21265 2.66818 D14 -0.00494 0.00012 0.00156 0.00441 0.00596 0.00102 D15 0.00006 0.00010 0.00162 0.00077 0.00236 0.00242 D16 -2.88571 0.00687 0.05331 0.17397 0.22098 -2.66473 Item Value Threshold Converged? Maximum Force 0.011315 0.000450 NO RMS Force 0.004630 0.000300 NO Maximum Displacement 0.159167 0.001800 NO RMS Displacement 0.057725 0.001200 NO Predicted change in Energy=-4.210888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:40 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 -1.019104 0.387840 0.008820 2 17 0 -1.006620 -1.912491 0.012395 3 17 0 -3.320913 0.405143 0.019803 4 17 0 1.286545 0.408886 -0.031023 5 6 0 -1.010149 2.181733 0.732071 6 1 0 -1.936245 2.401489 1.261767 7 1 0 -0.078612 2.402209 1.250955 8 6 0 -1.021120 2.195601 -0.680628 9 1 0 -0.096931 2.424155 -1.208098 10 1 0 -1.953532 2.426176 -1.194549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.300368 0.000000 3 Cl 2.301900 3.275276 0.000000 4 Cl 2.306089 3.263324 4.607740 0.000000 5 C 1.934225 4.156997 3.000538 3.000017 0.000000 6 H 2.542795 4.586454 2.728586 4.003517 1.089277 7 H 2.546587 4.583870 4.002065 2.735043 1.088857 8 C 1.934772 4.166163 2.997565 2.989925 1.412809 9 H 2.545167 4.596046 3.997275 2.713084 2.158006 10 H 2.544811 4.601890 2.725611 3.990156 2.159070 6 7 8 9 10 6 H 0.000000 7 H 1.857664 0.000000 8 C 2.157022 2.159171 0.000000 9 H 3.079582 2.459219 1.088387 0.000000 10 H 2.456501 3.081620 1.089345 1.856651 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.004001 -0.091994 0.001401 2 17 0 -0.021115 2.208224 0.009170 3 17 0 2.305849 -0.096589 -0.013378 4 17 0 -2.301799 -0.125719 -0.012702 5 6 0 0.013021 -1.887137 0.721544 6 1 0 0.946182 -2.102670 1.240467 7 1 0 -0.911423 -2.113641 1.250420 8 6 0 0.008262 -1.898541 -0.691211 9 1 0 -0.920497 -2.131304 -1.208719 10 1 0 0.936122 -2.123083 -1.215928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7219107 1.2866631 0.7773720 Leave Link 202 at Sat Feb 6 19:29:40 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 730.4953650147 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:29:40 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 90 90 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:41 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 19:29:41 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76000162377 Leave Link 401 at Sat Feb 6 19:29:42 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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47443230842 DIIS: error= 6.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47443230842 IErMin= 1 ErrMin= 6.48D-03 ErrMax= 6.48D-03 EMaxC= 1.00D-01 BMatC= 4.91D-03 BMatP= 4.91D-03 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.48D-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=1.45D-03 MaxDP=1.36D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47735085692 Delta-E= -0.002918548507 Rises=F Damp=F DIIS: error= 8.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47735085692 IErMin= 1 ErrMin= 6.48D-03 ErrMax= 8.45D-03 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 4.91D-03 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.45D-02 Coeff-Com: 0.331D+00 0.669D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.303D+00 0.697D+00 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=1.46D-03 MaxDP=1.78D-02 DE=-2.92D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.46706214387 Delta-E= 0.010288713058 Rises=F Damp=F DIIS: error= 2.55D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47735085692 IErMin= 1 ErrMin= 6.48D-03 ErrMax= 2.55D-02 EMaxC= 1.00D-01 BMatC= 2.09D-02 BMatP= 2.13D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.818D+00 0.182D+00 Coeff: 0.000D+00 0.818D+00 0.182D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=7.91D-04 MaxDP=1.10D-02 DE= 1.03D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47743061117 Delta-E= -0.010368467303 Rises=F Damp=F DIIS: error= 7.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47743061117 IErMin= 1 ErrMin= 6.48D-03 ErrMax= 7.95D-03 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 2.13D-03 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.95D-02 Coeff-Com: -0.501D-02 0.469D+00-0.226D-01 0.559D+00 Coeff-En: 0.000D+00 0.489D+00 0.000D+00 0.511D+00 Coeff: -0.461D-02 0.470D+00-0.208D-01 0.555D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=3.84D-04 MaxDP=4.97D-03 DE=-1.04D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47852378896 Delta-E= -0.001093177790 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47852378896 IErMin= 5 ErrMin= 4.92D-04 ErrMax= 4.92D-04 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: -0.346D-02 0.938D-01-0.100D-01 0.181D+00 0.739D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.344D-02 0.933D-01-0.996D-02 0.180D+00 0.740D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=5.39D-05 MaxDP=7.17D-04 DE=-1.09D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47853264096 Delta-E= -0.000008852000 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47853264096 IErMin= 6 ErrMin= 2.98D-04 ErrMax= 2.98D-04 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.08D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: -0.721D-04-0.255D-01-0.123D-01-0.156D-01 0.981D-01 0.955D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.173D+00 0.827D+00 Coeff: -0.718D-04-0.254D-01-0.123D-01-0.156D-01 0.983D-01 0.955D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=4.15D-04 DE=-8.85D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47853501352 Delta-E= -0.000002372565 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47853501352 IErMin= 7 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 3.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-03-0.184D-01-0.409D-02-0.237D-01-0.568D-01 0.315D+00 Coeff-Com: 0.787D+00 Coeff: 0.440D-03-0.184D-01-0.409D-02-0.237D-01-0.568D-01 0.315D+00 Coeff: 0.787D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=8.78D-06 MaxDP=1.43D-04 DE=-2.37D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47853513064 Delta-E= -0.000000117113 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47853513064 IErMin= 8 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 5.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.147D-02 0.221D-02-0.672D-02-0.425D-01-0.793D-01 Coeff-Com: 0.307D+00 0.821D+00 Coeff: 0.147D-03-0.147D-02 0.221D-02-0.672D-02-0.425D-01-0.793D-01 Coeff: 0.307D+00 0.821D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=5.74D-05 DE=-1.17D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47853517774 Delta-E= -0.000000047102 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47853517774 IErMin= 9 ErrMin= 5.29D-06 ErrMax= 5.29D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-05 0.205D-02 0.140D-02 0.158D-03-0.762D-02-0.652D-01 Coeff-Com: 0.986D-02 0.292D+00 0.767D+00 Coeff: -0.712D-05 0.205D-02 0.140D-02 0.158D-03-0.762D-02-0.652D-01 Coeff: 0.986D-02 0.292D+00 0.767D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.90D-05 DE=-4.71D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47853518264 Delta-E= -0.000000004904 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47853518264 IErMin=10 ErrMin= 4.84D-06 ErrMax= 4.84D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.139D-02-0.911D-04 0.182D-02 0.784D-02-0.768D-02 Coeff-Com: -0.765D-01-0.802D-01 0.320D+00 0.834D+00 Coeff: -0.397D-04 0.139D-02-0.911D-04 0.182D-02 0.784D-02-0.768D-02 Coeff: -0.765D-01-0.802D-01 0.320D+00 0.834D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.50D-05 DE=-4.90D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47853518531 Delta-E= -0.000000002670 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47853518531 IErMin=11 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.142D-03-0.267D-03 0.681D-03 0.385D-02 0.752D-02 Coeff-Com: -0.305D-01-0.742D-01-0.125D-02 0.333D+00 0.761D+00 Coeff: -0.132D-04 0.142D-03-0.267D-03 0.681D-03 0.385D-02 0.752D-02 Coeff: -0.305D-01-0.742D-01-0.125D-02 0.333D+00 0.761D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=7.49D-06 DE=-2.67D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47853518591 Delta-E= -0.000000000592 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47853518591 IErMin=12 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.609D-03-0.523D-04-0.527D-03-0.197D-02 0.721D-02 Coeff-Com: 0.221D-01 0.520D-02-0.141D+00-0.230D+00 0.298D+00 0.104D+01 Coeff: 0.125D-04-0.609D-03-0.523D-04-0.527D-03-0.197D-02 0.721D-02 Coeff: 0.221D-01 0.520D-02-0.141D+00-0.230D+00 0.298D+00 0.104D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=7.39D-06 DE=-5.92D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47853518623 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.47853518623 IErMin=13 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 5.01D-12 BMatP= 6.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-05-0.652D-04 0.564D-04-0.184D-03-0.598D-03-0.106D-02 Coeff-Com: 0.657D-02 0.121D-01-0.112D-01-0.936D-01-0.156D+00 0.143D+00 Coeff-Com: 0.110D+01 Coeff: 0.291D-05-0.652D-04 0.564D-04-0.184D-03-0.598D-03-0.106D-02 Coeff: 0.657D-02 0.121D-01-0.112D-01-0.936D-01-0.156D+00 0.143D+00 Coeff: 0.110D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=3.44D-06 DE=-3.26D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47853518627 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.47853518627 IErMin=14 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 5.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-06 0.548D-04 0.410D-04-0.263D-04-0.708D-04-0.185D-02 Coeff-Com: 0.483D-03 0.663D-02 0.149D-01-0.224D-01-0.139D+00-0.655D-01 Coeff-Com: 0.679D+00 0.528D+00 Coeff: -0.183D-06 0.548D-04 0.410D-04-0.263D-04-0.708D-04-0.185D-02 Coeff: 0.483D-03 0.663D-02 0.149D-01-0.224D-01-0.139D+00-0.655D-01 Coeff: 0.679D+00 0.528D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=5.67D-07 DE=-3.41D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.47853518627 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.47853518627 IErMin=15 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-06 0.908D-05-0.397D-05 0.192D-04-0.941D-05-0.125D-03 Coeff-Com: -0.380D-03 0.148D-03 0.251D-02 0.502D-02-0.900D-03-0.208D-01 Coeff-Com: -0.115D-01 0.302D-01 0.996D+00 Coeff: -0.108D-06 0.908D-05-0.397D-05 0.192D-04-0.941D-05-0.125D-03 Coeff: -0.380D-03 0.148D-03 0.251D-02 0.502D-02-0.900D-03-0.208D-01 Coeff: -0.115D-01 0.302D-01 0.996D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=1.09D-07 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47853519 A.U. after 15 cycles Convg = 0.6609D-08 -V/T = 2.0039 KE= 2.942061228429D+03 PE=-8.506665462020D+03 EE= 1.880630333390D+03 Leave Link 502 at Sat Feb 6 19:30:03 2010, MaxMem= 33554432 cpu: 20.7 (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 19:30:03 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:30:04 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 19:30:09 2010, MaxMem= 33554432 cpu: 5.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.84796206D-02-2.02610317D+00 1.49285788D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001037275 0.007811085 0.000105602 2 17 -0.000339051 -0.001199666 0.000078340 3 17 0.002997923 0.000668288 -0.000067775 4 17 -0.003244741 0.000788920 0.000142048 5 6 -0.000596748 0.000628115 0.004824315 6 1 0.004127496 -0.002386414 -0.001786027 7 1 -0.003817851 -0.002532839 -0.001864871 8 6 -0.000567618 0.001075951 -0.005210777 9 1 -0.003643430 -0.002409905 0.001737984 10 1 0.004046747 -0.002443536 0.002041162 ------------------------------------------------------------------- Cartesian Forces: Max 0.007811085 RMS 0.002804360 Leave Link 716 at Sat Feb 6 19:30:09 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 0.004944448 RMS 0.001996935 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 = .19969D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.39D-03 DEPred=-4.21D-03 R= 8.06D-01 SS= 1.41D+00 RLast= 4.25D-01 DXNew= 1.8990D+00 1.2750D+00 Trust test= 8.06D-01 RLast= 4.25D-01 DXMaxT set to 1.27D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01123 0.01526 0.02000 0.02582 0.03144 Eigenvalues --- 0.03184 0.04466 0.05261 0.06712 0.08843 Eigenvalues --- 0.09473 0.10975 0.11303 0.11372 0.11891 Eigenvalues --- 0.15967 0.20625 0.24389 0.24967 0.40640 Eigenvalues --- 0.47089 0.47369 0.47691 0.517971000.00000 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=-8.94154054D-04 EMin= 1.12278359D-02 Quartic linear search produced a step of -0.08932. Iteration 1 RMS(Cart)= 0.01762417 RMS(Int)= 0.00030376 Iteration 2 RMS(Cart)= 0.00004816 RMS(Int)= 0.00029848 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34707 0.00120 -0.00660 0.02568 0.01908 4.36615 R2 4.34996 -0.00299 -0.00149 -0.02176 -0.02325 4.32671 R3 4.35788 -0.00324 -0.00179 -0.02309 -0.02488 4.33300 R4 3.65516 -0.00457 0.00300 -0.06411 -0.06113 3.59402 R5 3.65619 -0.00411 0.00373 -0.05757 -0.05385 3.60234 R6 2.05844 -0.00486 0.00143 -0.01086 -0.00943 2.04901 R7 2.05764 -0.00467 0.00140 -0.01009 -0.00869 2.04895 R8 2.66982 0.00289 -0.00333 0.01013 0.00685 2.67667 R9 2.05675 -0.00444 0.00132 -0.00981 -0.00849 2.04826 R10 2.05856 -0.00494 0.00153 -0.01096 -0.00943 2.04913 A1 1.58373 0.00091 0.00320 -0.00611 -0.00294 1.58079 A2 1.57452 0.00110 0.00287 -0.00057 0.00233 1.57685 A3 2.75667 -0.00104 0.00096 -0.00878 -0.00796 2.74871 A4 2.77877 -0.00074 0.00070 -0.00709 -0.00653 2.77224 A5 1.56667 -0.00086 -0.00231 0.00236 0.00006 1.56673 A6 1.56443 -0.00090 -0.00287 0.00137 -0.00153 1.56290 A7 1.56416 -0.00101 -0.00333 0.00318 -0.00015 1.56402 A8 1.55715 -0.00097 -0.00284 0.00559 0.00282 1.55997 A9 1.94443 -0.00030 -0.00848 0.00696 -0.00128 1.94315 A10 1.94974 -0.00065 -0.00774 0.00251 -0.00500 1.94474 A11 2.04291 0.00015 0.00227 -0.00422 -0.00083 2.04208 A12 2.06879 0.00038 0.00159 0.00270 0.00456 2.07334 A13 2.07277 0.00033 0.00235 -0.00021 0.00237 2.07514 A14 1.94768 -0.00051 -0.00737 0.00380 -0.00334 1.94434 A15 1.94634 -0.00024 -0.00866 0.00773 -0.00073 1.94560 A16 2.07152 0.00037 0.00217 0.00182 0.00424 2.07577 A17 2.07197 0.00035 0.00171 -0.00042 0.00157 2.07354 A18 2.04174 0.00018 0.00236 -0.00263 0.00085 2.04259 D1 -1.18145 0.00046 0.00302 0.01115 0.01439 -1.16706 D2 1.13969 -0.00019 -0.00602 0.01382 0.00757 1.14725 D3 0.41362 0.00071 0.00595 0.00023 0.00642 0.42003 D4 2.73475 0.00006 -0.00309 0.00290 -0.00040 2.73435 D5 -2.74580 -0.00001 0.00367 0.00462 0.00848 -2.73732 D6 -0.42466 -0.00066 -0.00537 0.00729 0.00166 -0.42300 D7 -1.13961 0.00011 0.00571 -0.01369 -0.00775 -1.14736 D8 1.17973 -0.00033 -0.00308 -0.00693 -0.01022 1.16951 D9 -2.73009 -0.00004 0.00422 0.00024 0.00465 -2.72544 D10 -0.41075 -0.00047 -0.00457 0.00700 0.00218 -0.40857 D11 0.40575 0.00073 0.00624 0.00001 0.00650 0.41225 D12 2.72509 0.00030 -0.00254 0.00677 0.00402 2.72911 D13 2.66818 0.00198 0.01899 -0.00389 0.01472 2.68290 D14 0.00102 -0.00008 -0.00053 -0.00039 -0.00091 0.00011 D15 0.00242 0.00000 -0.00021 0.00117 0.00096 0.00338 D16 -2.66473 -0.00206 -0.01974 0.00466 -0.01468 -2.67941 Item Value Threshold Converged? Maximum Force 0.004944 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.046302 0.001800 NO RMS Displacement 0.017641 0.001200 NO Predicted change in Energy=-4.844293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:09 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 -1.016986 0.412342 0.008659 2 17 0 -1.009720 -1.898106 0.014386 3 17 0 -3.306514 0.428044 0.017594 4 17 0 1.275605 0.433355 -0.024243 5 6 0 -1.009827 2.171138 0.732338 6 1 0 -1.930115 2.382078 1.265493 7 1 0 -0.081160 2.382417 1.250564 8 6 0 -1.022563 2.188338 -0.683934 9 1 0 -0.103224 2.409076 -1.213950 10 1 0 -1.952178 2.412059 -1.195392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.310466 0.000000 3 Cl 2.289598 3.268982 0.000000 4 Cl 2.292924 3.264952 4.582313 0.000000 5 C 1.901874 4.132094 2.970522 2.969092 0.000000 6 H 2.508644 4.553282 2.696289 3.967062 1.084288 7 H 2.509840 4.551180 3.967706 2.695327 1.084260 8 C 1.906274 4.145701 2.967694 2.965929 1.416434 9 H 2.513301 4.569722 3.962607 2.687014 2.160227 10 H 2.514595 4.574856 2.691073 3.963009 2.159215 6 7 8 9 10 6 H 0.000000 7 H 1.849015 0.000000 8 C 2.159040 2.160136 0.000000 9 H 3.079918 2.464757 1.083894 0.000000 10 H 2.461166 3.079657 1.084354 1.849050 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.002081 -0.100087 0.000455 2 17 0 -0.007762 2.210347 0.007836 3 17 0 2.291610 -0.113176 -0.011542 4 17 0 -2.290690 -0.123701 -0.011511 5 6 0 0.003537 -1.859379 0.722960 6 1 0 0.928898 -2.069627 1.247539 7 1 0 -0.920115 -2.072072 1.249505 8 6 0 0.003349 -1.875606 -0.693380 9 1 0 -0.920544 -2.097037 -1.215125 10 1 0 0.928505 -2.097917 -1.213465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7351099 1.3000300 0.7851442 Leave Link 202 at Sat Feb 6 19:30:09 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 734.4020531808 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 19:30:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:10 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 19:30:10 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76082207076 Leave Link 401 at Sat Feb 6 19:30:12 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47836706565 DIIS: error= 2.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47836706565 IErMin= 1 ErrMin= 2.23D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 8.94D-04 BMatP= 8.94D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.12D-04 MaxDP=1.63D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47841662448 Delta-E= -0.000049558834 Rises=F Damp=F DIIS: error= 4.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47841662448 IErMin= 1 ErrMin= 2.23D-03 ErrMax= 4.72D-03 EMaxC= 1.00D-01 BMatC= 7.95D-04 BMatP= 8.94D-04 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.72D-02 Coeff-Com: 0.475D+00 0.525D+00 Coeff-En: 0.453D+00 0.547D+00 Coeff: 0.474D+00 0.526D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=6.76D-04 MaxDP=9.40D-03 DE=-4.96D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47672844867 Delta-E= 0.001688175811 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47841662448 IErMin= 1 ErrMin= 2.23D-03 ErrMax= 1.11D-02 EMaxC= 1.00D-01 BMatC= 3.98D-03 BMatP= 7.95D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.726D+00 0.274D+00 Coeff: 0.000D+00 0.726D+00 0.274D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.93D-04 MaxDP=4.94D-03 DE= 1.69D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47873704872 Delta-E= -0.002008600051 Rises=F Damp=F DIIS: error= 2.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47873704872 IErMin= 1 ErrMin= 2.23D-03 ErrMax= 2.26D-03 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 7.95D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 Coeff-Com: -0.584D-02 0.446D+00 0.980D-01 0.462D+00 Coeff-En: 0.000D+00 0.310D+00 0.000D+00 0.690D+00 Coeff: -0.571D-02 0.443D+00 0.958D-01 0.467D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=3.04D-03 DE=-2.01D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47887469860 Delta-E= -0.000137649874 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47887469860 IErMin= 5 ErrMin= 5.62D-05 ErrMax= 5.62D-05 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 2.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.493D-01 0.642D-02 0.838D-01 0.862D+00 Coeff: -0.133D-02 0.493D-01 0.642D-02 0.838D-01 0.862D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.25D-04 DE=-1.38D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47887524708 Delta-E= -0.000000548484 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47887524708 IErMin= 6 ErrMin= 3.80D-05 ErrMax= 3.80D-05 EMaxC= 1.00D-01 BMatC= 8.17D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.394D-01-0.121D-01-0.237D-01 0.420D+00 0.655D+00 Coeff: 0.105D-03-0.394D-01-0.121D-01-0.237D-01 0.420D+00 0.655D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=7.77D-06 MaxDP=1.19D-04 DE=-5.48D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47887548462 Delta-E= -0.000000237545 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47887548462 IErMin= 7 ErrMin= 2.64D-05 ErrMax= 2.64D-05 EMaxC= 1.00D-01 BMatC= 8.68D-09 BMatP= 8.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.127D-01-0.248D-02-0.177D-01-0.157D+00 0.233D-01 Coeff-Com: 0.117D+01 Coeff: 0.289D-03-0.127D-01-0.248D-02-0.177D-01-0.157D+00 0.233D-01 Coeff: 0.117D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=1.39D-04 DE=-2.38D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47887558858 Delta-E= -0.000000103960 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47887558858 IErMin= 8 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 9.65D-09 BMatP= 8.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-04 0.609D-02 0.383D-02-0.506D-03-0.154D+00-0.162D+00 Coeff-Com: 0.336D+00 0.970D+00 Coeff: 0.598D-04 0.609D-02 0.383D-02-0.506D-03-0.154D+00-0.162D+00 Coeff: 0.336D+00 0.970D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=8.27D-05 DE=-1.04D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47887562074 Delta-E= -0.000000032151 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47887562074 IErMin= 9 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 5.27D-10 BMatP= 8.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-04 0.441D-02 0.173D-02 0.322D-02-0.102D-01-0.424D-01 Coeff-Com: -0.154D+00 0.274D+00 0.924D+00 Coeff: -0.417D-04 0.441D-02 0.173D-02 0.322D-02-0.102D-01-0.424D-01 Coeff: -0.154D+00 0.274D+00 0.924D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=3.33D-05 DE=-3.22D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47887562457 Delta-E= -0.000000003837 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47887562457 IErMin= 9 ErrMin= 4.95D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 5.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04 0.718D-03-0.400D-03 0.165D-02 0.253D-01 0.159D-01 Coeff-Com: -0.142D+00-0.728D-01 0.428D+00 0.744D+00 Coeff: -0.333D-04 0.718D-03-0.400D-03 0.165D-02 0.253D-01 0.159D-01 Coeff: -0.142D+00-0.728D-01 0.428D+00 0.744D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=1.23D-05 DE=-3.84D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47887562581 Delta-E= -0.000000001237 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47887562581 IErMin=11 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 8.37D-11 BMatP= 5.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-05-0.747D-03-0.682D-03 0.137D-04 0.145D-01 0.175D-01 Coeff-Com: -0.406D-01-0.904D-01 0.350D-01 0.366D+00 0.699D+00 Coeff: -0.753D-05-0.747D-03-0.682D-03 0.137D-04 0.145D-01 0.175D-01 Coeff: -0.406D-01-0.904D-01 0.350D-01 0.366D+00 0.699D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=3.93D-06 DE=-1.24D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47887562596 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47887562596 IErMin=12 ErrMin= 6.09D-07 ErrMax= 6.09D-07 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 8.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-05-0.544D-03-0.893D-04-0.499D-03 0.214D-03 0.328D-02 Coeff-Com: 0.174D-01-0.154D-01-0.814D-01-0.746D-01 0.174D+00 0.977D+00 Coeff: 0.617D-05-0.544D-03-0.893D-04-0.499D-03 0.214D-03 0.328D-02 Coeff: 0.174D-01-0.154D-01-0.814D-01-0.746D-01 0.174D+00 0.977D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.67D-06 DE=-1.49D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47887562598 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.47887562598 IErMin=13 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-06 0.244D-04 0.234D-04-0.173D-04-0.991D-03-0.113D-02 Coeff-Com: 0.387D-02 0.529D-02-0.895D-02-0.298D-01-0.313D-01 0.872D-01 Coeff-Com: 0.976D+00 Coeff: 0.771D-06 0.244D-04 0.234D-04-0.173D-04-0.991D-03-0.113D-02 Coeff: 0.387D-02 0.529D-02-0.895D-02-0.298D-01-0.313D-01 0.872D-01 Coeff: 0.976D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=2.67D-07 DE=-2.50D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47887562600 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.47887562600 IErMin=14 ErrMin= 3.25D-08 ErrMax= 3.25D-08 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-06 0.677D-04 0.203D-04 0.423D-04-0.613D-03-0.968D-03 Coeff-Com: 0.501D-03 0.456D-02 0.305D-02-0.944D-02-0.341D-01-0.461D-01 Coeff-Com: 0.581D+00 0.502D+00 Coeff: -0.132D-06 0.677D-04 0.203D-04 0.423D-04-0.613D-03-0.968D-03 Coeff: 0.501D-03 0.456D-02 0.305D-02-0.944D-02-0.341D-01-0.461D-01 Coeff: 0.581D+00 0.502D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=1.27D-07 DE=-1.32D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47887563 A.U. after 14 cycles Convg = 0.6439D-08 -V/T = 2.0039 KE= 2.942141896405D+03 PE=-8.514490802583D+03 EE= 1.884467977370D+03 Leave Link 502 at Sat Feb 6 19:30:31 2010, MaxMem= 33554432 cpu: 19.3 (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 19:30:31 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:30:31 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 19:30:37 2010, MaxMem= 33554432 cpu: 5.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.02538082D-03-2.01301249D+00 1.37698045D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000586455 -0.005656659 -0.000473748 2 17 -0.000127132 -0.000860436 0.000084870 3 17 0.000123292 -0.000011148 -0.000035407 4 17 -0.000430850 -0.000004198 -0.000025355 5 6 -0.000022395 0.004265391 0.004122650 6 1 0.001403768 -0.000290373 -0.000777908 7 1 -0.001395756 -0.000406234 -0.000828755 8 6 -0.000404127 0.003854665 -0.003676619 9 1 -0.001209199 -0.000349250 0.000816037 10 1 0.001475943 -0.000541756 0.000794235 ------------------------------------------------------------------- Cartesian Forces: Max 0.005656659 RMS 0.001898026 Leave Link 716 at Sat Feb 6 19:30:37 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 0.003806780 RMS 0.000924896 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 = .92490D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -3.40D-04 DEPred=-4.84D-04 R= 7.03D-01 SS= 1.41D+00 RLast= 9.91D-02 DXNew= 2.1442D+00 2.9720D-01 Trust test= 7.03D-01 RLast= 9.91D-02 DXMaxT set to 1.27D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01139 0.01555 0.02072 0.03130 0.03147 Eigenvalues --- 0.03182 0.04501 0.05266 0.08304 0.09222 Eigenvalues --- 0.09621 0.10410 0.11304 0.11380 0.13547 Eigenvalues --- 0.15959 0.20588 0.24366 0.24978 0.34763 Eigenvalues --- 0.47087 0.47360 0.47690 0.484541000.00000 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=-2.35397125D-04 EMin= 1.13873143D-02 Quartic linear search produced a step of -0.23071. Iteration 1 RMS(Cart)= 0.00755016 RMS(Int)= 0.00002839 Iteration 2 RMS(Cart)= 0.00002075 RMS(Int)= 0.00002122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36615 0.00086 -0.00440 0.01223 0.00783 4.37397 R2 4.32671 -0.00012 0.00536 -0.01350 -0.00814 4.31858 R3 4.33300 -0.00043 0.00574 -0.01652 -0.01078 4.32221 R4 3.59402 0.00381 0.01410 0.02277 0.03689 3.63091 R5 3.60234 0.00315 0.01242 0.01747 0.02989 3.63223 R6 2.04901 -0.00163 0.00218 -0.00879 -0.00662 2.04239 R7 2.04895 -0.00167 0.00200 -0.00853 -0.00653 2.04243 R8 2.67667 0.00109 -0.00158 0.00852 0.00693 2.68360 R9 2.04826 -0.00150 0.00196 -0.00814 -0.00618 2.04208 R10 2.04913 -0.00175 0.00218 -0.00900 -0.00683 2.04230 A1 1.58079 -0.00003 0.00068 -0.00170 -0.00100 1.57979 A2 1.57685 0.00002 -0.00054 0.00293 0.00237 1.57923 A3 2.74871 0.00006 0.00184 0.00020 0.00204 2.75074 A4 2.77224 0.00039 0.00151 0.00179 0.00330 2.77554 A5 1.56673 0.00004 -0.00001 -0.00061 -0.00062 1.56611 A6 1.56290 -0.00001 0.00035 -0.00251 -0.00214 1.56076 A7 1.56402 0.00000 0.00003 0.00025 0.00028 1.56429 A8 1.55997 -0.00001 -0.00065 0.00063 -0.00004 1.55993 A9 1.94315 0.00002 0.00030 -0.00570 -0.00542 1.93774 A10 1.94474 -0.00004 0.00115 -0.00794 -0.00680 1.93794 A11 2.04208 0.00001 0.00019 0.00133 0.00147 2.04354 A12 2.07334 0.00000 -0.00105 0.00384 0.00278 2.07613 A13 2.07514 0.00000 -0.00055 0.00265 0.00209 2.07723 A14 1.94434 -0.00019 0.00077 -0.00722 -0.00648 1.93785 A15 1.94560 -0.00018 0.00017 -0.00824 -0.00810 1.93750 A16 2.07577 -0.00013 -0.00098 0.00275 0.00179 2.07756 A17 2.07354 -0.00005 -0.00036 0.00201 0.00166 2.07520 A18 2.04259 0.00015 -0.00020 0.00217 0.00190 2.04449 D1 -1.16706 0.00003 -0.00332 0.01442 0.01109 -1.15598 D2 1.14725 0.00002 -0.00175 0.00412 0.00238 1.14964 D3 0.42003 0.00005 -0.00148 0.00853 0.00703 0.42707 D4 2.73435 0.00004 0.00009 -0.00177 -0.00167 2.73268 D5 -2.73732 -0.00002 -0.00196 0.00617 0.00420 -2.73312 D6 -0.42300 -0.00002 -0.00038 -0.00413 -0.00450 -0.42751 D7 -1.14736 -0.00001 0.00179 -0.00371 -0.00195 -1.14931 D8 1.16951 -0.00013 0.00236 -0.01455 -0.01218 1.15733 D9 -2.72544 0.00009 -0.00107 0.00747 0.00638 -2.71906 D10 -0.40857 -0.00003 -0.00050 -0.00338 -0.00385 -0.41242 D11 0.41225 0.00001 -0.00150 0.00597 0.00445 0.41670 D12 2.72911 -0.00012 -0.00093 -0.00487 -0.00577 2.72334 D13 2.68290 -0.00005 -0.00340 0.01615 0.01277 2.69567 D14 0.00011 -0.00001 0.00021 -0.00077 -0.00056 -0.00045 D15 0.00338 -0.00009 -0.00022 -0.00253 -0.00275 0.00063 D16 -2.67941 -0.00004 0.00339 -0.01944 -0.01608 -2.69549 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.022625 0.001800 NO RMS Displacement 0.007552 0.001200 NO Predicted change in Energy=-1.547597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:37 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 -1.015526 0.404518 0.008287 2 17 0 -1.012020 -1.910078 0.014567 3 17 0 -3.300750 0.421634 0.013180 4 17 0 1.271318 0.427170 -0.026289 5 6 0 -1.009653 2.183000 0.735416 6 1 0 -1.927048 2.386662 1.269277 7 1 0 -0.083207 2.387394 1.253164 8 6 0 -1.022876 2.197383 -0.684550 9 1 0 -0.106386 2.411740 -1.215440 10 1 0 -1.950534 2.411317 -1.196101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314608 0.000000 3 Cl 2.285293 3.267288 0.000000 4 Cl 2.287218 3.267726 4.572242 0.000000 5 C 1.921393 4.156071 2.978786 2.977577 0.000000 6 H 2.519893 4.568758 2.706691 3.968330 1.080786 7 H 2.520066 4.567832 3.969176 2.704480 1.080806 8 C 1.922092 4.166548 2.971333 2.971580 1.420100 9 H 2.520512 4.583798 3.959040 2.692706 2.161956 10 H 2.520324 4.584865 2.691521 3.960509 2.160589 6 7 8 9 10 6 H 0.000000 7 H 1.843911 0.000000 8 C 2.161201 2.161901 0.000000 9 H 3.080463 2.468832 1.080624 0.000000 10 H 2.465612 3.079997 1.080741 1.844250 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000628 -0.097528 0.001100 2 17 0 0.000814 2.217064 0.009706 3 17 0 2.285780 -0.118221 -0.013677 4 17 0 -2.286462 -0.116571 -0.013830 5 6 0 -0.001788 -1.876729 0.726489 6 1 0 0.919841 -2.082362 1.252237 7 1 0 -0.924069 -2.080195 1.251982 8 6 0 -0.000798 -1.889705 -0.693552 9 1 0 -0.922156 -2.102095 -1.216753 10 1 0 0.922089 -2.104575 -1.213274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7195860 1.3052011 0.7840389 Leave Link 202 at Sat Feb 6 19:30:37 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.4521030332 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 19:30:37 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:37 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 19:30:37 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.75986611543 Leave Link 401 at Sat Feb 6 19:30:39 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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47882733040 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47882733040 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.135 Goal= None Shift= 0.000 GapD= 0.135 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.73D-04 MaxDP=9.28D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47893809910 Delta-E= -0.000110768703 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47893809910 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 5.77D-05 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.227D+00 0.773D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.224D+00 0.776D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=4.00D-03 DE=-1.11D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47855575307 Delta-E= 0.000382346026 Rises=F Damp=F DIIS: error= 4.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47893809910 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 4.87D-03 EMaxC= 1.00D-01 BMatC= 7.74D-04 BMatP= 5.77D-05 IDIUse=3 WtCom= 1.25D-01 WtEn= 8.75D-01 Coeff-Com: 0.206D-01 0.775D+00 0.204D+00 Coeff-En: 0.000D+00 0.836D+00 0.164D+00 Coeff: 0.259D-02 0.828D+00 0.169D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=2.10D-03 DE= 3.82D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47894839878 Delta-E= -0.000392645709 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47894839878 IErMin= 4 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 4.53D-05 BMatP= 5.77D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.790D-02 0.473D+00 0.496D-03 0.534D+00 Coeff-En: 0.000D+00 0.449D+00 0.000D+00 0.551D+00 Coeff: -0.782D-02 0.473D+00 0.491D-03 0.534D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.90D-05 MaxDP=1.37D-03 DE=-3.93D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47897777409 Delta-E= -0.000029375306 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47897777409 IErMin= 5 ErrMin= 6.02D-05 ErrMax= 6.02D-05 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 4.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-02 0.467D-01-0.227D-01 0.113D+00 0.865D+00 Coeff: -0.183D-02 0.467D-01-0.227D-01 0.113D+00 0.865D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=9.15D-06 MaxDP=1.28D-04 DE=-2.94D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47897801505 Delta-E= -0.000000240959 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47897801505 IErMin= 6 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.589D-01-0.122D-01-0.308D-01 0.472D+00 0.630D+00 Coeff: 0.315D-03-0.589D-01-0.122D-01-0.308D-01 0.472D+00 0.630D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=7.89D-05 DE=-2.41D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47897810761 Delta-E= -0.000000092567 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47897810761 IErMin= 7 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03 0.215D-03 0.117D-01-0.207D-01-0.272D+00-0.110D+00 Coeff-Com: 0.139D+01 Coeff: 0.338D-03 0.215D-03 0.117D-01-0.207D-01-0.272D+00-0.110D+00 Coeff: 0.139D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=1.05D-04 DE=-9.26D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47897815642 Delta-E= -0.000000048805 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47897815642 IErMin= 8 ErrMin= 6.92D-06 ErrMax= 6.92D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04 0.121D-01 0.424D-02 0.120D-02-0.165D+00-0.154D+00 Coeff-Com: 0.382D+00 0.919D+00 Coeff: 0.212D-04 0.121D-01 0.424D-02 0.120D-02-0.165D+00-0.154D+00 Coeff: 0.382D+00 0.919D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=4.42D-05 DE=-4.88D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47897816484 Delta-E= -0.000000008423 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47897816484 IErMin= 9 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 5.08D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-04 0.632D-02-0.135D-02 0.610D-02-0.114D-01-0.519D-01 Coeff-Com: -0.195D+00 0.523D+00 0.724D+00 Coeff: -0.948D-04 0.632D-02-0.135D-02 0.610D-02-0.114D-01-0.519D-01 Coeff: -0.195D+00 0.523D+00 0.724D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.04D-05 DE=-8.42D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47897816656 Delta-E= -0.000000001713 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47897816656 IErMin=10 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 7.83D-11 BMatP= 5.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-04-0.525D-04-0.971D-03 0.134D-02 0.256D-01 0.118D-01 Coeff-Com: -0.141D+00 0.157D-01 0.278D+00 0.810D+00 Coeff: -0.386D-04-0.525D-04-0.971D-03 0.134D-02 0.256D-01 0.118D-01 Coeff: -0.141D+00 0.157D-01 0.278D+00 0.810D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=6.46D-06 DE=-1.71D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47897816679 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47897816679 IErMin=11 ErrMin= 2.95D-07 ErrMax= 2.95D-07 EMaxC= 1.00D-01 BMatC= 5.87D-12 BMatP= 7.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04-0.150D-02-0.103D-03-0.939D-03 0.112D-01 0.165D-01 Coeff-Com: -0.994D-02-0.997D-01-0.525D-01 0.234D+00 0.903D+00 Coeff: 0.115D-04-0.150D-02-0.103D-03-0.939D-03 0.112D-01 0.165D-01 Coeff: -0.994D-02-0.997D-01-0.525D-01 0.234D+00 0.903D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=2.24D-06 DE=-2.33D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47897816682 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47897816682 IErMin=11 ErrMin= 2.95D-07 ErrMax= 4.94D-07 EMaxC= 1.00D-01 BMatC= 8.83D-12 BMatP= 5.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.791D-05-0.300D-03 0.460D-05-0.262D-03-0.221D-02 0.146D-02 Coeff-Com: 0.198D-01-0.212D-01-0.486D-01-0.690D-01 0.188D+00 0.933D+00 Coeff: 0.791D-05-0.300D-03 0.460D-05-0.262D-03-0.221D-02 0.146D-02 Coeff: 0.198D-01-0.212D-01-0.486D-01-0.690D-01 0.188D+00 0.933D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=7.52D-07 DE=-3.37D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47897816682 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 9.35D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2953.47897816682 IErMin=13 ErrMin= 9.35D-08 ErrMax= 9.35D-08 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 5.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-06 0.804D-04 0.232D-04 0.290D-04-0.143D-02-0.150D-02 Coeff-Com: 0.429D-02 0.657D-02-0.284D-02-0.386D-01-0.522D-01 0.196D+00 Coeff-Com: 0.890D+00 Coeff: 0.648D-06 0.804D-04 0.232D-04 0.290D-04-0.143D-02-0.150D-02 Coeff: 0.429D-02 0.657D-02-0.284D-02-0.386D-01-0.522D-01 0.196D+00 Coeff: 0.890D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.31D-07 DE= 6.82D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47897816681 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -2953.47897816682 IErMin=14 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 3.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-06 0.714D-04 0.137D-04 0.384D-04-0.619D-03-0.993D-03 Coeff-Com: 0.651D-03 0.573D-02 0.307D-02-0.166D-01-0.463D-01 0.345D-01 Coeff-Com: 0.504D+00 0.516D+00 Coeff: -0.278D-06 0.714D-04 0.137D-04 0.384D-04-0.619D-03-0.993D-03 Coeff: 0.651D-03 0.573D-02 0.307D-02-0.166D-01-0.463D-01 0.345D-01 Coeff: 0.504D+00 0.516D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=5.44D-08 DE= 4.55D-13 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47897817 A.U. after 14 cycles Convg = 0.2826D-08 -V/T = 2.0039 KE= 2.942131612515D+03 PE=-8.512631903728D+03 EE= 1.883569210013D+03 Leave Link 502 at Sat Feb 6 19:30:59 2010, MaxMem= 33554432 cpu: 19.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:30:59 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:30:59 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:31:04 2010, MaxMem= 33554432 cpu: 4.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.53267908D-03-2.02746233D+00 1.56970082D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000301310 0.000751391 0.000109958 2 17 -0.000005655 0.000197970 0.000073196 3 17 -0.000504370 0.000152072 0.000021445 4 17 0.000268862 0.000109818 -0.000016986 5 6 -0.000002628 -0.001152853 -0.003128919 6 1 -0.000814833 0.000161213 0.000099698 7 1 0.000790241 0.000144747 0.000027822 8 6 -0.000142428 -0.000797337 0.002935414 9 1 0.000829654 0.000238943 -0.000015052 10 1 -0.000720153 0.000194035 -0.000106576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128919 RMS 0.000896771 Leave Link 716 at Sat Feb 6 19:31:04 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002598440 RMS 0.000505569 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 = .50557D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-04 DEPred=-1.55D-04 R= 6.63D-01 SS= 1.41D+00 RLast= 6.21D-02 DXNew= 2.1442D+00 1.8638D-01 Trust test= 6.63D-01 RLast= 6.21D-02 DXMaxT set to 1.27D+00 Eigenvalues --- 0.01116 0.01547 0.02046 0.03131 0.03136 Eigenvalues --- 0.03300 0.04569 0.05282 0.08302 0.09516 Eigenvalues --- 0.09664 0.11040 0.11315 0.11578 0.13944 Eigenvalues --- 0.15956 0.21476 0.24373 0.24927 0.41143 Eigenvalues --- 0.47087 0.47174 0.47400 0.477041000.00000 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: 7 6 RFO step: Lambda=-1.97212210D-05. DIIS coeffs: 0.75922 0.24078 Iteration 1 RMS(Cart)= 0.00270219 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37397 -0.00020 -0.00188 -0.00101 -0.00290 4.37108 R2 4.31858 0.00051 0.00196 0.00305 0.00501 4.32359 R3 4.32221 0.00027 0.00260 0.00111 0.00370 4.32592 R4 3.63091 -0.00093 -0.00888 0.00147 -0.00742 3.62349 R5 3.63223 -0.00042 -0.00720 0.00552 -0.00168 3.63055 R6 2.04239 0.00077 0.00159 0.00063 0.00222 2.04461 R7 2.04243 0.00072 0.00157 0.00049 0.00206 2.04449 R8 2.68360 -0.00260 -0.00167 -0.00386 -0.00552 2.67808 R9 2.04208 0.00076 0.00149 0.00064 0.00212 2.04421 R10 2.04230 0.00071 0.00164 0.00048 0.00212 2.04443 A1 1.57979 0.00019 0.00024 0.00095 0.00118 1.58098 A2 1.57923 0.00015 -0.00057 0.00123 0.00066 1.57988 A3 2.75074 0.00016 -0.00049 0.00045 -0.00003 2.75071 A4 2.77554 0.00046 -0.00079 0.00146 0.00067 2.77621 A5 1.56611 -0.00018 0.00015 -0.00129 -0.00114 1.56497 A6 1.56076 -0.00017 0.00052 -0.00107 -0.00056 1.56020 A7 1.56429 -0.00014 -0.00007 -0.00045 -0.00052 1.56378 A8 1.55993 -0.00014 0.00001 -0.00121 -0.00120 1.55873 A9 1.93774 -0.00016 0.00130 -0.00121 0.00009 1.93783 A10 1.93794 -0.00019 0.00164 -0.00128 0.00036 1.93830 A11 2.04354 0.00030 -0.00035 0.00180 0.00146 2.04500 A12 2.07613 -0.00019 -0.00067 -0.00082 -0.00150 2.07463 A13 2.07723 -0.00022 -0.00050 -0.00110 -0.00160 2.07562 A14 1.93785 -0.00006 0.00156 -0.00036 0.00120 1.93906 A15 1.93750 -0.00003 0.00195 -0.00090 0.00105 1.93856 A16 2.07756 -0.00017 -0.00043 -0.00166 -0.00209 2.07546 A17 2.07520 -0.00010 -0.00040 -0.00004 -0.00044 2.07476 A18 2.04449 0.00021 -0.00046 0.00207 0.00163 2.04612 D1 -1.15598 -0.00006 -0.00267 0.00082 -0.00184 -1.15782 D2 1.14964 0.00005 -0.00057 0.00114 0.00056 1.15020 D3 0.42707 0.00001 -0.00169 0.00019 -0.00150 0.42557 D4 2.73268 0.00013 0.00040 0.00051 0.00091 2.73359 D5 -2.73312 -0.00010 -0.00101 -0.00130 -0.00231 -2.73543 D6 -0.42751 0.00001 0.00108 -0.00099 0.00009 -0.42741 D7 -1.14931 -0.00013 0.00047 -0.00273 -0.00225 -1.15156 D8 1.15733 0.00010 0.00293 -0.00096 0.00197 1.15929 D9 -2.71906 -0.00022 -0.00154 -0.00257 -0.00410 -2.72316 D10 -0.41242 0.00000 0.00093 -0.00080 0.00012 -0.41231 D11 0.41670 -0.00010 -0.00107 -0.00250 -0.00357 0.41313 D12 2.72334 0.00012 0.00139 -0.00074 0.00065 2.72398 D13 2.69567 -0.00014 -0.00307 0.00024 -0.00284 2.69283 D14 -0.00045 -0.00003 0.00013 -0.00119 -0.00106 -0.00151 D15 0.00063 0.00003 0.00066 0.00010 0.00076 0.00140 D16 -2.69549 0.00014 0.00387 -0.00133 0.00255 -2.69294 Item Value Threshold Converged? Maximum Force 0.002598 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.006077 0.001800 NO RMS Displacement 0.002703 0.001200 NO Predicted change in Energy=-1.914745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:04 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.015628 0.404490 0.008738 2 17 0 -1.011599 -1.908567 0.016492 3 17 0 -3.303485 0.423824 0.014709 4 17 0 1.273133 0.429158 -0.027256 5 6 0 -1.009904 2.179784 0.733292 6 1 0 -1.928884 2.384521 1.266396 7 1 0 -0.082281 2.385463 1.250706 8 6 0 -1.022650 2.196548 -0.683728 9 1 0 -0.104188 2.413301 -1.212524 10 1 0 -1.951195 2.412217 -1.195314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313074 0.000000 3 Cl 2.287946 3.269984 0.000000 4 Cl 2.289177 3.269079 4.576814 0.000000 5 C 1.917467 4.150714 2.976621 2.975799 0.000000 6 H 2.517193 4.564459 2.701959 3.968613 1.081962 7 H 2.517513 4.563509 3.968862 2.701382 1.081898 8 C 1.921205 4.164421 2.971964 2.970731 1.417177 9 H 2.521413 4.583931 3.962274 2.690483 2.158947 10 H 2.521109 4.584811 2.691941 3.961461 2.158605 6 7 8 9 10 6 H 0.000000 7 H 1.846669 0.000000 8 C 2.158605 2.159170 0.000000 9 H 3.078211 2.463485 1.081748 0.000000 10 H 2.461967 3.078403 1.081864 1.847087 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000679 -0.096762 0.001152 2 17 0 -0.001116 2.216297 0.009353 3 17 0 2.288475 -0.118232 -0.013875 4 17 0 -2.288339 -0.119288 -0.013842 5 6 0 -0.000056 -1.872185 0.725413 6 1 0 0.923585 -2.077878 1.250025 7 1 0 -0.923084 -2.077093 1.251281 8 6 0 -0.000329 -1.888696 -0.691667 9 1 0 -0.923807 -2.104494 -1.212051 10 1 0 0.923281 -2.105136 -1.211790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7222009 1.3029492 0.7835914 Leave Link 202 at Sat Feb 6 19:31:04 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.4196775319 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:31:04 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:05 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:31:05 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:31:05 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47898476144 DIIS: error= 3.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47898476144 IErMin= 1 ErrMin= 3.65D-04 ErrMax= 3.65D-04 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=9.82D-05 MaxDP=3.07D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47899530755 Delta-E= -0.000010546114 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47899530755 IErMin= 2 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.199D+00 0.801D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.198D+00 0.802D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=1.13D-03 DE=-1.05D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47896734333 Delta-E= 0.000027964220 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47899530755 IErMin= 2 ErrMin= 3.06D-04 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 5.60D-05 BMatP= 3.87D-06 IDIUse=3 WtCom= 2.17D-01 WtEn= 7.83D-01 Coeff-Com: 0.172D-01 0.784D+00 0.199D+00 Coeff-En: 0.000D+00 0.845D+00 0.155D+00 Coeff: 0.374D-02 0.832D+00 0.164D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=5.79D-04 DE= 2.80D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47899599639 Delta-E= -0.000028653054 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47899599639 IErMin= 4 ErrMin= 2.70D-04 ErrMax= 2.70D-04 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 3.87D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: -0.732D-02 0.472D+00 0.239D-02 0.532D+00 Coeff-En: 0.000D+00 0.448D+00 0.000D+00 0.552D+00 Coeff: -0.730D-02 0.472D+00 0.239D-02 0.532D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=3.70D-04 DE=-2.87D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47899789069 Delta-E= -0.000001894305 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47899789069 IErMin= 5 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.897D-01-0.211D-01 0.169D+00 0.765D+00 Coeff: -0.268D-02 0.897D-01-0.211D-01 0.169D+00 0.765D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.73D-05 DE=-1.89D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47899790582 Delta-E= -0.000000015124 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47899790582 IErMin= 6 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03-0.271D-01-0.124D-01 0.736D-02 0.398D+00 0.634D+00 Coeff: -0.207D-03-0.271D-01-0.124D-01 0.736D-02 0.398D+00 0.634D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.89D-05 DE=-1.51D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47899791180 Delta-E= -0.000000005984 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47899791180 IErMin= 7 ErrMin= 4.46D-06 ErrMax= 4.46D-06 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-03-0.149D-01 0.861D-02-0.423D-01-0.256D+00-0.108D+00 Coeff-Com: 0.141D+01 Coeff: 0.619D-03-0.149D-01 0.861D-02-0.423D-01-0.256D+00-0.108D+00 Coeff: 0.141D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=2.80D-05 DE=-5.98D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47899791537 Delta-E= -0.000000003567 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47899791537 IErMin= 8 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 7.85D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.608D-03 0.520D-02-0.171D-01-0.178D+00-0.177D+00 Coeff-Com: 0.533D+00 0.834D+00 Coeff: 0.279D-03-0.608D-03 0.520D-02-0.171D-01-0.178D+00-0.177D+00 Coeff: 0.533D+00 0.834D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.07D-07 MaxDP=1.16D-05 DE=-3.57D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47899791598 Delta-E= -0.000000000608 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47899791598 IErMin= 9 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 7.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-04 0.475D-02 0.532D-03 0.369D-02-0.199D-01-0.694D-01 Coeff-Com: -0.145D+00 0.425D+00 0.800D+00 Coeff: -0.493D-04 0.475D-02 0.532D-03 0.369D-02-0.199D-01-0.694D-01 Coeff: -0.145D+00 0.425D+00 0.800D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=6.08D-06 DE=-6.08D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47899791609 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47899791609 IErMin=10 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-04 0.226D-02-0.316D-03 0.365D-02 0.138D-01-0.127D-01 Coeff-Com: -0.142D+00 0.124D+00 0.381D+00 0.630D+00 Coeff: -0.513D-04 0.226D-02-0.316D-03 0.365D-02 0.138D-01-0.127D-01 Coeff: -0.142D+00 0.124D+00 0.381D+00 0.630D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=1.02D-06 DE=-1.13D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47899791610 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.61D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47899791610 IErMin=11 ErrMin= 4.61D-08 ErrMax= 4.61D-08 EMaxC= 1.00D-01 BMatC= 2.03D-13 BMatP= 3.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-06-0.595D-03-0.169D-03-0.268D-03 0.618D-02 0.117D-01 Coeff-Com: 0.585D-02-0.522D-01-0.116D+00 0.773D-01 0.107D+01 Coeff: -0.199D-06-0.595D-03-0.169D-03-0.268D-03 0.618D-02 0.117D-01 Coeff: 0.585D-02-0.522D-01-0.116D+00 0.773D-01 0.107D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=3.21D-07 DE=-1.32D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47899791609 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2953.47899791610 IErMin=12 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 2.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-05-0.104D-03 0.249D-04-0.151D-03-0.869D-03 0.665D-03 Coeff-Com: 0.683D-02-0.764D-02-0.118D-01-0.349D-01-0.778D-02 0.106D+01 Coeff: 0.229D-05-0.104D-03 0.249D-04-0.151D-03-0.869D-03 0.665D-03 Coeff: 0.683D-02-0.764D-02-0.118D-01-0.349D-01-0.778D-02 0.106D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=5.41D-08 DE= 7.73D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47899792 A.U. after 12 cycles Convg = 0.5441D-08 -V/T = 2.0039 KE= 2.942133554135D+03 PE=-8.512561260958D+03 EE= 1.883529031376D+03 Leave Link 502 at Sat Feb 6 19:31:23 2010, MaxMem= 33554432 cpu: 17.9 (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 19:31:23 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 19:31:26 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:31:31 2010, MaxMem= 33554432 cpu: 5.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.77032816D-03-2.02503003D+00 1.67033401D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000244335 0.000053472 -0.000317946 2 17 -0.000032900 -0.000000563 0.000099882 3 17 -0.000085249 0.000031663 -0.000018421 4 17 -0.000025737 -0.000002732 -0.000010193 5 6 -0.000099800 0.000096416 -0.000022376 6 1 0.000032089 0.000001563 -0.000047148 7 1 0.000007733 0.000003471 -0.000087193 8 6 -0.000098407 -0.000086931 0.000283873 9 1 0.000010162 -0.000051432 0.000059161 10 1 0.000047774 -0.000044927 0.000060361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317946 RMS 0.000104370 Leave Link 716 at Sat Feb 6 19:31:31 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 0.000257122 RMS 0.000076423 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 = .76423D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.97D-05 DEPred=-1.91D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 1.56D-02 DXNew= 2.1442D+00 4.6816D-02 Trust test= 1.03D+00 RLast= 1.56D-02 DXMaxT set to 1.27D+00 Eigenvalues --- 0.01111 0.01551 0.02036 0.03134 0.03139 Eigenvalues --- 0.03302 0.04840 0.05284 0.08132 0.09558 Eigenvalues --- 0.09856 0.10729 0.11224 0.11881 0.13946 Eigenvalues --- 0.15953 0.21105 0.24376 0.24691 0.41328 Eigenvalues --- 0.45445 0.47101 0.47386 0.477041000.00000 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: 8 7 6 RFO step: Lambda=-6.90122958D-07. DIIS coeffs: 0.99102 -0.00741 0.01640 Iteration 1 RMS(Cart)= 0.00154764 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37108 0.00000 -0.00010 0.00004 -0.00006 4.37102 R2 4.32359 0.00009 0.00009 0.00096 0.00105 4.32464 R3 4.32592 -0.00003 0.00014 -0.00025 -0.00010 4.32582 R4 3.62349 0.00011 -0.00054 0.00256 0.00202 3.62551 R5 3.63055 -0.00020 -0.00048 -0.00282 -0.00330 3.62725 R6 2.04461 -0.00005 0.00009 -0.00011 -0.00002 2.04459 R7 2.04449 -0.00003 0.00009 -0.00009 0.00000 2.04449 R8 2.67808 -0.00026 -0.00006 -0.00088 -0.00094 2.67714 R9 2.04421 -0.00003 0.00008 -0.00006 0.00002 2.04423 R10 2.04443 -0.00008 0.00009 -0.00019 -0.00009 2.04433 A1 1.58098 0.00004 0.00001 -0.00005 -0.00005 1.58093 A2 1.57988 0.00000 -0.00004 0.00047 0.00042 1.58031 A3 2.75071 -0.00017 -0.00003 -0.00077 -0.00080 2.74991 A4 2.77621 0.00024 -0.00006 0.00100 0.00094 2.77715 A5 1.56497 -0.00003 0.00002 -0.00005 -0.00003 1.56494 A6 1.56020 -0.00005 0.00004 -0.00091 -0.00086 1.55934 A7 1.56378 0.00001 0.00000 0.00043 0.00043 1.56421 A8 1.55873 0.00000 0.00001 -0.00017 -0.00016 1.55857 A9 1.93783 0.00004 0.00009 0.00026 0.00035 1.93818 A10 1.93830 0.00000 0.00011 0.00009 0.00020 1.93850 A11 2.04500 0.00002 -0.00004 0.00079 0.00076 2.04576 A12 2.07463 0.00000 -0.00003 0.00011 0.00008 2.07471 A13 2.07562 -0.00001 -0.00002 -0.00051 -0.00053 2.07509 A14 1.93906 -0.00008 0.00010 -0.00073 -0.00064 1.93842 A15 1.93856 -0.00004 0.00012 -0.00054 -0.00042 1.93813 A16 2.07546 -0.00004 -0.00001 -0.00050 -0.00051 2.07495 A17 2.07476 -0.00004 -0.00002 -0.00013 -0.00015 2.07461 A18 2.04612 0.00006 -0.00005 0.00036 0.00032 2.04644 D1 -1.15782 -0.00001 -0.00017 0.00117 0.00101 -1.15681 D2 1.15020 0.00005 -0.00004 0.00257 0.00252 1.15272 D3 0.42557 0.00001 -0.00010 0.00089 0.00078 0.42636 D4 2.73359 0.00006 0.00002 0.00228 0.00230 2.73589 D5 -2.73543 -0.00004 -0.00005 -0.00108 -0.00113 -2.73656 D6 -0.42741 0.00002 0.00007 0.00031 0.00038 -0.42703 D7 -1.15156 0.00000 0.00005 -0.00151 -0.00146 -1.15302 D8 1.15929 -0.00002 0.00018 -0.00212 -0.00194 1.15735 D9 -2.72316 0.00002 -0.00007 0.00101 0.00094 -2.72221 D10 -0.41231 0.00000 0.00006 0.00040 0.00046 -0.41185 D11 0.41313 0.00000 -0.00004 -0.00069 -0.00073 0.41241 D12 2.72398 -0.00002 0.00009 -0.00130 -0.00121 2.72277 D13 2.69283 0.00001 -0.00018 0.00034 0.00015 2.69298 D14 -0.00151 0.00002 0.00002 0.00089 0.00091 -0.00060 D15 0.00140 -0.00002 0.00004 -0.00081 -0.00077 0.00063 D16 -2.69294 -0.00001 0.00024 -0.00025 -0.00001 -2.69295 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.005243 0.001800 NO RMS Displacement 0.001548 0.001200 NO Predicted change in Energy=-1.151263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.015262 0.404572 0.008372 2 17 0 -1.011890 -1.908453 0.017094 3 17 0 -3.303676 0.424449 0.011935 4 17 0 1.273410 0.429535 -0.029598 5 6 0 -1.009947 2.180572 0.734027 6 1 0 -1.928994 2.385360 1.266971 7 1 0 -0.081982 2.386858 1.250585 8 6 0 -1.022782 2.195367 -0.682517 9 1 0 -0.104204 2.411978 -1.211189 10 1 0 -1.951357 2.410501 -1.194168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313044 0.000000 3 Cl 2.288503 3.270281 0.000000 4 Cl 2.289123 3.269704 4.577277 0.000000 5 C 1.918536 4.151400 2.977680 2.977074 0.000000 6 H 2.518432 4.565096 2.703708 3.970106 1.081950 7 H 2.518644 4.564639 3.970468 2.703159 1.081899 8 C 1.919460 4.163041 2.969998 2.969337 1.416679 9 H 2.519332 4.582433 3.960167 2.687760 2.158190 10 H 2.519152 4.582915 2.688466 3.959744 2.158022 6 7 8 9 10 6 H 0.000000 7 H 1.847086 0.000000 8 C 2.158199 2.158392 0.000000 9 H 3.077637 2.462002 1.081758 0.000000 10 H 2.461370 3.077652 1.081814 1.847232 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000373 -0.096653 0.001544 2 17 0 -0.000670 2.216372 0.010861 3 17 0 2.288704 -0.118751 -0.015663 4 17 0 -2.288573 -0.119386 -0.015662 5 6 0 -0.000085 -1.872830 0.726784 6 1 0 0.923561 -2.078645 1.251317 7 1 0 -0.923525 -2.078347 1.251691 8 6 0 -0.000118 -1.887279 -0.689821 9 1 0 -0.923666 -2.102865 -1.210189 10 1 0 0.923567 -2.103185 -1.209930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7223940 1.3027192 0.7835320 Leave Link 202 at Sat Feb 6 19:31:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.4201989539 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 19:31:32 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:32 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:31:32 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:31:32 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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47899492234 DIIS: error= 3.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47899492234 IErMin= 1 ErrMin= 3.01D-04 ErrMax= 3.01D-04 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 5.02D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.96D-05 MaxDP=1.27D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47899774385 Delta-E= -0.000002821513 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47899774385 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 5.43D-07 BMatP= 5.02D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.110D+00 0.890D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.110D+00 0.890D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=4.69D-04 DE=-2.82D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47899359229 Delta-E= 0.000004151557 Rises=F Damp=F DIIS: error= 4.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47899774385 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 4.94D-04 EMaxC= 1.00D-01 BMatC= 8.23D-06 BMatP= 5.43D-07 IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01 Coeff-Com: 0.101D-01 0.798D+00 0.192D+00 Coeff-En: 0.000D+00 0.852D+00 0.148D+00 Coeff: 0.314D-02 0.836D+00 0.161D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=2.64D-04 DE= 4.15D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47899799167 Delta-E= -0.000004399375 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47899799167 IErMin= 4 ErrMin= 6.60D-05 ErrMax= 6.60D-05 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 5.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-02 0.484D+00 0.579D-01 0.467D+00 Coeff: -0.870D-02 0.484D+00 0.579D-01 0.467D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=1.38D-04 DE=-4.40D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47899819390 Delta-E= -0.000000202228 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47899819390 IErMin= 5 ErrMin= 5.34D-06 ErrMax= 5.34D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-03-0.427D-01-0.177D-01 0.396D-01 0.102D+01 Coeff: -0.609D-03-0.427D-01-0.177D-01 0.396D-01 0.102D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.63D-05 DE=-2.02D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47899819753 Delta-E= -0.000000003636 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47899819753 IErMin= 6 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-03-0.688D-01-0.136D-01-0.291D-01 0.490D+00 0.621D+00 Coeff: 0.632D-03-0.688D-01-0.136D-01-0.291D-01 0.490D+00 0.621D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=7.39D-06 DE=-3.64D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47899819824 Delta-E= -0.000000000704 Rises=F Damp=F DIIS: error= 4.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47899819824 IErMin= 7 ErrMin= 4.58D-07 ErrMax= 4.58D-07 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 4.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.133D-01-0.133D-02-0.149D-01-0.240D-01 0.166D+00 Coeff-Com: 0.887D+00 Coeff: 0.259D-03-0.133D-01-0.133D-02-0.149D-01-0.240D-01 0.166D+00 Coeff: 0.887D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=2.70D-06 DE=-7.04D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47899819833 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47899819833 IErMin= 8 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 6.36D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-04 0.172D-02 0.823D-03-0.271D-02-0.679D-01 0.681D-02 Coeff-Com: 0.407D+00 0.654D+00 Coeff: 0.532D-04 0.172D-02 0.823D-03-0.271D-02-0.679D-01 0.681D-02 Coeff: 0.407D+00 0.654D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=9.18D-07 DE=-9.00D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47899819833 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47899819833 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 9.96D-13 BMatP= 6.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-04 0.276D-02 0.632D-03 0.169D-02-0.208D-01-0.213D-01 Coeff-Com: 0.341D-02 0.217D+00 0.817D+00 Coeff: -0.244D-04 0.276D-02 0.632D-03 0.169D-02-0.208D-01-0.213D-01 Coeff: 0.341D-02 0.217D+00 0.817D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=4.56D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47899819835 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47899819835 IErMin=10 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 9.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.872D-03 0.701D-04 0.141D-02 0.414D-02-0.104D-01 Coeff-Com: -0.779D-01-0.315D-01 0.348D+00 0.765D+00 Coeff: -0.207D-04 0.872D-03 0.701D-04 0.141D-02 0.414D-02-0.104D-01 Coeff: -0.779D-01-0.315D-01 0.348D+00 0.765D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=3.07D-07 DE=-1.36D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47899819834 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2953.47899819835 IErMin=11 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 6.63D-14 BMatP= 2.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-06-0.606D-03-0.241D-03-0.560D-04 0.719D-02 0.398D-02 Coeff-Com: -0.211D-01-0.712D-01-0.170D+00 0.209D+00 0.104D+01 Coeff: 0.598D-06-0.606D-03-0.241D-03-0.560D-04 0.719D-02 0.398D-02 Coeff: -0.211D-01-0.712D-01-0.170D+00 0.209D+00 0.104D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=2.75D-07 DE= 3.64D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47899819836 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47899819836 IErMin=12 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 1.85D-14 BMatP= 6.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-05-0.235D-03 0.426D-05-0.306D-03 0.221D-03 0.250D-02 Coeff-Com: 0.105D-01-0.180D-02-0.794D-01-0.101D+00 0.108D+00 0.106D+01 Coeff: 0.357D-05-0.235D-03 0.426D-05-0.306D-03 0.221D-03 0.250D-02 Coeff: 0.105D-01-0.180D-02-0.794D-01-0.101D+00 0.108D+00 0.106D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=7.26D-09 MaxDP=1.21D-07 DE=-1.36D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47899820 A.U. after 12 cycles Convg = 0.7256D-08 -V/T = 2.0039 KE= 2.942135101209D+03 PE=-8.512562632928D+03 EE= 1.883528334567D+03 Leave Link 502 at Sat Feb 6 19:31:49 2010, MaxMem= 33554432 cpu: 16.3 (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 19:31:49 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 19:31:49 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:31:54 2010, MaxMem= 33554432 cpu: 5.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.98254148D-04-2.02496156D+00 1.81399962D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000134201 -0.000082329 0.000053198 2 17 -0.000019383 0.000000340 0.000089011 3 17 -0.000020169 -0.000001730 0.000013444 4 17 -0.000030109 -0.000021984 0.000014862 5 6 -0.000057682 -0.000148976 0.000079715 6 1 0.000050265 -0.000039778 0.000004501 7 1 -0.000023246 -0.000044606 -0.000000277 8 6 -0.000061389 0.000302926 -0.000293023 9 1 -0.000033204 0.000016610 0.000020469 10 1 0.000060715 0.000019527 0.000018101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302926 RMS 0.000093851 Leave Link 716 at Sat Feb 6 19:31:54 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000322060 RMS 0.000081267 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 = .81267D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.82D-07 DEPred=-1.15D-06 R= 2.45D-01 Trust test= 2.45D-01 RLast= 6.84D-03 DXMaxT set to 1.27D+00 Eigenvalues --- 0.00993 0.01552 0.02034 0.03138 0.03159 Eigenvalues --- 0.03342 0.05258 0.07382 0.07948 0.09550 Eigenvalues --- 0.09794 0.10191 0.11191 0.13770 0.15771 Eigenvalues --- 0.16606 0.18887 0.23120 0.24401 0.41802 Eigenvalues --- 0.46776 0.47181 0.47384 0.479741000.00000 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: 9 8 7 6 RFO step: Lambda=-6.48233257D-07. DIIS coeffs: 0.56939 0.52920 -0.07819 -0.02040 Iteration 1 RMS(Cart)= 0.00093469 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37102 0.00000 -0.00010 0.00017 0.00007 4.37109 R2 4.32464 0.00002 -0.00012 0.00049 0.00037 4.32501 R3 4.32582 -0.00003 0.00019 -0.00052 -0.00033 4.32549 R4 3.62551 -0.00021 -0.00085 -0.00060 -0.00145 3.62405 R5 3.62725 0.00032 0.00186 0.00015 0.00201 3.62926 R6 2.04459 -0.00005 0.00009 -0.00024 -0.00014 2.04445 R7 2.04449 -0.00003 0.00007 -0.00018 -0.00011 2.04438 R8 2.67714 0.00015 0.00000 -0.00007 -0.00007 2.67706 R9 2.04423 -0.00004 0.00008 -0.00018 -0.00011 2.04412 R10 2.04433 -0.00006 0.00011 -0.00029 -0.00018 2.04415 A1 1.58093 0.00000 0.00012 -0.00027 -0.00016 1.58078 A2 1.58031 -0.00003 -0.00007 0.00027 0.00020 1.58051 A3 2.74991 -0.00020 0.00039 -0.00108 -0.00070 2.74921 A4 2.77715 0.00017 -0.00027 0.00106 0.00078 2.77793 A5 1.56494 -0.00001 -0.00011 -0.00010 -0.00021 1.56473 A6 1.55934 0.00000 0.00027 -0.00051 -0.00024 1.55910 A7 1.56421 0.00003 -0.00023 0.00037 0.00014 1.56435 A8 1.55857 0.00004 -0.00005 0.00029 0.00024 1.55881 A9 1.93818 -0.00005 -0.00025 -0.00004 -0.00029 1.93789 A10 1.93850 -0.00008 -0.00019 -0.00026 -0.00045 1.93805 A11 2.04576 0.00003 -0.00015 0.00016 0.00001 2.04577 A12 2.07471 -0.00002 -0.00013 0.00020 0.00008 2.07479 A13 2.07509 -0.00002 0.00011 -0.00035 -0.00024 2.07485 A14 1.93842 0.00006 0.00026 -0.00023 0.00003 1.93845 A15 1.93813 0.00008 0.00012 0.00006 0.00018 1.93831 A16 2.07495 0.00004 0.00005 -0.00015 -0.00010 2.07485 A17 2.07461 0.00003 0.00006 0.00002 0.00008 2.07469 A18 2.04644 -0.00005 0.00006 0.00027 0.00033 2.04677 D1 -1.15681 0.00005 -0.00039 0.00192 0.00153 -1.15528 D2 1.15272 -0.00003 -0.00098 0.00188 0.00090 1.15362 D3 0.42636 0.00002 -0.00034 0.00094 0.00060 0.42695 D4 2.73589 -0.00005 -0.00094 0.00091 -0.00003 2.73586 D5 -2.73656 0.00006 0.00035 0.00032 0.00067 -2.73589 D6 -0.42703 -0.00001 -0.00025 0.00029 0.00004 -0.42699 D7 -1.15302 -0.00004 0.00037 -0.00190 -0.00154 -1.15455 D8 1.15735 0.00002 0.00078 -0.00167 -0.00089 1.15646 D9 -2.72221 -0.00004 -0.00068 0.00023 -0.00045 -2.72266 D10 -0.41185 0.00002 -0.00026 0.00046 0.00020 -0.41165 D11 0.41241 -0.00002 0.00005 -0.00041 -0.00035 0.41205 D12 2.72277 0.00004 0.00047 -0.00018 0.00029 2.72306 D13 2.69298 0.00001 -0.00008 0.00034 0.00025 2.69324 D14 -0.00060 -0.00003 -0.00051 -0.00009 -0.00060 -0.00119 D15 0.00063 0.00003 0.00035 0.00026 0.00062 0.00124 D16 -2.69295 -0.00001 -0.00007 -0.00016 -0.00023 -2.69318 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003157 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-8.002635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:54 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.014994 0.404516 0.008301 2 17 0 -1.012104 -1.908541 0.018765 3 17 0 -3.303602 0.424515 0.011845 4 17 0 1.273509 0.429432 -0.029441 5 6 0 -1.009990 2.179842 0.733576 6 1 0 -1.928902 2.384019 1.266835 7 1 0 -0.082000 2.385819 1.250092 8 6 0 -1.022879 2.196323 -0.682911 9 1 0 -0.104254 2.413281 -1.211242 10 1 0 -1.951465 2.411536 -1.194307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313082 0.000000 3 Cl 2.288699 3.270193 0.000000 4 Cl 2.288949 3.269934 4.577300 0.000000 5 C 1.917767 4.150402 2.977033 2.976659 0.000000 6 H 2.517452 4.563361 2.702675 3.969405 1.081874 7 H 2.517555 4.563199 3.969722 2.702233 1.081842 8 C 1.920524 4.164418 2.970470 2.970240 1.416641 9 H 2.520292 4.584240 3.960677 2.688967 2.158047 10 H 2.520193 4.584431 2.689113 3.960568 2.157959 6 7 8 9 10 6 H 0.000000 7 H 1.846979 0.000000 8 C 2.158151 2.158162 0.000000 9 H 3.077509 2.461588 1.081701 0.000000 10 H 2.461398 3.077442 1.081718 1.847289 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000158 -0.096621 0.001311 2 17 0 -0.000263 2.216442 0.010839 3 17 0 2.288684 -0.118975 -0.015771 4 17 0 -2.288615 -0.119195 -0.015787 5 6 0 -0.000127 -1.871646 0.727339 6 1 0 0.923345 -2.076552 1.252376 7 1 0 -0.923634 -2.076457 1.252287 8 6 0 -0.000027 -1.888717 -0.689199 9 1 0 -0.923601 -2.104943 -1.209136 10 1 0 0.923688 -2.105093 -1.208856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7222680 1.3027122 0.7834999 Leave Link 202 at Sat Feb 6 19:31:54 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.4067812686 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 19:31:55 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:55 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:31:55 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:31:55 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47899662220 DIIS: error= 1.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47899662220 IErMin= 1 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 2.38D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=7.32D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47899899939 Delta-E= -0.000002377192 Rises=F Damp=F DIIS: error= 6.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47899899939 IErMin= 2 ErrMin= 6.66D-05 ErrMax= 6.66D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-01 0.960D+00 Coeff: 0.405D-01 0.960D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.92D-06 MaxDP=1.59D-04 DE=-2.38D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47899886818 Delta-E= 0.000000131210 Rises=F Damp=F DIIS: error= 8.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47899899939 IErMin= 2 ErrMin= 6.66D-05 ErrMax= 8.58D-05 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.626D+00 0.391D+00 Coeff: -0.174D-01 0.626D+00 0.391D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=1.41D-04 DE= 1.31D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47899905417 Delta-E= -0.000000185991 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47899905417 IErMin= 2 ErrMin= 6.66D-05 ErrMax= 6.80D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.487D+00 0.346D+00 0.185D+00 Coeff: -0.177D-01 0.487D+00 0.346D+00 0.185D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=4.37D-05 DE=-1.86D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47899913533 Delta-E= -0.000000081160 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47899913533 IErMin= 5 ErrMin= 3.73D-06 ErrMax= 3.73D-06 EMaxC= 1.00D-01 BMatC= 6.92D-10 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-03-0.248D-01 0.636D-02 0.611D-01 0.958D+00 Coeff: -0.396D-03-0.248D-01 0.636D-02 0.611D-01 0.958D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=4.76D-06 DE=-8.12D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47899913598 Delta-E= -0.000000000645 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47899913598 IErMin= 6 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 6.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.190D-01-0.457D-02 0.191D-01 0.366D+00 0.638D+00 Coeff: 0.163D-03-0.190D-01-0.457D-02 0.191D-01 0.366D+00 0.638D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.15D-06 DE=-6.45D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47899913600 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47899913600 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 5.30D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.448D-02-0.358D-02 0.230D-03 0.351D-02 0.273D+00 Coeff-Com: 0.732D+00 Coeff: 0.126D-03-0.448D-02-0.358D-02 0.230D-03 0.351D-02 0.273D+00 Coeff: 0.732D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=7.56D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47899913601 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 9.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47899913601 IErMin= 8 ErrMin= 9.60D-08 ErrMax= 9.60D-08 EMaxC= 1.00D-01 BMatC= 6.52D-13 BMatP= 5.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04 0.130D-02-0.718D-03-0.235D-02-0.528D-01 0.105D-01 Coeff-Com: 0.276D+00 0.768D+00 Coeff: 0.208D-04 0.130D-02-0.718D-03-0.235D-02-0.528D-01 0.105D-01 Coeff: 0.276D+00 0.768D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=4.11D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47899913601 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 6.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2953.47899913601 IErMin= 9 ErrMin= 6.24D-08 ErrMax= 6.24D-08 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 6.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-04 0.154D-02 0.648D-03-0.108D-02-0.139D-01-0.661D-01 Coeff-Com: -0.109D+00 0.193D+00 0.995D+00 Coeff: -0.254D-04 0.154D-02 0.648D-03-0.108D-02-0.139D-01-0.661D-01 Coeff: -0.109D+00 0.193D+00 0.995D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=3.80D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47899913602 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47899913602 IErMin=10 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 3.12D-14 BMatP= 1.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-05-0.224D-03 0.113D-04 0.692D-03 0.888D-02-0.314D-02 Coeff-Com: -0.423D-01-0.132D+00 0.903D-02 0.116D+01 Coeff: -0.330D-05-0.224D-03 0.113D-04 0.692D-03 0.888D-02-0.314D-02 Coeff: -0.423D-01-0.132D+00 0.903D-02 0.116D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=2.24D-07 DE=-7.73D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47899913602 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2953.47899913602 IErMin=11 ErrMin= 1.26D-08 ErrMax= 1.26D-08 EMaxC= 1.00D-01 BMatC= 8.48D-15 BMatP= 3.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-05-0.365D-03-0.898D-04 0.323D-03 0.540D-02 0.113D-01 Coeff-Com: 0.439D-02-0.801D-01-0.178D+00 0.415D+00 0.822D+00 Coeff: 0.330D-05-0.365D-03-0.898D-04 0.323D-03 0.540D-02 0.113D-01 Coeff: 0.439D-02-0.801D-01-0.178D+00 0.415D+00 0.822D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=8.68D-08 DE= 2.27D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47899914 A.U. after 11 cycles Convg = 0.4749D-08 -V/T = 2.0039 KE= 2.942135366899D+03 PE=-8.512536407208D+03 EE= 1.883515259905D+03 Leave Link 502 at Sat Feb 6 19:32:11 2010, MaxMem= 33554432 cpu: 15.8 (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 19:32:11 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: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:32:17 2010, MaxMem= 33554432 cpu: 5.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.24323170D-04-2.02511436D+00 1.85980366D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000056435 -0.000041295 -0.000159545 2 17 -0.000007992 0.000013071 0.000100292 3 17 -0.000000130 -0.000005708 -0.000004307 4 17 -0.000018659 -0.000015518 -0.000007198 5 6 -0.000024787 -0.000025603 0.000171381 6 1 0.000012045 0.000004767 0.000021958 7 1 0.000002316 -0.000000359 0.000030399 8 6 -0.000028173 0.000064220 -0.000108439 9 1 -0.000002796 0.000002663 -0.000019377 10 1 0.000011741 0.000003761 -0.000025164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171381 RMS 0.000055198 Leave Link 716 at Sat Feb 6 19:32:17 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 0.000229898 RMS 0.000053527 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 = .53527D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -9.38D-07 DEPred=-8.00D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.09D-03 DXMaxT set to 1.27D+00 Eigenvalues --- 0.00772 0.01564 0.01955 0.03138 0.03160 Eigenvalues --- 0.03338 0.05262 0.06831 0.07917 0.09458 Eigenvalues --- 0.09566 0.09954 0.11191 0.13410 0.13847 Eigenvalues --- 0.16046 0.19372 0.21808 0.24525 0.41187 Eigenvalues --- 0.47087 0.47380 0.47668 0.551051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.26204784D-07. DIIS coeffs: 1.85189 -0.55991 -0.30158 0.01391 -0.00431 Iteration 1 RMS(Cart)= 0.00226293 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37109 -0.00001 0.00011 -0.00012 -0.00001 4.37108 R2 4.32501 0.00000 0.00054 0.00051 0.00105 4.32607 R3 4.32549 -0.00002 -0.00039 -0.00038 -0.00078 4.32471 R4 3.62405 0.00000 -0.00042 -0.00042 -0.00084 3.62321 R5 3.62926 0.00006 0.00089 0.00040 0.00129 3.63055 R6 2.04445 0.00000 -0.00018 -0.00001 -0.00019 2.04426 R7 2.04438 0.00002 -0.00014 0.00005 -0.00009 2.04430 R8 2.67706 0.00017 -0.00025 0.00008 -0.00017 2.67689 R9 2.04412 0.00001 -0.00013 0.00004 -0.00010 2.04402 R10 2.04415 0.00000 -0.00023 -0.00005 -0.00028 2.04387 A1 1.58078 -0.00001 -0.00016 -0.00022 -0.00038 1.58040 A2 1.58051 -0.00002 0.00030 0.00021 0.00051 1.58102 A3 2.74921 -0.00023 -0.00082 -0.00197 -0.00280 2.74641 A4 2.77793 0.00018 0.00095 0.00195 0.00290 2.78083 A5 1.56473 0.00001 -0.00018 0.00013 -0.00005 1.56468 A6 1.55910 0.00000 -0.00046 -0.00060 -0.00106 1.55804 A7 1.56435 0.00003 0.00025 0.00079 0.00104 1.56539 A8 1.55881 0.00002 0.00017 -0.00018 -0.00002 1.55880 A9 1.93789 0.00001 -0.00017 0.00011 -0.00005 1.93783 A10 1.93805 0.00000 -0.00036 -0.00018 -0.00054 1.93751 A11 2.04577 -0.00002 0.00022 -0.00007 0.00015 2.04592 A12 2.07479 0.00001 0.00012 0.00008 0.00021 2.07500 A13 2.07485 0.00001 -0.00034 -0.00008 -0.00043 2.07442 A14 1.93845 0.00001 -0.00020 -0.00003 -0.00022 1.93823 A15 1.93831 0.00002 -0.00002 0.00014 0.00012 1.93843 A16 2.07485 0.00002 -0.00021 -0.00022 -0.00042 2.07443 A17 2.07469 0.00001 0.00004 0.00021 0.00023 2.07492 A18 2.04677 -0.00002 0.00037 0.00007 0.00044 2.04721 D1 -1.15528 0.00001 0.00166 0.00145 0.00310 -1.15219 D2 1.15362 -0.00001 0.00151 0.00130 0.00280 1.15642 D3 0.42695 0.00001 0.00078 0.00114 0.00192 0.42888 D4 2.73586 -0.00001 0.00063 0.00099 0.00162 2.73748 D5 -2.73589 0.00000 0.00028 -0.00097 -0.00069 -2.73658 D6 -0.42699 -0.00001 0.00013 -0.00112 -0.00099 -0.42798 D7 -1.15455 0.00000 -0.00172 -0.00172 -0.00346 -1.15801 D8 1.15646 -0.00001 -0.00140 -0.00153 -0.00294 1.15351 D9 -2.72266 0.00001 -0.00004 0.00052 0.00048 -2.72219 D10 -0.41165 0.00001 0.00028 0.00071 0.00099 -0.41066 D11 0.41205 -0.00001 -0.00046 -0.00165 -0.00211 0.40995 D12 2.72306 -0.00002 -0.00014 -0.00146 -0.00159 2.72147 D13 2.69324 0.00000 0.00034 -0.00013 0.00021 2.69345 D14 -0.00119 0.00000 -0.00023 -0.00027 -0.00051 -0.00170 D15 0.00124 0.00000 0.00028 0.00005 0.00033 0.00158 D16 -2.69318 -0.00001 -0.00030 -0.00009 -0.00039 -2.69357 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009749 0.001800 NO RMS Displacement 0.002264 0.001200 NO Predicted change in Energy=-6.261974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:17 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 -1.014310 0.404469 0.007917 2 17 0 -1.012617 -1.908551 0.023924 3 17 0 -3.303476 0.424771 0.008319 4 17 0 1.273727 0.429260 -0.033056 5 6 0 -1.010172 2.179089 0.733749 6 1 0 -1.928945 2.382383 1.267385 7 1 0 -0.082085 2.384804 1.250101 8 6 0 -1.023041 2.197263 -0.682626 9 1 0 -0.104236 2.414886 -1.210266 10 1 0 -1.951527 2.412366 -1.193935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313076 0.000000 3 Cl 2.289256 3.269964 0.000000 4 Cl 2.288538 3.270470 4.577393 0.000000 5 C 1.917322 4.148813 2.977100 2.977598 0.000000 6 H 2.516935 4.560479 2.703114 3.970258 1.081776 7 H 2.516703 4.560953 3.970027 2.703493 1.081796 8 C 1.921207 4.166176 2.969767 2.970340 1.416550 9 H 2.520710 4.586991 3.959879 2.688367 2.157664 10 H 2.520808 4.586398 2.687697 3.960128 2.157900 6 7 8 9 10 6 H 0.000000 7 H 1.846942 0.000000 8 C 2.158118 2.157777 0.000000 9 H 3.077235 2.460651 1.081649 0.000000 10 H 2.461606 3.077156 1.081570 1.847364 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000388 -0.096562 0.001507 2 17 0 0.000692 2.216485 0.012819 3 17 0 2.288664 -0.119506 -0.018736 4 17 0 -2.288728 -0.118795 -0.018737 5 6 0 0.000019 -1.869702 0.730959 6 1 0 0.923347 -2.072976 1.256683 7 1 0 -0.923595 -2.073299 1.256094 8 6 0 0.000064 -1.890760 -0.685435 9 1 0 -0.923719 -2.108391 -1.204306 10 1 0 0.923646 -2.107970 -1.204675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7221509 1.3026331 0.7834679 Leave Link 202 at Sat Feb 6 19:32:17 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.3902535028 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 19:32:17 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:17 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:32:17 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:32:18 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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47899194584 DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47899194584 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 6.83D-06 BMatP= 6.83D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=7.28D-05 MaxDP=1.10D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47899989409 Delta-E= -0.000007948247 Rises=F Damp=F DIIS: error= 7.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47899989409 IErMin= 2 ErrMin= 7.97D-05 ErrMax= 7.97D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 6.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.698D-02 0.993D+00 Coeff: 0.698D-02 0.993D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.65D-04 DE=-7.95D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47899965364 Delta-E= 0.000000240449 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47899989409 IErMin= 2 ErrMin= 7.97D-05 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 2.04D-07 IDIUse=3 WtCom= 4.89D-01 WtEn= 5.11D-01 Coeff-Com: -0.197D-01 0.680D+00 0.340D+00 Coeff-En: 0.000D+00 0.644D+00 0.356D+00 Coeff: -0.965D-02 0.662D+00 0.348D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.09D-04 DE= 2.40D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47899996124 Delta-E= -0.000000307597 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47899996124 IErMin= 2 ErrMin= 7.97D-05 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 2.04D-07 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.193D-01 0.480D+00 0.328D+00 0.211D+00 Coeff-En: 0.000D+00 0.163D+00 0.304D+00 0.533D+00 Coeff: -0.911D-02 0.313D+00 0.315D+00 0.381D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.45D-04 DE=-3.08D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47900000544 Delta-E= -0.000000044205 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47900000544 IErMin= 2 ErrMin= 7.97D-05 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 4.12D-07 BMatP= 2.04D-07 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 Coeff-Com: 0.131D-02-0.959D-01 0.808D-02 0.522D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.474D+00 0.526D+00 Coeff: 0.640D-03-0.468D-01 0.395D-02 0.497D+00 0.545D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=8.46D-05 DE=-4.42D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47900024154 Delta-E= -0.000000236093 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47900024154 IErMin= 6 ErrMin= 6.70D-06 ErrMax= 6.70D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.493D-01-0.451D-01 0.161D+00 0.202D+00 0.730D+00 Coeff: 0.116D-02-0.493D-01-0.451D-01 0.161D+00 0.202D+00 0.730D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.61D-07 MaxDP=6.69D-06 DE=-2.36D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47900024341 Delta-E= -0.000000001872 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47900024341 IErMin= 7 ErrMin= 6.17D-07 ErrMax= 6.17D-07 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03 0.259D-02-0.266D-01-0.754D-01-0.681D-01 0.345D+00 Coeff-Com: 0.822D+00 Coeff: 0.230D-03 0.259D-02-0.266D-01-0.754D-01-0.681D-01 0.345D+00 Coeff: 0.822D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=3.76D-06 DE=-1.87D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47900024359 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47900024359 IErMin= 8 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 6.69D-12 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-04 0.729D-02-0.538D-02-0.465D-01-0.481D-01 0.443D-01 Coeff-Com: 0.323D+00 0.725D+00 Coeff: -0.542D-04 0.729D-02-0.538D-02-0.465D-01-0.481D-01 0.443D-01 Coeff: 0.323D+00 0.725D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.38D-08 MaxDP=8.84D-07 DE=-1.81D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47900024360 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.61D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47900024360 IErMin= 9 ErrMin= 7.61D-08 ErrMax= 7.61D-08 EMaxC= 1.00D-01 BMatC= 8.80D-13 BMatP= 6.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-04 0.229D-02 0.106D-02-0.703D-02-0.756D-02-0.240D-01 Coeff-Com: 0.234D-01 0.231D+00 0.780D+00 Coeff: -0.470D-04 0.229D-02 0.106D-02-0.703D-02-0.756D-02-0.240D-01 Coeff: 0.234D-01 0.231D+00 0.780D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=2.30D-07 DE=-1.59D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47900024361 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47900024361 IErMin=10 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 8.36D-14 BMatP= 8.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-05-0.272D-03 0.748D-03 0.365D-02 0.352D-02-0.108D-01 Coeff-Com: -0.279D-01-0.378D-01 0.150D+00 0.918D+00 Coeff: -0.631D-05-0.272D-03 0.748D-03 0.365D-02 0.352D-02-0.108D-01 Coeff: -0.279D-01-0.378D-01 0.150D+00 0.918D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.05D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47900024361 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2953.47900024361 IErMin=11 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 8.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-05-0.392D-03 0.153D-03 0.234D-02 0.237D-02-0.127D-02 Coeff-Com: -0.145D-01-0.462D-01-0.396D-01 0.400D+00 0.697D+00 Coeff: 0.250D-05-0.392D-03 0.153D-03 0.234D-02 0.237D-02-0.127D-02 Coeff: -0.145D-01-0.462D-01-0.396D-01 0.400D+00 0.697D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=5.45D-08 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47900024 A.U. after 11 cycles Convg = 0.4553D-08 -V/T = 2.0039 KE= 2.942135845168D+03 PE=-8.512503949691D+03 EE= 1.883498850776D+03 Leave Link 502 at Sat Feb 6 19:32:34 2010, MaxMem= 33554432 cpu: 16.3 (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 19:32:34 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:32:34 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:32:40 2010, MaxMem= 33554432 cpu: 5.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.10694089D-03-2.02518165D+00 2.22214306D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000142468 -0.000011702 -0.000263241 2 17 0.000020232 0.000020932 0.000122927 3 17 0.000058320 -0.000021862 -0.000012214 4 17 0.000008460 -0.000004823 -0.000013432 5 6 0.000045631 -0.000027954 0.000197096 6 1 -0.000038250 0.000027995 0.000057891 7 1 0.000026295 0.000034953 0.000084817 8 6 0.000066814 -0.000042061 -0.000033060 9 1 0.000007981 0.000008892 -0.000071059 10 1 -0.000053015 0.000015632 -0.000069724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263241 RMS 0.000078918 Leave Link 716 at Sat Feb 6 19:32:40 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 0.000289786 RMS 0.000072886 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 = .72886D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.11D-06 DEPred=-6.26D-07 R= 1.77D+00 SS= 1.41D+00 RLast= 8.87D-03 DXNew= 2.1442D+00 2.6609D-02 Trust test= 1.77D+00 RLast= 8.87D-03 DXMaxT set to 1.27D+00 Eigenvalues --- 0.00191 0.01577 0.01799 0.03140 0.03160 Eigenvalues --- 0.03345 0.04642 0.05302 0.07946 0.08999 Eigenvalues --- 0.09572 0.10005 0.11191 0.12862 0.14099 Eigenvalues --- 0.16015 0.21159 0.22105 0.26880 0.41458 Eigenvalues --- 0.47133 0.47383 0.47702 0.866091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.29644906D-07. DIIS coeffs: -0.46524 6.56953 -3.05321 -2.16649 0.11541 Iteration 1 RMS(Cart)= 0.00635142 RMS(Int)= 0.00007947 Iteration 2 RMS(Cart)= 0.00004492 RMS(Int)= 0.00006569 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006569 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37108 -0.00002 0.00061 -0.00057 0.00004 4.37112 R2 4.32607 -0.00006 0.00192 0.00219 0.00412 4.33018 R3 4.32471 0.00001 -0.00118 -0.00142 -0.00260 4.32211 R4 3.62321 0.00006 -0.00119 -0.00106 -0.00225 3.62096 R5 3.63055 -0.00004 0.00180 0.00173 0.00354 3.63409 R6 2.04426 0.00007 -0.00076 0.00001 -0.00075 2.04351 R7 2.04430 0.00007 -0.00066 0.00023 -0.00043 2.04387 R8 2.67689 0.00024 -0.00140 0.00030 -0.00111 2.67578 R9 2.04402 0.00004 -0.00061 0.00022 -0.00040 2.04362 R10 2.04387 0.00008 -0.00096 -0.00013 -0.00109 2.04278 A1 1.58040 -0.00002 -0.00048 -0.00085 -0.00129 1.57911 A2 1.58102 -0.00001 0.00106 0.00086 0.00194 1.58297 A3 2.74641 -0.00029 -0.00111 -0.00658 -0.00770 2.73871 A4 2.78083 0.00022 0.00161 0.00656 0.00813 2.78896 A5 1.56468 0.00003 -0.00092 0.00022 -0.00074 1.56394 A6 1.55804 0.00002 -0.00139 -0.00211 -0.00343 1.55461 A7 1.56539 0.00001 0.00014 0.00309 0.00328 1.56867 A8 1.55880 0.00000 0.00106 -0.00074 0.00028 1.55907 A9 1.93783 0.00002 -0.00069 0.00054 -0.00014 1.93769 A10 1.93751 0.00005 -0.00114 -0.00076 -0.00191 1.93560 A11 2.04592 -0.00005 0.00121 -0.00023 0.00099 2.04691 A12 2.07500 0.00002 0.00042 0.00021 0.00078 2.07578 A13 2.07442 0.00003 -0.00151 -0.00024 -0.00189 2.07254 A14 1.93823 0.00002 -0.00095 -0.00004 -0.00096 1.93727 A15 1.93843 0.00000 -0.00027 0.00050 0.00021 1.93864 A16 2.07443 0.00002 -0.00070 -0.00102 -0.00159 2.07284 A17 2.07492 0.00001 -0.00019 0.00092 0.00059 2.07551 A18 2.04721 -0.00003 0.00153 0.00022 0.00175 2.04896 D1 -1.15219 -0.00001 0.00553 0.00546 0.01082 -1.14136 D2 1.15642 -0.00002 0.00561 0.00495 0.01040 1.16682 D3 0.42888 0.00001 0.00202 0.00364 0.00567 0.43454 D4 2.73748 0.00000 0.00210 0.00314 0.00525 2.74273 D5 -2.73658 -0.00001 0.00237 -0.00402 -0.00164 -2.73822 D6 -0.42798 -0.00002 0.00245 -0.00453 -0.00206 -0.43004 D7 -1.15801 0.00002 -0.00550 -0.00700 -0.01265 -1.17066 D8 1.15351 -0.00001 -0.00445 -0.00629 -0.01089 1.14263 D9 -2.72219 0.00004 -0.00058 0.00121 0.00064 -2.72155 D10 -0.41066 0.00001 0.00047 0.00192 0.00240 -0.40826 D11 0.40995 0.00000 0.00020 -0.00664 -0.00644 0.40351 D12 2.72147 -0.00003 0.00126 -0.00593 -0.00467 2.71680 D13 2.69345 0.00000 0.00162 -0.00082 0.00083 2.69428 D14 -0.00170 0.00001 -0.00031 -0.00117 -0.00146 -0.00316 D15 0.00158 0.00000 0.00098 -0.00015 0.00086 0.00244 D16 -2.69357 0.00000 -0.00095 -0.00050 -0.00142 -2.69499 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.027003 0.001800 NO RMS Displacement 0.006360 0.001200 NO Predicted change in Energy=-9.164228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:40 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 -1.011837 0.404293 0.006817 2 17 0 -1.014510 -1.908590 0.038213 3 17 0 -3.303156 0.425872 -0.001416 4 17 0 1.274651 0.428808 -0.043130 5 6 0 -1.010889 2.177046 0.734077 6 1 0 -1.929201 2.377463 1.268786 7 1 0 -0.082345 2.382244 1.249337 8 6 0 -1.023574 2.199875 -0.681645 9 1 0 -0.104102 2.419533 -1.206841 10 1 0 -1.951719 2.414195 -1.192685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313098 0.000000 3 Cl 2.291435 3.269432 0.000000 4 Cl 2.287164 3.272660 4.577997 0.000000 5 C 1.916132 4.144474 2.976919 2.980617 0.000000 6 H 2.515456 4.552056 2.703677 3.972788 1.081377 7 H 2.513981 4.554888 3.970566 2.706995 1.081569 8 C 1.923078 4.171062 2.967539 2.970895 1.415963 9 H 2.521535 4.594742 3.957484 2.686665 2.155974 10 H 2.522279 4.591290 2.683082 3.958877 2.157270 6 7 8 9 10 6 H 0.000000 7 H 1.846964 0.000000 8 C 2.157748 2.155890 0.000000 9 H 3.075952 2.456557 1.081439 0.000000 10 H 2.461848 3.075557 1.080995 1.847680 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.002369 -0.096292 0.002029 2 17 0 0.004124 2.216739 0.018321 3 17 0 2.288743 -0.121561 -0.026976 4 17 0 -2.289253 -0.117502 -0.026885 5 6 0 0.000619 -1.864273 0.740809 6 1 0 0.923472 -2.062664 1.268409 7 1 0 -0.923490 -2.064641 1.265849 8 6 0 0.000334 -1.896330 -0.674791 9 1 0 -0.924234 -2.117941 -1.190129 10 1 0 0.923442 -2.115444 -1.192873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7217357 1.3022228 0.7832924 Leave Link 202 at Sat Feb 6 19:32:40 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.3194000537 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 19:32:40 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:40 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:32:40 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76027302661 Leave Link 401 at Sat Feb 6 19:32:43 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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47893439609 DIIS: error= 6.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47893439609 IErMin= 1 ErrMin= 6.98D-04 ErrMax= 6.98D-04 EMaxC= 1.00D-01 BMatC= 5.54D-05 BMatP= 5.54D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=3.05D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47899676758 Delta-E= -0.000062371489 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47899676758 IErMin= 2 ErrMin= 2.18D-04 ErrMax= 2.18D-04 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 5.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: 0.165D-01 0.983D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.165D-01 0.984D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.95D-05 MaxDP=9.84D-04 DE=-6.24D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47898965606 Delta-E= 0.000007111517 Rises=F Damp=F DIIS: error= 6.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47899676758 IErMin= 2 ErrMin= 2.18D-04 ErrMax= 6.26D-04 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 2.00D-06 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01 Coeff-Com: -0.148D-01 0.772D+00 0.243D+00 Coeff-En: 0.000D+00 0.770D+00 0.230D+00 Coeff: -0.423D-02 0.770D+00 0.234D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=6.30D-04 DE= 7.11D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47899762442 Delta-E= -0.000007968358 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47899762442 IErMin= 2 ErrMin= 2.18D-04 ErrMax= 2.97D-04 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 2.00D-06 IDIUse=3 WtCom= 3.67D-01 WtEn= 6.33D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.186D-01 0.480D+00 0.231D+00 0.307D+00 Coeff-En: 0.000D+00 0.230D+00 0.177D+00 0.593D+00 Coeff: -0.684D-02 0.321D+00 0.197D+00 0.488D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=4.25D-04 DE=-7.97D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47899783003 Delta-E= -0.000000205610 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47899783003 IErMin= 2 ErrMin= 2.18D-04 ErrMax= 3.07D-04 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 2.00D-06 IDIUse=3 WtCom= 3.63D-01 WtEn= 6.37D-01 Coeff-Com: 0.668D-03-0.828D-01-0.879D-01 0.522D+00 0.648D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.484D+00 0.516D+00 Coeff: 0.243D-03-0.301D-01-0.319D-01 0.497D+00 0.564D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=2.47D-04 DE=-2.06D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47899970064 Delta-E= -0.000001870612 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47899970064 IErMin= 6 ErrMin= 5.60D-05 ErrMax= 5.60D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.592D-01 0.814D-02 0.118D+00 0.207D+00 0.725D+00 Coeff: 0.120D-02-0.592D-01 0.814D-02 0.118D+00 0.207D+00 0.725D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=5.58D-05 DE=-1.87D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47899977321 Delta-E= -0.000000072562 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47899977321 IErMin= 7 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.416D-02 0.205D-01-0.806D-01-0.770D-01 0.256D+00 Coeff-Com: 0.885D+00 Coeff: 0.341D-03-0.416D-02 0.205D-01-0.806D-01-0.770D-01 0.256D+00 Coeff: 0.885D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.12D-05 DE=-7.26D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47899977473 Delta-E= -0.000000001520 Rises=F Damp=F DIIS: error= 9.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47899977473 IErMin= 8 ErrMin= 9.07D-07 ErrMax= 9.07D-07 EMaxC= 1.00D-01 BMatC= 8.85D-11 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-04 0.735D-02 0.686D-02-0.517D-01-0.625D-01 0.122D-02 Coeff-Com: 0.404D+00 0.695D+00 Coeff: -0.291D-04 0.735D-02 0.686D-02-0.517D-01-0.625D-01 0.122D-02 Coeff: 0.404D+00 0.695D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=3.32D-06 DE=-1.52D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47899977491 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47899977491 IErMin= 9 ErrMin= 3.04D-07 ErrMax= 3.04D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 8.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-04 0.301D-02-0.270D-03-0.741D-02-0.102D-01-0.298D-01 Coeff-Com: 0.389D-01 0.213D+00 0.793D+00 Coeff: -0.519D-04 0.301D-02-0.270D-03-0.741D-02-0.102D-01-0.298D-01 Coeff: 0.389D-01 0.213D+00 0.793D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.98D-08 MaxDP=8.95D-07 DE=-1.86D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47899977493 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47899977493 IErMin=10 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04 0.275D-04-0.106D-02 0.415D-02 0.453D-02-0.950D-02 Coeff-Com: -0.324D-01-0.281D-01 0.202D+00 0.860D+00 Coeff: -0.129D-04 0.275D-04-0.106D-02 0.415D-02 0.453D-02-0.950D-02 Coeff: -0.324D-01-0.281D-01 0.202D+00 0.860D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=5.74D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47899977495 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 7.56D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47899977495 IErMin=11 ErrMin= 7.56D-08 ErrMax= 7.56D-08 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-05-0.624D-03-0.430D-03 0.341D-02 0.414D-02 0.222D-02 Coeff-Com: -0.226D-01-0.600D-01-0.865D-01 0.409D+00 0.751D+00 Coeff: 0.430D-05-0.624D-03-0.430D-03 0.341D-02 0.414D-02 0.222D-02 Coeff: -0.226D-01-0.600D-01-0.865D-01 0.409D+00 0.751D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=3.90D-07 DE=-2.27D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47899977493 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 4.42D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2953.47899977495 IErMin=12 ErrMin= 4.42D-08 ErrMax= 4.42D-08 EMaxC= 1.00D-01 BMatC= 8.02D-14 BMatP= 3.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-05-0.141D-03 0.239D-03-0.483D-03-0.380D-03 0.321D-02 Coeff-Com: 0.335D-02-0.326D-02-0.734D-01-0.145D+00 0.147D+00 0.107D+01 Coeff: 0.416D-05-0.141D-03 0.239D-03-0.483D-03-0.380D-03 0.321D-02 Coeff: 0.335D-02-0.326D-02-0.734D-01-0.145D+00 0.147D+00 0.107D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=3.22D-07 DE= 1.91D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47899977493 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -2953.47899977495 IErMin=13 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 1.97D-14 BMatP= 8.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-05 0.715D-04 0.224D-03-0.996D-03-0.113D-02 0.118D-02 Coeff-Com: 0.660D-02 0.113D-01-0.161D-01-0.153D+00-0.894D-01 0.479D+00 Coeff-Com: 0.762D+00 Coeff: 0.114D-05 0.715D-04 0.224D-03-0.996D-03-0.113D-02 0.118D-02 Coeff: 0.660D-02 0.113D-01-0.161D-01-0.153D+00-0.894D-01 0.479D+00 Coeff: 0.762D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.29D-09 MaxDP=1.33D-07 DE= 7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47899977 A.U. after 13 cycles Convg = 0.8290D-08 -V/T = 2.0039 KE= 2.942138393652D+03 PE=-8.512364724757D+03 EE= 1.883427931276D+03 Leave Link 502 at Sat Feb 6 19:33:01 2010, MaxMem= 33554432 cpu: 18.7 (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 19:33:02 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 19:33:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:33:07 2010, MaxMem= 33554432 cpu: 4.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-6.35868996D-03-2.02555775D+00 3.22441345D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000862939 0.000045599 -0.000538649 2 17 0.000121301 0.000063006 0.000183656 3 17 0.000293280 -0.000090620 -0.000035444 4 17 0.000090342 0.000023100 -0.000028456 5 6 0.000325578 -0.000076423 0.000382154 6 1 -0.000223928 0.000111197 0.000216585 7 1 0.000124298 0.000155610 0.000343811 8 6 0.000382453 -0.000361246 0.000047390 9 1 0.000051137 0.000052063 -0.000288147 10 1 -0.000301522 0.000077714 -0.000282899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862939 RMS 0.000274701 Leave Link 716 at Sat Feb 6 19:33:07 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 0.000710569 RMS 0.000194824 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 = .19482D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= 4.69D-07 DEPred=-9.16D-07 R=-5.11D-01 Trust test=-5.11D-01 RLast= 2.93D-02 DXMaxT set to 6.37D-01 Eigenvalues --- 0.00258 0.01567 0.01656 0.03140 0.03159 Eigenvalues --- 0.03335 0.04759 0.05266 0.07945 0.08502 Eigenvalues --- 0.09594 0.09939 0.11216 0.11809 0.13979 Eigenvalues --- 0.15941 0.18949 0.21675 0.24840 0.41966 Eigenvalues --- 0.47101 0.47378 0.47692 0.519761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.28878742D-06. DIIS coeffs: 2.87266 -6.78941 0.00000 2.38522 2.53153 Iteration 1 RMS(Cart)= 0.00747059 RMS(Int)= 0.00015932 Iteration 2 RMS(Cart)= 0.00003672 RMS(Int)= 0.00015574 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015574 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37112 -0.00006 -0.00007 -0.00044 -0.00051 4.37061 R2 4.33018 -0.00029 -0.00196 0.00298 0.00102 4.33121 R3 4.32211 0.00009 0.00083 -0.00207 -0.00124 4.32087 R4 3.62096 0.00024 0.00195 -0.00338 -0.00143 3.61954 R5 3.63409 -0.00026 -0.00126 0.00278 0.00151 3.63560 R6 2.04351 0.00032 0.00026 -0.00013 0.00013 2.04364 R7 2.04387 0.00030 0.00014 0.00033 0.00048 2.04435 R8 2.67578 0.00071 0.00150 -0.00015 0.00136 2.67714 R9 2.04362 0.00019 0.00022 -0.00009 0.00013 2.04375 R10 2.04278 0.00041 0.00047 -0.00041 0.00007 2.04285 A1 1.57911 -0.00010 0.00035 -0.00114 -0.00086 1.57825 A2 1.58297 0.00002 -0.00094 0.00132 0.00034 1.58331 A3 2.73871 -0.00049 0.00480 -0.01489 -0.01007 2.72864 A4 2.78896 0.00028 -0.00526 0.01482 0.00964 2.79860 A5 1.56394 0.00014 -0.00003 0.00185 0.00192 1.56586 A6 1.55461 0.00010 0.00215 -0.00448 -0.00250 1.55211 A7 1.56867 -0.00003 -0.00076 0.00356 0.00267 1.57135 A8 1.55907 -0.00005 -0.00019 0.00003 -0.00004 1.55903 A9 1.93769 0.00005 0.00054 0.00020 0.00070 1.93839 A10 1.93560 0.00022 0.00076 -0.00063 0.00018 1.93578 A11 2.04691 -0.00018 -0.00087 -0.00023 -0.00110 2.04581 A12 2.07578 0.00008 -0.00015 0.00084 0.00035 2.07613 A13 2.07254 0.00012 0.00110 -0.00126 0.00017 2.07271 A14 1.93727 0.00008 0.00074 -0.00057 0.00012 1.93739 A15 1.93864 -0.00007 0.00000 0.00106 0.00111 1.93975 A16 2.07284 0.00004 0.00085 -0.00081 -0.00026 2.07258 A17 2.07551 0.00004 -0.00004 0.00049 0.00076 2.07627 A18 2.04896 -0.00010 -0.00131 0.00080 -0.00051 2.04845 D1 -1.14136 -0.00007 -0.00502 0.00853 0.00391 -1.13746 D2 1.16682 -0.00008 -0.00508 0.00783 0.00315 1.16997 D3 0.43454 0.00001 -0.00378 0.00989 0.00609 0.44064 D4 2.74273 0.00000 -0.00384 0.00920 0.00534 2.74806 D5 -2.73822 -0.00003 -0.00010 -0.00233 -0.00247 -2.74070 D6 -0.43004 -0.00004 -0.00016 -0.00303 -0.00323 -0.43327 D7 -1.17066 0.00011 0.00454 -0.01031 -0.00544 -1.17610 D8 1.14263 -0.00002 0.00338 -0.00878 -0.00506 1.13757 D9 -2.72155 0.00014 -0.00133 0.00619 0.00483 -2.71672 D10 -0.40826 0.00002 -0.00250 0.00773 0.00520 -0.40305 D11 0.40351 0.00004 0.00189 -0.00642 -0.00455 0.39896 D12 2.71680 -0.00009 0.00073 -0.00489 -0.00417 2.71263 D13 2.69428 -0.00001 -0.00114 0.00043 -0.00077 2.69351 D14 -0.00316 0.00004 0.00038 -0.00094 -0.00061 -0.00376 D15 0.00244 -0.00002 -0.00111 0.00207 0.00090 0.00334 D16 -2.69499 0.00003 0.00042 0.00071 0.00106 -2.69393 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.031550 0.001800 NO RMS Displacement 0.007488 0.001200 NO Predicted change in Energy=-4.556492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:07 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 -1.010846 0.404378 0.005060 2 17 0 -1.015139 -1.907908 0.054909 3 17 0 -3.302636 0.425272 -0.015388 4 17 0 1.274765 0.427466 -0.054701 5 6 0 -1.010678 2.174911 0.735731 6 1 0 -1.928427 2.374130 1.271988 7 1 0 -0.081934 2.379787 1.251288 8 6 0 -1.024291 2.201864 -0.680631 9 1 0 -0.105040 2.423404 -1.205562 10 1 0 -1.952456 2.417435 -1.191183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.312827 0.000000 3 Cl 2.291977 3.268228 0.000000 4 Cl 2.286508 3.272559 4.577570 0.000000 5 C 1.915376 4.139196 2.979679 2.983554 0.000000 6 H 2.515350 4.544362 2.709951 3.976185 1.081446 7 H 2.513603 4.548243 3.974609 2.712526 1.081822 8 C 1.923879 4.175084 2.964741 2.970847 1.416683 9 H 2.522411 4.601883 3.953943 2.685538 2.156512 10 H 2.523891 4.597814 2.678468 3.958096 2.158416 6 7 8 9 10 6 H 0.000000 7 H 1.846618 0.000000 8 C 2.158671 2.156850 0.000000 9 H 3.076593 2.457346 1.081505 0.000000 10 H 2.463669 3.076676 1.081030 1.847482 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.003101 -0.096559 0.002619 2 17 0 0.005043 2.216139 0.025595 3 17 0 2.288397 -0.121309 -0.037177 4 17 0 -2.289171 -0.116727 -0.037328 5 6 0 0.000370 -1.858502 0.753760 6 1 0 0.922384 -2.052942 1.284427 7 1 0 -0.924226 -2.055921 1.279581 8 6 0 0.001808 -1.901891 -0.662258 9 1 0 -0.922233 -2.128047 -1.176706 10 1 0 0.925246 -2.124831 -1.178191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7217245 1.3021257 0.7834925 Leave Link 202 at Sat Feb 6 19:33:07 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.3216326825 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 19:33:07 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:07 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:33:07 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76026734498 Leave Link 401 at Sat Feb 6 19:33:09 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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47892807740 DIIS: error= 8.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47892807740 IErMin= 1 ErrMin= 8.47D-04 ErrMax= 8.47D-04 EMaxC= 1.00D-01 BMatC= 6.64D-05 BMatP= 6.64D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=3.42D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47900398923 Delta-E= -0.000075911829 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47900398923 IErMin= 2 ErrMin= 1.92D-04 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 6.64D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: 0.111D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.111D-01 0.989D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.24D-05 MaxDP=1.09D-03 DE=-7.59D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47898863189 Delta-E= 0.000015357341 Rises=F Damp=F DIIS: error= 9.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47900398923 IErMin= 2 ErrMin= 1.92D-04 ErrMax= 9.68D-04 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 2.37D-06 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: -0.190D-01 0.824D+00 0.195D+00 Coeff-En: 0.000D+00 0.834D+00 0.166D+00 Coeff: -0.462D-02 0.831D+00 0.173D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=6.31D-04 DE= 1.54D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47900661350 Delta-E= -0.000017981605 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47900661350 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 8.98D-07 BMatP= 2.37D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.180D-01 0.461D+00 0.123D+00 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.180D-01 0.460D+00 0.122D+00 0.436D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.76D-04 DE=-1.80D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47900751014 Delta-E= -0.000000896640 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47900751014 IErMin= 5 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 8.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.112D+00-0.228D-01 0.984D-01 0.103D+01 Coeff: 0.191D-02-0.112D+00-0.228D-01 0.984D-01 0.103D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=7.10D-06 MaxDP=8.28D-05 DE=-8.97D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47900760516 Delta-E= -0.000000095019 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47900760516 IErMin= 6 ErrMin= 3.93D-06 ErrMax= 3.93D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.446D-01-0.115D-01 0.340D-02 0.233D+00 0.819D+00 Coeff: 0.117D-02-0.446D-01-0.115D-01 0.340D-02 0.233D+00 0.819D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.95D-05 DE=-9.50D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47900761137 Delta-E= -0.000000006215 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47900761137 IErMin= 7 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 6.43D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-04 0.882D-02-0.434D-03-0.282D-01-0.169D+00 0.379D+00 Coeff-Com: 0.809D+00 Coeff: 0.615D-04 0.882D-02-0.434D-03-0.282D-01-0.169D+00 0.379D+00 Coeff: 0.809D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.14D-05 DE=-6.21D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47900761342 Delta-E= -0.000000002051 Rises=F Damp=F DIIS: error= 8.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47900761342 IErMin= 8 ErrMin= 8.31D-07 ErrMax= 8.31D-07 EMaxC= 1.00D-01 BMatC= 9.20D-11 BMatP= 6.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-04 0.835D-02 0.127D-02-0.135D-01-0.861D-01 0.759D-01 Coeff-Com: 0.338D+00 0.676D+00 Coeff: -0.944D-04 0.835D-02 0.127D-02-0.135D-01-0.861D-01 0.759D-01 Coeff: 0.338D+00 0.676D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=3.45D-06 DE=-2.05D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47900761364 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47900761364 IErMin= 9 ErrMin= 5.49D-07 ErrMax= 5.49D-07 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 9.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-04 0.135D-02 0.719D-03 0.472D-03 0.682D-02-0.531D-01 Coeff-Com: -0.511D-01 0.212D+00 0.883D+00 Coeff: -0.562D-04 0.135D-02 0.719D-03 0.472D-03 0.682D-02-0.531D-01 Coeff: -0.511D-01 0.212D+00 0.883D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.62D-06 DE=-2.24D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47900761372 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47900761372 IErMin=10 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 5.25D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-05-0.163D-02-0.429D-03 0.358D-02 0.197D-01-0.272D-01 Coeff-Com: -0.866D-01-0.121D+00 0.138D+00 0.108D+01 Coeff: 0.782D-05-0.163D-02-0.429D-03 0.358D-02 0.197D-01-0.272D-01 Coeff: -0.866D-01-0.121D+00 0.138D+00 0.108D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=2.10D-06 DE=-7.55D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47900761377 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47900761377 IErMin=11 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 5.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.107D-02-0.331D-03 0.140D-02 0.633D-02 0.301D-02 Coeff-Com: -0.249D-01-0.106D+00-0.175D+00 0.494D+00 0.803D+00 Coeff: 0.179D-04-0.107D-02-0.331D-03 0.140D-02 0.633D-02 0.301D-02 Coeff: -0.249D-01-0.106D+00-0.175D+00 0.494D+00 0.803D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=1.00D-06 DE=-4.55D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47900761376 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2953.47900761377 IErMin=12 ErrMin= 8.96D-08 ErrMax= 8.96D-08 EMaxC= 1.00D-01 BMatC= 5.03D-13 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-05 0.304D-04 0.922D-04-0.492D-03-0.263D-02 0.796D-02 Coeff-Com: 0.124D-01-0.188D-02-0.913D-01-0.119D+00 0.246D+00 0.949D+00 Coeff: 0.494D-05 0.304D-04 0.922D-04-0.492D-03-0.263D-02 0.796D-02 Coeff: 0.124D-01-0.188D-02-0.913D-01-0.119D+00 0.246D+00 0.949D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=4.62D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47900761377 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.79D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.47900761377 IErMin=13 ErrMin= 3.79D-08 ErrMax= 3.79D-08 EMaxC= 1.00D-01 BMatC= 8.31D-14 BMatP= 5.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-06 0.160D-03 0.489D-04-0.290D-03-0.193D-02 0.256D-02 Coeff-Com: 0.802D-02 0.142D-01-0.709D-02-0.110D+00-0.281D-01 0.313D+00 Coeff-Com: 0.809D+00 Coeff: -0.368D-06 0.160D-03 0.489D-04-0.290D-03-0.193D-02 0.256D-02 Coeff: 0.802D-02 0.142D-01-0.709D-02-0.110D+00-0.281D-01 0.313D+00 Coeff: 0.809D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.90D-09 MaxDP=1.13D-07 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47900761 A.U. after 13 cycles Convg = 0.8897D-08 -V/T = 2.0039 KE= 2.942135872308D+03 PE=-8.512366189124D+03 EE= 1.883429676519D+03 Leave Link 502 at Sat Feb 6 19:33:28 2010, MaxMem= 33554432 cpu: 18.6 (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 19:33:28 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 19:33:28 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 19:33:33 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-7.64319096D-03-2.02498372D+00 4.41202612D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001138290 0.000087295 -0.000575110 2 17 0.000160600 0.000003917 0.000242492 3 17 0.000355527 -0.000072403 -0.000020120 4 17 0.000115564 0.000096021 -0.000063804 5 6 0.000402104 -0.000064299 -0.000021258 6 1 -0.000261798 0.000058162 0.000155297 7 1 0.000042342 0.000101310 0.000221250 8 6 0.000555018 -0.000261295 0.000444202 9 1 0.000048897 0.000030248 -0.000224387 10 1 -0.000279964 0.000021043 -0.000158561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138290 RMS 0.000312621 Leave Link 716 at Sat Feb 6 19:33:34 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 0.000539657 RMS 0.000168595 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 = .16860D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -7.84D-06 DEPred=-4.56D-06 R= 1.72D+00 SS= 1.41D+00 RLast= 2.19D-02 DXNew= 1.0721D+00 6.5691D-02 Trust test= 1.72D+00 RLast= 2.19D-02 DXMaxT set to 6.37D-01 Eigenvalues --- -0.22898 0.00000 0.00754 0.01769 0.03147 Eigenvalues --- 0.03167 0.03497 0.03751 0.05286 0.07932 Eigenvalues --- 0.08959 0.09889 0.10084 0.10893 0.12858 Eigenvalues --- 0.14160 0.15604 0.19171 0.23635 0.26894 Eigenvalues --- 0.42374 0.47026 0.47382 0.475941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is -2.29D-01 should be greater than 0.000000 Eigenvector: R8 A4 R4 A11 R5 1 0.61718 -0.28222 0.24237 -0.19187 -0.18349 A8 A13 R7 A18 R10 1 0.18234 0.17543 0.17289 -0.16520 0.16174 Eigenvalue 2 is 1.58D-06 Eigenvector: A3 A4 D9 D10 D3 1 0.49665 -0.45997 -0.30342 -0.29066 -0.28083 D4 D12 D6 D11 A5 1 -0.24413 0.17314 0.16085 0.16038 -0.14086 Use linear search instead of GDIIS. RFO step: Lambda=-5.53008249D-04 EMin= 2.28978415D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.637) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.17213529 RMS(Int)= 0.03357083 Iteration 2 RMS(Cart)= 0.04140651 RMS(Int)= 0.01493544 Iteration 3 RMS(Cart)= 0.02334938 RMS(Int)= 0.01020257 Iteration 4 RMS(Cart)= 0.00058202 RMS(Int)= 0.01017148 Iteration 5 RMS(Cart)= 0.00006730 RMS(Int)= 0.01017143 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.01017143 Iteration 7 RMS(Cart)= 0.00000014 RMS(Int)= 0.01017143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37061 0.00000 0.00000 -0.02246 -0.02246 4.34815 R2 4.33121 -0.00036 0.00000 -0.01377 -0.01377 4.31744 R3 4.32087 0.00012 0.00000 -0.01563 -0.01563 4.30525 R4 3.61954 0.00013 0.00000 -0.02567 -0.02580 3.59374 R5 3.63560 -0.00025 0.00000 0.00974 0.00948 3.64508 R6 2.04364 0.00031 0.00000 0.01634 0.01634 2.05998 R7 2.04435 0.00016 0.00000 0.02655 0.02655 2.07089 R8 2.67714 0.00016 0.00000 0.07301 0.07353 2.75067 R9 2.04375 0.00016 0.00000 0.01112 0.01112 2.05487 R10 2.04285 0.00032 0.00000 0.01830 0.01830 2.06115 A1 1.57825 -0.00007 0.00000 -0.01777 0.02899 1.60724 A2 1.58331 0.00012 0.00000 -0.01291 0.00284 1.58615 A3 2.72864 -0.00054 0.00000 -0.32150 -0.31310 2.41554 A4 2.79860 0.00048 0.00000 0.29779 0.28944 3.08804 A5 1.56586 0.00011 0.00000 0.09089 0.10817 1.67403 A6 1.55211 0.00011 0.00000 -0.05629 -0.03230 1.51981 A7 1.57135 -0.00010 0.00000 0.06714 0.07427 1.64561 A8 1.55903 -0.00017 0.00000 -0.00525 -0.00634 1.55269 A9 1.93839 -0.00004 0.00000 0.03233 0.03300 1.97139 A10 1.93578 0.00018 0.00000 0.03509 0.03419 1.96996 A11 2.04581 -0.00010 0.00000 -0.05996 -0.06021 1.98560 A12 2.07613 0.00008 0.00000 0.00400 0.01669 2.09282 A13 2.07271 0.00004 0.00000 0.03352 0.02028 2.09299 A14 1.93739 0.00009 0.00000 0.01825 0.02038 1.95777 A15 1.93975 -0.00014 0.00000 0.04366 0.04128 1.98103 A16 2.07258 0.00004 0.00000 0.01104 0.01607 2.08865 A17 2.07627 -0.00002 0.00000 0.02329 0.01847 2.09474 A18 2.04845 -0.00003 0.00000 -0.04612 -0.04639 2.00206 D1 -1.13746 -0.00006 0.00000 0.01493 0.00158 -1.13588 D2 1.16997 -0.00007 0.00000 -0.00927 -0.02267 1.14730 D3 0.44064 0.00002 0.00000 0.17433 0.16700 0.60764 D4 2.74806 0.00001 0.00000 0.15013 0.14275 2.89081 D5 -2.74070 -0.00009 0.00000 -0.08220 -0.07381 -2.81451 D6 -0.43327 -0.00010 0.00000 -0.10640 -0.09806 -0.53133 D7 -1.17610 0.00014 0.00000 -0.04836 -0.05035 -1.22645 D8 1.13757 0.00005 0.00000 -0.05795 -0.05971 1.07785 D9 -2.71672 0.00009 0.00000 0.19300 0.19344 -2.52328 D10 -0.40305 0.00000 0.00000 0.18340 0.18408 -0.21897 D11 0.39896 0.00001 0.00000 -0.10140 -0.10544 0.29353 D12 2.71263 -0.00008 0.00000 -0.11099 -0.11480 2.59783 D13 2.69351 0.00001 0.00000 -0.04416 -0.04254 2.65097 D14 -0.00376 0.00003 0.00000 -0.00368 -0.00218 -0.00594 D15 0.00334 -0.00001 0.00000 0.02511 0.02675 0.03009 D16 -2.69393 0.00001 0.00000 0.06559 0.06711 -2.62682 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.924655 0.001800 NO RMS Displacement 0.227956 0.001200 NO Predicted change in Energy=-6.488153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:34 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 -1.016920 0.408189 -0.052264 2 17 0 -1.000648 -1.814034 0.544215 3 17 0 -3.265725 0.370123 -0.453815 4 17 0 1.234186 0.367440 -0.400456 5 6 0 -0.998455 2.109075 0.798150 6 1 0 -1.895284 2.299228 1.387934 7 1 0 -0.065104 2.305302 1.337855 8 6 0 -1.040965 2.241726 -0.650763 9 1 0 -0.137227 2.508082 -1.193648 10 1 0 -1.970539 2.525608 -1.145696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.300940 0.000000 3 Cl 2.284692 3.301088 0.000000 4 Cl 2.278240 3.262777 4.500229 0.000000 5 C 1.901725 3.931319 3.119596 3.074840 0.000000 6 H 2.534111 4.293153 2.998598 4.089466 1.090094 7 H 2.537207 4.298143 4.147164 2.909500 1.095870 8 C 1.928896 4.228332 2.913974 2.958364 1.455594 9 H 2.546796 4.737758 3.860793 2.663133 2.206395 10 H 2.566797 4.756992 2.608125 3.934887 2.212913 6 7 8 9 10 6 H 0.000000 7 H 1.830875 0.000000 8 C 2.211211 2.216066 0.000000 9 H 3.130327 2.540635 1.087388 0.000000 10 H 2.544836 3.138031 1.090713 1.834023 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.006018 -0.101845 0.022358 2 17 0 -0.089599 2.186286 0.245157 3 17 0 2.260266 -0.055431 -0.346468 4 17 0 -2.237822 -0.193442 -0.361266 5 6 0 0.021993 -1.640116 1.140403 6 1 0 0.912116 -1.701209 1.766704 7 1 0 -0.915659 -1.776163 1.691067 8 6 0 0.097666 -2.006831 -0.266205 9 1 0 -0.786472 -2.388373 -0.771317 10 1 0 1.045192 -2.336931 -0.693852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6787629 1.2893366 0.8095930 Leave Link 202 at Sat Feb 6 19:33:34 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.3879009731 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 19:33:34 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:34 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 19:33:34 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.75786620093 Leave Link 401 at Sat Feb 6 19:33:36 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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.40637781043 DIIS: error= 2.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.40637781043 IErMin= 1 ErrMin= 2.47D-02 ErrMax= 2.47D-02 EMaxC= 1.00D-01 BMatC= 6.31D-02 BMatP= 6.31D-02 IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.53D-02 MaxDP=1.62D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2952.00813956915 Delta-E= 1.398238241278 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.13D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2953.40637781043 IErMin= 1 ErrMin= 2.47D-02 ErrMax= 2.13D-01 EMaxC= 1.00D+00 BMatC= 2.45D+00 BMatP= 6.31D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D+00 0.212D-01 Coeff: 0.979D+00 0.212D-01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.95D-03 MaxDP=8.89D-02 DE= 1.40D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.44360475394 Delta-E= -1.435465184792 Rises=F Damp=F DIIS: error= 3.22D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2953.44360475394 IErMin= 1 ErrMin= 2.47D-02 ErrMax= 3.22D-02 EMaxC= 1.00D+00 BMatC= 5.71D-02 BMatP= 6.31D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-01 0.113D+00 0.794D+00 Coeff: 0.932D-01 0.113D+00 0.794D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.44D-03 MaxDP=3.08D-02 DE=-1.44D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47504796318 Delta-E= -0.031443209234 Rises=F Damp=F DIIS: error= 8.11D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47504796318 IErMin= 4 ErrMin= 8.11D-03 ErrMax= 8.11D-03 EMaxC= 1.00D+00 BMatC= 4.18D-03 BMatP= 5.71D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.184D-01 0.281D+00 0.703D+00 Coeff: -0.222D-02 0.184D-01 0.281D+00 0.703D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=9.17D-04 MaxDP=1.43D-02 DE=-3.14D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47709771255 Delta-E= -0.002049749367 Rises=F Damp=F DIIS: error= 3.56D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47709771255 IErMin= 5 ErrMin= 3.56D-03 ErrMax= 3.56D-03 EMaxC= 1.00D+00 BMatC= 9.52D-04 BMatP= 4.18D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02-0.363D-02 0.823D-01 0.420D+00 0.506D+00 Coeff: -0.510D-02-0.363D-02 0.823D-01 0.420D+00 0.506D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.74D-04 MaxDP=9.17D-03 DE=-2.05D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47816279583 Delta-E= -0.001065083281 Rises=F Damp=F DIIS: error= 8.15D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47816279583 IErMin= 6 ErrMin= 8.15D-04 ErrMax= 8.15D-04 EMaxC= 1.00D+00 BMatC= 4.63D-05 BMatP= 9.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02-0.122D-02 0.247D-01 0.365D-01 0.717D-01 0.870D+00 Coeff: -0.191D-02-0.122D-02 0.247D-01 0.365D-01 0.717D-01 0.870D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=1.31D-03 DE=-1.07D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47821491262 Delta-E= -0.000052116792 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47821491262 IErMin= 7 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D+00 BMatC= 4.94D-06 BMatP= 4.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-03 0.333D-03-0.836D-02-0.101D+00-0.107D+00 0.450D+00 Coeff-Com: 0.765D+00 Coeff: 0.369D-03 0.333D-03-0.836D-02-0.101D+00-0.107D+00 0.450D+00 Coeff: 0.765D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=8.51D-05 MaxDP=8.73D-04 DE=-5.21D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47822971262 Delta-E= -0.000014799997 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47822971262 IErMin= 8 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D+00 BMatC= 1.22D-06 BMatP= 4.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03 0.230D-03-0.650D-02-0.105D-01-0.140D-01-0.641D-01 Coeff-Com: 0.940D-01 0.100D+01 Coeff: 0.271D-03 0.230D-03-0.650D-02-0.105D-01-0.140D-01-0.641D-01 Coeff: 0.940D-01 0.100D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=3.98D-05 MaxDP=5.99D-04 DE=-1.48D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47823320095 Delta-E= -0.000003488337 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47823320095 IErMin= 9 ErrMin= 6.81D-05 ErrMax= 6.81D-05 EMaxC= 1.00D+00 BMatC= 1.43D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-05 0.171D-04 0.368D-03 0.172D-01 0.184D-01-0.121D+00 Coeff-Com: -0.142D+00 0.303D+00 0.923D+00 Coeff: 0.440D-05 0.171D-04 0.368D-03 0.172D-01 0.184D-01-0.121D+00 Coeff: -0.142D+00 0.303D+00 0.923D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=3.95D-04 DE=-3.49D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47823413032 Delta-E= -0.000000929363 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47823413032 IErMin=10 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D+00 BMatC= 2.00D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-04-0.505D-04 0.139D-02 0.597D-02 0.735D-02-0.146D-01 Coeff-Com: -0.461D-01-0.120D+00 0.167D+00 0.998D+00 Coeff: -0.604D-04-0.505D-04 0.139D-02 0.597D-02 0.735D-02-0.146D-01 Coeff: -0.461D-01-0.120D+00 0.167D+00 0.998D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.13D-04 DE=-9.29D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47823434700 Delta-E= -0.000000216683 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47823434700 IErMin=11 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D+00 BMatC= 9.46D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04-0.198D-04 0.450D-03-0.383D-02-0.377D-02 0.340D-01 Coeff-Com: 0.258D-01-0.153D+00-0.196D+00 0.504D+00 0.793D+00 Coeff: -0.123D-04-0.198D-04 0.450D-03-0.383D-02-0.377D-02 0.340D-01 Coeff: 0.258D-01-0.153D+00-0.196D+00 0.504D+00 0.793D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=1.10D-04 DE=-2.17D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47823440371 Delta-E= -0.000000056712 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47823440371 IErMin=12 ErrMin= 6.53D-06 ErrMax= 6.53D-06 EMaxC= 1.00D+00 BMatC= 3.37D-09 BMatP= 9.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.944D-06 0.400D-05-0.240D-03-0.173D-02-0.219D-02 0.124D-01 Coeff-Com: 0.165D-01-0.768D-02-0.139D+00-0.128D+00 0.382D+00 0.869D+00 Coeff: 0.944D-06 0.400D-05-0.240D-03-0.173D-02-0.219D-02 0.124D-01 Coeff: 0.165D-01-0.768D-02-0.139D+00-0.128D+00 0.382D+00 0.869D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=6.12D-05 DE=-5.67D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47823441600 Delta-E= -0.000000012286 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.47823441600 IErMin=13 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D+00 BMatC= 6.24D-10 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-05 0.345D-05-0.893D-04-0.205D-03-0.453D-03-0.676D-03 Coeff-Com: 0.298D-03 0.171D-01-0.217D-02-0.839D-01-0.329D-01 0.233D+00 Coeff-Com: 0.870D+00 Coeff: 0.398D-05 0.345D-05-0.893D-04-0.205D-03-0.453D-03-0.676D-03 Coeff: 0.298D-03 0.171D-01-0.217D-02-0.839D-01-0.329D-01 0.233D+00 Coeff: 0.870D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=8.69D-06 DE=-1.23D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47823441677 Delta-E= -0.000000000776 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.47823441677 IErMin=14 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D+00 BMatC= 1.26D-10 BMatP= 6.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-05 0.122D-05-0.223D-04 0.249D-03 0.182D-03-0.251D-02 Coeff-Com: -0.264D-02 0.110D-01 0.192D-01-0.284D-01-0.742D-01 0.471D-02 Coeff-Com: 0.476D+00 0.596D+00 Coeff: 0.147D-05 0.122D-05-0.223D-04 0.249D-03 0.182D-03-0.251D-02 Coeff: -0.264D-02 0.110D-01 0.192D-01-0.284D-01-0.742D-01 0.471D-02 Coeff: 0.476D+00 0.596D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=2.92D-06 DE=-7.76D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.47823441691 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 7.60D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.47823441691 IErMin=15 ErrMin= 7.60D-07 ErrMax= 7.60D-07 EMaxC= 1.00D+00 BMatC= 3.25D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-06-0.204D-06 0.702D-05 0.146D-03 0.192D-03-0.621D-03 Coeff-Com: -0.881D-03-0.109D-02 0.738D-02 0.138D-01-0.176D-01-0.669D-01 Coeff-Com: -0.367D-01 0.186D+00 0.916D+00 Coeff: -0.219D-06-0.204D-06 0.702D-05 0.146D-03 0.192D-03-0.621D-03 Coeff: -0.881D-03-0.109D-02 0.738D-02 0.138D-01-0.176D-01-0.669D-01 Coeff: -0.367D-01 0.186D+00 0.916D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.20D-06 DE=-1.36D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.47823441694 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.47823441694 IErMin=16 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D+00 BMatC= 5.59D-13 BMatP= 3.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-07-0.641D-07 0.193D-05-0.386D-04-0.401D-04 0.245D-03 Coeff-Com: 0.276D-03-0.503D-03-0.222D-02-0.211D-03 0.850D-02 0.678D-02 Coeff-Com: -0.338D-01-0.715D-01-0.120D+00 0.121D+01 Coeff: -0.534D-07-0.641D-07 0.193D-05-0.386D-04-0.401D-04 0.245D-03 Coeff: 0.276D-03-0.503D-03-0.222D-02-0.211D-03 0.850D-02 0.678D-02 Coeff: -0.338D-01-0.715D-01-0.120D+00 0.121D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=8.93D-07 DE=-3.14D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.47823441694 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.16D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -2953.47823441694 IErMin=17 ErrMin= 7.16D-08 ErrMax= 7.16D-08 EMaxC= 1.00D+00 BMatC= 7.15D-14 BMatP= 5.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-07 0.640D-07-0.273D-05-0.114D-04-0.179D-04 0.131D-04 Coeff-Com: 0.635D-04 0.361D-03-0.593D-03-0.251D-02-0.168D-03 0.109D-01 Coeff-Com: 0.223D-01 0.435D-02-0.120D+00-0.622D+00 0.171D+01 Coeff: 0.480D-07 0.640D-07-0.273D-05-0.114D-04-0.179D-04 0.131D-04 Coeff: 0.635D-04 0.361D-03-0.593D-03-0.251D-02-0.168D-03 0.109D-01 Coeff: 0.223D-01 0.435D-02-0.120D+00-0.622D+00 0.171D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=7.32D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -2953.47823441695 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2953.47823441695 IErMin=18 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D+00 BMatC= 5.91D-15 BMatP= 7.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.82D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.12D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.13D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.441D-05 0.454D-05-0.265D-04-0.319D-04 0.667D-04 0.338D-03 Coeff-Com: 0.413D-04-0.111D-02-0.151D-02 0.354D-02 0.809D-02 0.166D-01 Coeff-Com: -0.127D+00-0.932D-01 0.119D+01 Coeff: 0.441D-05 0.454D-05-0.265D-04-0.319D-04 0.667D-04 0.338D-03 Coeff: 0.413D-04-0.111D-02-0.151D-02 0.354D-02 0.809D-02 0.166D-01 Coeff: -0.127D+00-0.932D-01 0.119D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.10D-07 DE=-1.41D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -2953.47823441695 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 4.15D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2953.47823441695 IErMin=16 ErrMin= 4.15D-09 ErrMax= 4.15D-09 EMaxC= 1.00D+00 BMatC= 1.55D-15 BMatP= 5.91D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.09D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.909D-07 0.273D-05 0.935D-06-0.224D-04 0.137D-04 0.143D-03 Coeff-Com: 0.232D-04-0.537D-03-0.123D-02-0.253D-03 0.521D-02 0.339D-01 Coeff-Com: -0.107D+00 0.920D-01 0.978D+00 Coeff: -0.909D-07 0.273D-05 0.935D-06-0.224D-04 0.137D-04 0.143D-03 Coeff: 0.232D-04-0.537D-03-0.123D-02-0.253D-03 0.521D-02 0.339D-01 Coeff: -0.107D+00 0.920D-01 0.978D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.28D-09 MaxDP=1.82D-08 DE= 8.19D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47823442 A.U. after 19 cycles Convg = 0.1280D-08 -V/T = 2.0039 KE= 2.941992418991D+03 PE=-8.512233015382D+03 EE= 1.883374461002D+03 Leave Link 502 at Sat Feb 6 19:34:02 2010, MaxMem= 33554432 cpu: 26.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:34:03 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 19:34:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:34:09 2010, MaxMem= 33554432 cpu: 5.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.00043800D-02-1.96490109D+00 3.95933912D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000850881 0.001657294 -0.001594229 2 17 -0.000938682 -0.002628933 0.002452771 3 17 0.001119941 -0.000685602 0.001428677 4 17 -0.000918932 0.001442049 -0.000270104 5 6 0.001882968 0.005667204 -0.016085025 6 1 0.000698409 -0.002813342 -0.005608427 7 1 -0.004733924 -0.003947574 -0.007465537 8 6 0.000720978 0.006847417 0.014799103 9 1 -0.000639324 -0.001851136 0.005526355 10 1 0.003659448 -0.003687377 0.006816416 ------------------------------------------------------------------- Cartesian Forces: Max 0.016085025 RMS 0.005256129 Leave Link 716 at Sat Feb 6 19:34:09 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 0.026622496 RMS 0.004951160 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 = .49512D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 14 13 DE= 7.73D-04 DEPred=-6.49D-05 R=-1.19D+01 Trust test=-1.19D+01 RLast= 6.27D-01 DXMaxT set to 3.19D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.79725. Iteration 1 RMS(Cart)= 0.15949590 RMS(Int)= 0.01861155 Iteration 2 RMS(Cart)= 0.02759452 RMS(Int)= 0.00237027 Iteration 3 RMS(Cart)= 0.00119579 RMS(Int)= 0.00155593 Iteration 4 RMS(Cart)= 0.00002006 RMS(Int)= 0.00155591 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00155591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34815 0.00317 0.01791 0.00000 0.01791 4.36606 R2 4.31744 -0.00134 0.01097 0.00000 0.01097 4.32842 R3 4.30525 -0.00089 0.01246 0.00000 0.01246 4.31771 R4 3.59374 -0.00406 0.02057 0.00000 0.02057 3.61430 R5 3.64508 0.00302 -0.00756 0.00000 -0.00753 3.63755 R6 2.05998 -0.00410 -0.01303 0.00000 -0.01303 2.04695 R7 2.07089 -0.00841 -0.02116 0.00000 -0.02116 2.04973 R8 2.75067 -0.02662 -0.05862 0.00000 -0.05865 2.69202 R9 2.05487 -0.00375 -0.00886 0.00000 -0.00886 2.04600 R10 2.06115 -0.00717 -0.01459 0.00000 -0.01459 2.04656 A1 1.60724 -0.00070 -0.02311 0.00000 -0.03046 1.57678 A2 1.58615 0.00218 -0.00227 0.00000 -0.00490 1.58126 A3 2.41554 0.00039 0.24962 0.00000 0.24917 2.66471 A4 3.08804 0.00750 -0.23076 0.00000 -0.23033 2.85771 A5 1.67403 -0.00060 -0.08624 0.00000 -0.08902 1.58501 A6 1.51981 0.00280 0.02575 0.00000 0.02226 1.54206 A7 1.64561 -0.00167 -0.05921 0.00000 -0.06076 1.58486 A8 1.55269 -0.00179 0.00505 0.00000 0.00490 1.55759 A9 1.97139 -0.00366 -0.02631 0.00000 -0.02647 1.94493 A10 1.96996 -0.00344 -0.02725 0.00000 -0.02705 1.94291 A11 1.98560 0.00466 0.04800 0.00000 0.04804 2.03364 A12 2.09282 -0.00127 -0.01330 0.00000 -0.01490 2.07792 A13 2.09299 -0.00367 -0.01617 0.00000 -0.01449 2.07850 A14 1.95777 -0.00086 -0.01625 0.00000 -0.01651 1.94126 A15 1.98103 -0.00204 -0.03291 0.00000 -0.03261 1.94842 A16 2.08865 -0.00096 -0.01281 0.00000 -0.01392 2.07472 A17 2.09474 -0.00247 -0.01472 0.00000 -0.01364 2.08110 A18 2.00206 0.00350 0.03698 0.00000 0.03703 2.03909 D1 -1.13588 0.00054 -0.00126 0.00000 0.00013 -1.13575 D2 1.14730 0.00063 0.01807 0.00000 0.01947 1.16677 D3 0.60764 -0.00110 -0.13314 0.00000 -0.13203 0.47561 D4 2.89081 -0.00101 -0.11381 0.00000 -0.11268 2.77813 D5 -2.81451 -0.00094 0.05885 0.00000 0.05794 -2.75657 D6 -0.53133 -0.00085 0.07818 0.00000 0.07728 -0.45405 D7 -1.22645 -0.00116 0.04014 0.00000 0.04167 -1.18478 D8 1.07785 0.00114 0.04761 0.00000 0.04910 1.12695 D9 -2.52328 -0.00224 -0.15422 0.00000 -0.15508 -2.67836 D10 -0.21897 0.00006 -0.14676 0.00000 -0.14765 -0.36663 D11 0.29353 -0.00106 0.08406 0.00000 0.08457 0.37810 D12 2.59783 0.00124 0.09152 0.00000 0.09200 2.68983 D13 2.65097 0.00087 0.03391 0.00000 0.03366 2.68463 D14 -0.00594 -0.00025 0.00174 0.00000 0.00150 -0.00444 D15 0.03009 0.00014 -0.02132 0.00000 -0.02158 0.00851 D16 -2.62682 -0.00098 -0.05350 0.00000 -0.05375 -2.68057 Item Value Threshold Converged? Maximum Force 0.026622 0.000450 NO RMS Force 0.004951 0.000300 NO Maximum Displacement 0.731614 0.001800 NO RMS Displacement 0.181826 0.001200 NO Predicted change in Energy=-1.824925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:09 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 -1.010108 0.405512 -0.006754 2 17 0 -1.013666 -1.899088 0.157061 3 17 0 -3.298465 0.415777 -0.105268 4 17 0 1.271678 0.417609 -0.124069 5 6 0 -1.007523 2.162700 0.748462 6 1 0 -1.921651 2.360010 1.295051 7 1 0 -0.078202 2.366749 1.269265 8 6 0 -1.028589 2.210560 -0.675134 9 1 0 -0.112695 2.442107 -1.204056 10 1 0 -1.957461 2.438805 -1.183047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.310417 0.000000 3 Cl 2.290500 3.263086 0.000000 4 Cl 2.284832 3.266330 4.570182 0.000000 5 C 1.912608 4.104621 3.004831 3.000235 0.000000 6 H 2.519061 4.501041 2.763431 3.998021 1.083199 7 H 2.518556 4.506600 4.008207 2.750036 1.084670 8 C 1.924909 4.193087 2.949293 2.968093 1.424557 9 H 2.527173 4.637926 3.932236 2.679823 2.165898 10 H 2.532869 4.637236 2.655662 3.953987 2.170102 6 7 8 9 10 6 H 0.000000 7 H 1.843642 0.000000 8 C 2.168300 2.169866 0.000000 9 H 3.086195 2.474709 1.082698 0.000000 10 H 2.479609 3.090411 1.082993 1.844889 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.003053 -0.099199 0.005893 2 17 0 -0.000507 2.210273 0.071906 3 17 0 2.284946 -0.112393 -0.100292 4 17 0 -2.285233 -0.117489 -0.102632 5 6 0 -0.001738 -1.822812 0.834884 6 1 0 0.914463 -1.996291 1.386065 7 1 0 -0.929061 -2.005113 1.367189 8 6 0 0.014300 -1.930936 -0.585472 9 1 0 -0.903308 -2.185180 -1.100826 10 1 0 0.941518 -2.179995 -1.086582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7207625 1.3017630 0.7863258 Leave Link 202 at Sat Feb 6 19:34:09 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.4957356405 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 19:34:09 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:09 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:34:09 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.75986127629 Leave Link 401 at Sat Feb 6 19:34:11 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.43263216095 DIIS: error= 1.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.43263216095 IErMin= 1 ErrMin= 1.99D-02 ErrMax= 1.99D-02 EMaxC= 1.00D-01 BMatC= 3.95D-02 BMatP= 3.95D-02 IDIUse=3 WtCom= 8.01D-01 WtEn= 1.99D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.48D-02 MaxDP=1.93D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2951.97063197713 Delta-E= 1.462000183814 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.70D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2953.43263216095 IErMin= 1 ErrMin= 1.99D-02 ErrMax= 2.70D-01 EMaxC= 1.00D+00 BMatC= 2.51D+00 BMatP= 3.95D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D+00 0.278D-01 Coeff: 0.972D+00 0.278D-01 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=5.48D-03 MaxDP=6.99D-02 DE= 1.46D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.46219030608 Delta-E= -1.491558328946 Rises=F Damp=F DIIS: error= 2.77D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2953.46219030608 IErMin= 1 ErrMin= 1.99D-02 ErrMax= 2.77D-02 EMaxC= 1.00D+00 BMatC= 2.71D-02 BMatP= 3.95D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-01 0.819D-01 0.846D+00 Coeff: 0.721D-01 0.819D-01 0.846D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.90D-03 MaxDP=2.60D-02 DE=-1.49D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47603638020 Delta-E= -0.013846074123 Rises=F Damp=F DIIS: error= 9.56D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47603638020 IErMin= 4 ErrMin= 9.56D-03 ErrMax= 9.56D-03 EMaxC= 1.00D+00 BMatC= 3.84D-03 BMatP= 2.71D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.201D-01 0.381D+00 0.609D+00 Coeff: -0.104D-01 0.201D-01 0.381D+00 0.609D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=8.43D-04 MaxDP=1.59D-02 DE=-1.38D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47845109713 Delta-E= -0.002414716932 Rises=F Damp=F DIIS: error= 2.92D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47845109713 IErMin= 5 ErrMin= 2.92D-03 ErrMax= 2.92D-03 EMaxC= 1.00D+00 BMatC= 4.55D-04 BMatP= 3.84D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02-0.253D-02 0.924D-01 0.333D+00 0.583D+00 Coeff: -0.528D-02-0.253D-02 0.924D-01 0.333D+00 0.583D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=7.45D-03 DE=-2.41D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47899373800 Delta-E= -0.000542640872 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47899373800 IErMin= 6 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D+00 BMatC= 1.34D-05 BMatP= 4.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02-0.816D-03 0.207D-01 0.371D-01 0.101D+00 0.843D+00 Coeff: -0.175D-02-0.816D-03 0.207D-01 0.371D-01 0.101D+00 0.843D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=9.52D-05 MaxDP=1.33D-03 DE=-5.43D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47901969963 Delta-E= -0.000025961623 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47901969963 IErMin= 7 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D+00 BMatC= 2.67D-06 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-03 0.324D-03-0.165D-01-0.809D-01-0.123D+00 0.427D+00 Coeff-Com: 0.792D+00 Coeff: 0.525D-03 0.324D-03-0.165D-01-0.809D-01-0.123D+00 0.427D+00 Coeff: 0.792D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=7.03D-05 MaxDP=8.83D-04 DE=-2.60D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47903045645 Delta-E= -0.000010756820 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47903045645 IErMin= 8 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D+00 BMatC= 5.48D-07 BMatP= 2.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-03 0.167D-03-0.690D-02-0.135D-01-0.251D-01-0.249D-01 Coeff-Com: 0.102D+00 0.967D+00 Coeff: 0.327D-03 0.167D-03-0.690D-02-0.135D-01-0.251D-01-0.249D-01 Coeff: 0.102D+00 0.967D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=5.32D-04 DE=-1.08D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47903284476 Delta-E= -0.000002388317 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47903284476 IErMin= 9 ErrMin= 6.72D-05 ErrMax= 6.72D-05 EMaxC= 1.00D+00 BMatC= 1.03D-07 BMatP= 5.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-04-0.270D-04 0.256D-02 0.214D-01 0.315D-01-0.152D+00 Coeff-Com: -0.217D+00 0.401D+00 0.912D+00 Coeff: -0.642D-04-0.270D-04 0.256D-02 0.214D-01 0.315D-01-0.152D+00 Coeff: -0.217D+00 0.401D+00 0.912D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.13D-04 DE=-2.39D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47903368729 Delta-E= -0.000000842521 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47903368729 IErMin=10 ErrMin= 3.01D-05 ErrMax= 3.01D-05 EMaxC= 1.00D+00 BMatC= 2.35D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-04-0.253D-04 0.146D-02 0.279D-02 0.507D-02-0.114D-01 Coeff-Com: -0.299D-01-0.134D+00 0.152D+00 0.101D+01 Coeff: -0.389D-04-0.253D-04 0.146D-02 0.279D-02 0.507D-02-0.114D-01 Coeff: -0.299D-01-0.134D+00 0.152D+00 0.101D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=9.61D-06 MaxDP=1.86D-04 DE=-8.43D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47903385211 Delta-E= -0.000000164826 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47903385211 IErMin=11 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D+00 BMatC= 1.05D-08 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-04-0.190D-04 0.496D-03-0.307D-02-0.376D-02 0.338D-01 Coeff-Com: 0.360D-01-0.212D+00-0.182D+00 0.657D+00 0.673D+00 Coeff: -0.296D-04-0.190D-04 0.496D-03-0.307D-02-0.376D-02 0.338D-01 Coeff: 0.360D-01-0.212D+00-0.182D+00 0.657D+00 0.673D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=1.03D-04 DE=-1.65D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47903389824 Delta-E= -0.000000046134 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47903389824 IErMin=12 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D+00 BMatC= 8.87D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-05 0.376D-05-0.243D-03-0.142D-02-0.266D-02 0.970D-02 Coeff-Com: 0.121D-01 0.442D-03-0.609D-01-0.132D+00 0.114D+00 0.106D+01 Coeff: 0.561D-05 0.376D-05-0.243D-03-0.142D-02-0.266D-02 0.970D-02 Coeff: 0.121D-01 0.442D-03-0.609D-01-0.132D+00 0.114D+00 0.106D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=3.61D-05 DE=-4.61D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47903390255 Delta-E= -0.000000004310 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.47903390255 IErMin=13 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D+00 BMatC= 8.03D-11 BMatP= 8.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-05 0.114D-05-0.684D-04 0.150D-03 0.156D-03-0.154D-02 Coeff-Com: -0.137D-02 0.845D-02 0.102D-01-0.398D-01-0.736D-02-0.799D-02 Coeff-Com: 0.104D+01 Coeff: 0.246D-05 0.114D-05-0.684D-04 0.150D-03 0.156D-03-0.154D-02 Coeff: -0.137D-02 0.845D-02 0.102D-01-0.398D-01-0.736D-02-0.799D-02 Coeff: 0.104D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=3.42D-06 DE=-4.31D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47903390271 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.47903390271 IErMin=14 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D+00 BMatC= 6.68D-12 BMatP= 8.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-06 0.163D-06-0.479D-05 0.185D-03 0.299D-03-0.150D-02 Coeff-Com: -0.160D-02 0.347D-02 0.103D-01-0.460D-02-0.137D-01-0.106D+00 Coeff-Com: 0.408D+00 0.705D+00 Coeff: 0.699D-06 0.163D-06-0.479D-05 0.185D-03 0.299D-03-0.150D-02 Coeff: -0.160D-02 0.347D-02 0.103D-01-0.460D-02-0.137D-01-0.106D+00 Coeff: 0.408D+00 0.705D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=8.94D-08 MaxDP=1.00D-06 DE=-1.58D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.47903390272 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.47903390272 IErMin=15 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D+00 BMatC= 1.99D-12 BMatP= 6.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-06-0.177D-06 0.153D-04 0.448D-04 0.897D-04-0.293D-03 Coeff-Com: -0.385D-03-0.317D-03 0.222D-02 0.677D-02-0.506D-02-0.454D-01 Coeff-Com: -0.659D-01 0.358D+00 0.750D+00 Coeff: -0.210D-06-0.177D-06 0.153D-04 0.448D-04 0.897D-04-0.293D-03 Coeff: -0.385D-03-0.317D-03 0.222D-02 0.677D-02-0.506D-02-0.454D-01 Coeff: -0.659D-01 0.358D+00 0.750D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=7.26D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.47903390274 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.47903390274 IErMin=16 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D+00 BMatC= 1.30D-13 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-07 0.496D-08-0.179D-05-0.291D-04-0.516D-04 0.228D-03 Coeff-Com: 0.233D-03-0.440D-03-0.167D-02 0.246D-04 0.264D-02 0.198D-01 Coeff-Com: -0.443D-01-0.143D+00-0.117D+00 0.128D+01 Coeff: -0.477D-07 0.496D-08-0.179D-05-0.291D-04-0.516D-04 0.228D-03 Coeff: 0.233D-03-0.440D-03-0.167D-02 0.246D-04 0.264D-02 0.198D-01 Coeff: -0.443D-01-0.143D+00-0.117D+00 0.128D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=6.27D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.47903390274 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -2953.47903390274 IErMin=17 ErrMin= 4.03D-08 ErrMax= 4.03D-08 EMaxC= 1.00D+00 BMatC= 3.41D-14 BMatP= 1.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-07 0.368D-07-0.294D-05-0.237D-05-0.377D-05-0.682D-05 Coeff-Com: 0.301D-04 0.244D-03-0.109D-04-0.176D-02 0.134D-03 0.528D-02 Coeff-Com: 0.337D-01-0.492D-01-0.160D+00-0.388D+00 0.156D+01 Coeff: 0.447D-07 0.368D-07-0.294D-05-0.237D-05-0.377D-05-0.682D-05 Coeff: 0.301D-04 0.244D-03-0.109D-04-0.176D-02 0.134D-03 0.528D-02 Coeff: 0.337D-01-0.492D-01-0.160D+00-0.388D+00 0.156D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=4.53D-07 DE= 3.18D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -2953.47903390273 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 7.08D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -2953.47903390274 IErMin=18 ErrMin= 7.08D-09 ErrMax= 7.08D-09 EMaxC= 1.00D+00 BMatC= 2.00D-15 BMatP= 3.41D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.09D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.22D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.23D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.268D-05 0.412D-05-0.173D-04-0.200D-04 0.384D-04 0.139D-03 Coeff-Com: -0.104D-05-0.225D-03-0.166D-02 0.365D-02 0.111D-01 0.977D-02 Coeff-Com: -0.934D-01-0.953D-02 0.108D+01 Coeff: 0.268D-05 0.412D-05-0.173D-04-0.200D-04 0.384D-04 0.139D-03 Coeff: -0.104D-05-0.225D-03-0.166D-02 0.365D-02 0.111D-01 0.977D-02 Coeff: -0.934D-01-0.953D-02 0.108D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=5.82D-08 DE= 5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47903390 A.U. after 18 cycles Convg = 0.3084D-08 -V/T = 2.0039 KE= 2.942106979361D+03 PE=-8.512676905947D+03 EE= 1.883595157042D+03 Leave Link 502 at Sat Feb 6 19:34:36 2010, MaxMem= 33554432 cpu: 24.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:34:36 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 19:34:36 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:34:41 2010, MaxMem= 33554432 cpu: 5.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.18375921D-03-2.01770974D+00 1.15316531D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001321595 0.000279713 -0.000037714 2 17 0.000135129 -0.000611204 0.000599704 3 17 0.000324178 0.000158311 0.000141948 4 17 0.000053461 0.000546559 -0.000310137 5 6 0.000367056 0.000335394 -0.003903055 6 1 -0.000038779 -0.000614676 -0.000886902 7 1 -0.000971464 -0.000737318 -0.001487620 8 6 0.000977752 0.001562004 0.003494339 9 1 -0.000121877 -0.000278860 0.000919727 10 1 0.000596137 -0.000639921 0.001469710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903055 RMS 0.001196424 Leave Link 716 at Sat Feb 6 19:34:42 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 0.005709079 RMS 0.001081511 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 = .10815D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 14 13 15 Use linear search instead of GDIIS. Eigenvalues --- -0.00449 0.00497 0.01635 0.02677 0.03158 Eigenvalues --- 0.03170 0.03880 0.04464 0.07804 0.08090 Eigenvalues --- 0.09279 0.10034 0.10622 0.11400 0.15598 Eigenvalues --- 0.17186 0.17868 0.22323 0.23862 0.46912 Eigenvalues --- 0.47279 0.47553 0.54571 0.929511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is -4.49D-03 should be greater than 0.000000 Eigenvector: A3 A4 D11 D3 D12 1 0.53536 -0.52354 0.25563 -0.23765 0.23037 D10 D6 D4 D9 D5 1 -0.21952 0.20987 -0.19942 -0.19427 0.17164 RFO step: Lambda=-4.70012441D-03 EMin=-4.49148729D-03 Quartic linear search produced a step of -0.18878. Maximum step size ( 0.319) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.11180842 RMS(Int)= 0.00601985 Iteration 2 RMS(Cart)= 0.00595307 RMS(Int)= 0.00185710 Iteration 3 RMS(Cart)= 0.00001077 RMS(Int)= 0.00185707 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00185707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36606 0.00065 0.00086 -0.00495 -0.00409 4.36197 R2 4.32842 -0.00033 0.00053 0.00620 0.00672 4.33514 R3 4.31771 0.00007 0.00060 -0.01106 -0.01046 4.30725 R4 3.61430 -0.00124 0.00099 -0.02673 -0.02572 3.58859 R5 3.63755 0.00061 -0.00037 0.02455 0.02416 3.66171 R6 2.04695 -0.00053 -0.00063 0.00490 0.00427 2.05122 R7 2.04973 -0.00168 -0.00102 0.00664 0.00562 2.05535 R8 2.69202 -0.00571 -0.00281 0.00907 0.00626 2.69829 R9 2.04600 -0.00061 -0.00043 0.00302 0.00260 2.04860 R10 2.04656 -0.00134 -0.00070 0.00181 0.00111 2.04767 A1 1.57678 0.00024 0.00028 0.01162 0.01851 1.59529 A2 1.58126 0.00077 0.00039 0.00281 0.01068 1.59194 A3 2.66471 -0.00038 0.01207 -0.17251 -0.15969 2.50502 A4 2.85771 0.00202 -0.01116 0.16978 0.15798 3.01569 A5 1.58501 -0.00036 -0.00362 0.03210 0.03104 1.61606 A6 1.54206 0.00007 0.00190 -0.01747 -0.01326 1.52880 A7 1.58486 -0.00047 -0.00255 0.03630 0.03640 1.62125 A8 1.55759 -0.00090 0.00027 -0.02195 -0.01804 1.53955 A9 1.94493 -0.00087 -0.00123 0.00332 0.00187 1.94680 A10 1.94291 -0.00062 -0.00135 0.00229 0.00108 1.94399 A11 2.03364 0.00093 0.00230 -0.01240 -0.01009 2.02355 A12 2.07792 -0.00017 -0.00034 0.00925 0.00782 2.08574 A13 2.07850 -0.00083 -0.00109 -0.00434 -0.00446 2.07404 A14 1.94126 0.00000 -0.00073 0.00357 0.00254 1.94381 A15 1.94842 -0.00051 -0.00164 0.01044 0.00898 1.95740 A16 2.07472 -0.00005 -0.00040 -0.00155 -0.00252 2.07220 A17 2.08110 -0.00058 -0.00091 0.00543 0.00508 2.08617 A18 2.03909 0.00067 0.00177 -0.00248 -0.00074 2.03836 D1 -1.13575 0.00024 -0.00032 0.00097 0.00207 -1.13368 D2 1.16677 0.00022 0.00060 -0.01130 -0.00932 1.15745 D3 0.47561 0.00004 -0.00660 0.07251 0.06420 0.53981 D4 2.77813 0.00003 -0.00568 0.06024 0.05281 2.83094 D5 -2.75657 -0.00049 0.00300 -0.05638 -0.05201 -2.80858 D6 -0.45405 -0.00051 0.00392 -0.06865 -0.06340 -0.51745 D7 -1.18478 0.00005 0.00164 -0.01094 -0.00895 -1.19374 D8 1.12695 0.00053 0.00200 -0.00194 0.00042 1.12737 D9 -2.67836 -0.00048 -0.00724 0.05744 0.05100 -2.62736 D10 -0.36663 0.00000 -0.00688 0.06645 0.06037 -0.30626 D11 0.37810 -0.00036 0.00394 -0.08302 -0.07963 0.29847 D12 2.68983 0.00012 0.00430 -0.07402 -0.07026 2.61958 D13 2.68463 0.00018 0.00168 -0.00483 -0.00337 2.68126 D14 -0.00444 -0.00009 0.00013 -0.00754 -0.00759 -0.01203 D15 0.00851 0.00012 -0.00097 0.01600 0.01486 0.02336 D16 -2.68057 -0.00016 -0.00252 0.01329 0.01064 -2.66993 Item Value Threshold Converged? Maximum Force 0.005709 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.485873 0.001800 NO RMS Displacement 0.113030 0.001200 NO Predicted change in Energy=-6.188212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:42 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.011663 0.404091 -0.040558 2 17 0 -1.004080 -1.858914 0.414174 3 17 0 -3.292695 0.404704 -0.284675 4 17 0 1.250917 0.405447 -0.316104 5 6 0 -1.011037 2.123615 0.765315 6 1 0 -1.923038 2.301107 1.326542 7 1 0 -0.081008 2.312120 1.296802 8 6 0 -1.026937 2.240834 -0.657648 9 1 0 -0.105507 2.493124 -1.170026 10 1 0 -1.951633 2.494611 -1.162311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.308253 0.000000 3 Cl 2.294057 3.293950 0.000000 4 Cl 2.279297 3.278055 4.543720 0.000000 5 C 1.898998 3.997985 3.043534 3.039408 0.000000 6 H 2.509628 4.356911 2.840480 4.045467 1.085461 7 H 2.509029 4.362181 4.056383 2.830352 1.087643 8 C 1.937694 4.237600 2.940093 2.945151 1.427871 9 H 2.541825 4.717770 3.911971 2.632008 2.168424 10 H 2.551890 4.726133 2.633705 3.916247 2.176717 6 7 8 9 10 6 H 0.000000 7 H 1.842304 0.000000 8 C 2.177990 2.172496 0.000000 9 H 3.094049 2.473581 1.084073 0.000000 10 H 2.496527 3.095122 1.083582 1.846142 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.002062 -0.095863 0.006899 2 17 0 -0.030584 2.205926 0.177140 3 17 0 2.277574 -0.104977 -0.249760 4 17 0 -2.265891 -0.153085 -0.251946 5 6 0 0.019123 -1.701877 1.020044 6 1 0 0.935765 -1.799539 1.593154 7 1 0 -0.906183 -1.831782 1.576732 8 6 0 0.028934 -1.994809 -0.377422 9 1 0 -0.892466 -2.317602 -0.848633 10 1 0 0.953592 -2.300458 -0.852538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6988156 1.2938818 0.7949696 Leave Link 202 at Sat Feb 6 19:34:42 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.1177727394 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 19:34:42 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:42 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 19:34:43 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.75971837621 Leave Link 401 at Sat Feb 6 19:34:44 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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.45975996036 DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.45975996036 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 1.20D-02 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 1.64D-02 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.37D-02 MaxDP=1.70D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2951.99099838992 Delta-E= 1.468761570443 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.63D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2953.45975996036 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 2.63D-01 EMaxC= 1.00D+00 BMatC= 2.48D+00 BMatP= 1.64D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D+00 0.530D-02 Coeff: 0.995D+00 0.530D-02 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=3.47D-03 MaxDP=5.05D-02 DE= 1.47D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47673154912 Delta-E= -1.485733159197 Rises=F Damp=F DIIS: error= 1.04D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2953.47673154912 IErMin= 3 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D+00 BMatC= 4.16D-03 BMatP= 1.64D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-01 0.348D-01 0.944D+00 Coeff: 0.207D-01 0.348D-01 0.944D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=8.67D-04 MaxDP=1.21D-02 DE=-1.49D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47892010472 Delta-E= -0.002188555600 Rises=F Damp=F DIIS: error= 3.54D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47892010472 IErMin= 4 ErrMin= 3.54D-03 ErrMax= 3.54D-03 EMaxC= 1.00D+00 BMatC= 8.42D-04 BMatP= 4.16D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.105D-01 0.447D+00 0.558D+00 Coeff: -0.149D-01 0.105D-01 0.447D+00 0.558D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=6.44D-03 DE=-2.19D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47955997963 Delta-E= -0.000639874912 Rises=F Damp=F DIIS: error= 1.45D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47955997963 IErMin= 5 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D+00 BMatC= 1.00D-04 BMatP= 8.42D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-02-0.152D-02 0.891D-01 0.295D+00 0.623D+00 Coeff: -0.545D-02-0.152D-02 0.891D-01 0.295D+00 0.623D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=3.06D-03 DE=-6.40D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47967284027 Delta-E= -0.000112860646 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47967284027 IErMin= 6 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D+00 BMatC= 2.36D-06 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-03-0.379D-03-0.213D-03-0.235D-01-0.900D-02 0.103D+01 Coeff: -0.734D-03-0.379D-03-0.213D-03-0.235D-01-0.900D-02 0.103D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=6.23D-05 MaxDP=6.03D-04 DE=-1.13D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47968009640 Delta-E= -0.000007256124 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47968009640 IErMin= 7 ErrMin= 6.81D-05 ErrMax= 6.81D-05 EMaxC= 1.00D+00 BMatC= 7.48D-07 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-03 0.997D-04-0.195D-01-0.688D-01-0.119D+00 0.513D+00 Coeff-Com: 0.694D+00 Coeff: 0.715D-03 0.997D-04-0.195D-01-0.688D-01-0.119D+00 0.513D+00 Coeff: 0.694D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=3.15D-04 DE=-7.26D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47968215285 Delta-E= -0.000002056451 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47968215285 IErMin= 8 ErrMin= 4.07D-05 ErrMax= 4.07D-05 EMaxC= 1.00D+00 BMatC= 7.83D-08 BMatP= 7.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03 0.612D-04-0.555D-02-0.103D-01-0.145D-01-0.114D-01 Coeff-Com: 0.131D+00 0.910D+00 Coeff: 0.281D-03 0.612D-04-0.555D-02-0.103D-01-0.145D-01-0.114D-01 Coeff: 0.131D+00 0.910D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=1.75D-04 DE=-2.06D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47968249043 Delta-E= -0.000000337578 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47968249043 IErMin= 9 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D+00 BMatC= 2.29D-08 BMatP= 7.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-04-0.338D-05 0.333D-02 0.136D-01 0.263D-01-0.147D+00 Coeff-Com: -0.127D+00 0.408D+00 0.823D+00 Coeff: -0.809D-04-0.338D-05 0.333D-02 0.136D-01 0.263D-01-0.147D+00 Coeff: -0.127D+00 0.408D+00 0.823D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=1.32D-04 DE=-3.38D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47968261268 Delta-E= -0.000000122257 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47968261268 IErMin=10 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D+00 BMatC= 4.76D-09 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04-0.472D-05 0.870D-03-0.126D-02-0.364D-02 0.181D-01 Coeff-Com: -0.456D-02-0.177D+00 0.150D-01 0.115D+01 Coeff: -0.299D-04-0.472D-05 0.870D-03-0.126D-02-0.364D-02 0.181D-01 Coeff: -0.456D-02-0.177D+00 0.150D-01 0.115D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=8.37D-05 DE=-1.22D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47968264569 Delta-E= -0.000000033010 Rises=F Damp=F DIIS: error= 8.48D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47968264569 IErMin=11 ErrMin= 8.48D-06 ErrMax= 8.48D-06 EMaxC= 1.00D+00 BMatC= 4.34D-09 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04-0.619D-05-0.335D-03-0.313D-02-0.660D-02 0.470D-01 Coeff-Com: 0.263D-01-0.234D+00-0.257D+00 0.792D+00 0.636D+00 Coeff: -0.134D-04-0.619D-05-0.335D-03-0.313D-02-0.660D-02 0.470D-01 Coeff: 0.263D-01-0.234D+00-0.257D+00 0.792D+00 0.636D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=4.69D-05 DE=-3.30D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47968265773 Delta-E= -0.000000012039 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47968265773 IErMin=12 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D+00 BMatC= 2.56D-10 BMatP= 4.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04 0.139D-05-0.530D-03-0.791D-03-0.159D-02 0.113D-01 Coeff-Com: 0.109D-01-0.118D-01-0.971D-01-0.111D+00 0.117D+00 0.108D+01 Coeff: 0.119D-04 0.139D-05-0.530D-03-0.791D-03-0.159D-02 0.113D-01 Coeff: 0.109D-01-0.118D-01-0.971D-01-0.111D+00 0.117D+00 0.108D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.74D-05 DE=-1.20D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47968265972 Delta-E= -0.000000001988 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.47968265972 IErMin=13 ErrMin= 9.55D-07 ErrMax= 9.55D-07 EMaxC= 1.00D+00 BMatC= 4.17D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-05 0.480D-06 0.322D-04 0.250D-03 0.290D-03-0.423D-02 Coeff-Com: -0.265D-02 0.246D-01 0.271D-01-0.101D+00-0.279D-01 0.371D-01 Coeff-Com: 0.105D+01 Coeff: 0.211D-05 0.480D-06 0.322D-04 0.250D-03 0.290D-03-0.423D-02 Coeff: -0.265D-02 0.246D-01 0.271D-01-0.101D+00-0.279D-01 0.371D-01 Coeff: 0.105D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.77D-06 DE=-1.99D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47968265980 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.47968265980 IErMin=14 ErrMin= 3.51D-07 ErrMax= 3.51D-07 EMaxC= 1.00D+00 BMatC= 7.25D-12 BMatP= 4.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-08 0.116D-06 0.619D-04 0.211D-03 0.336D-03-0.310D-02 Coeff-Com: -0.232D-02 0.120D-01 0.225D-01-0.330D-01-0.261D-01-0.997D-01 Coeff-Com: 0.486D+00 0.644D+00 Coeff: -0.291D-08 0.116D-06 0.619D-04 0.211D-03 0.336D-03-0.310D-02 Coeff: -0.232D-02 0.120D-01 0.225D-01-0.330D-01-0.261D-01-0.997D-01 Coeff: 0.486D+00 0.644D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=7.45D-07 DE=-8.32D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.47968265980 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2953.47968265980 IErMin=15 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D+00 BMatC= 2.05D-12 BMatP= 7.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-06-0.349D-07 0.181D-04 0.665D-04 0.153D-03-0.633D-03 Coeff-Com: -0.565D-03 0.375D-03 0.448D-02 0.718D-02-0.819D-02-0.520D-01 Coeff-Com: 0.424D-02 0.299D+00 0.746D+00 Coeff: -0.391D-06-0.349D-07 0.181D-04 0.665D-04 0.153D-03-0.633D-03 Coeff: -0.565D-03 0.375D-03 0.448D-02 0.718D-02-0.819D-02-0.520D-01 Coeff: 0.424D-02 0.299D+00 0.746D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=2.34D-07 DE= 4.55D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.47968265982 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.47968265982 IErMin=16 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D+00 BMatC= 4.65D-14 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-07-0.338D-08-0.102D-05-0.939D-05-0.144D-04 0.112D-03 Coeff-Com: 0.702D-04-0.416D-03-0.974D-03 0.148D-02 0.101D-02 0.472D-02 Coeff-Com: -0.270D-01-0.256D-01 0.202D-01 0.103D+01 Coeff: -0.389D-07-0.338D-08-0.102D-05-0.939D-05-0.144D-04 0.112D-03 Coeff: 0.702D-04-0.416D-03-0.974D-03 0.148D-02 0.101D-02 0.472D-02 Coeff: -0.270D-01-0.256D-01 0.202D-01 0.103D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=1.01D-07 DE=-1.73D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47968266 A.U. after 16 cycles Convg = 0.6505D-08 -V/T = 2.0039 KE= 2.942085791015D+03 PE=-8.511850894810D+03 EE= 1.883167648396D+03 Leave Link 502 at Sat Feb 6 19:35:07 2010, MaxMem= 33554432 cpu: 22.9 (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 19:35:07 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 19:35:07 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 19:35:13 2010, MaxMem= 33554432 cpu: 6.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.89992721D-03-1.99674836D+00 2.85512696D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002337340 0.000429965 -0.001458972 2 17 -0.000226969 -0.000776583 0.001293623 3 17 0.001919461 -0.000474761 0.000128079 4 17 0.000097080 0.000028140 -0.000289747 5 6 0.001380681 0.002375854 -0.004325175 6 1 0.000689792 -0.000976887 -0.002120076 7 1 -0.002174765 -0.001472084 -0.002145524 8 6 0.001011560 0.002751574 0.005230598 9 1 -0.001243815 -0.000675143 0.001564560 10 1 0.000884314 -0.001210075 0.002122634 ------------------------------------------------------------------- Cartesian Forces: Max 0.005230598 RMS 0.001870508 Leave Link 716 at Sat Feb 6 19:35:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008357535 RMS 0.001674595 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 = .16746D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 14 13 15 16 DE= -6.49D-04 DEPred=-6.19D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.3606D-01 8.8618D-01 Trust test= 1.05D+00 RLast= 2.95D-01 DXMaxT set to 5.36D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.00749 0.00223 0.01717 0.01932 0.03134 Eigenvalues --- 0.03214 0.03576 0.03861 0.06925 0.07837 Eigenvalues --- 0.08360 0.11019 0.11722 0.13313 0.15352 Eigenvalues --- 0.16043 0.18073 0.21518 0.28086 0.46926 Eigenvalues --- 0.47446 0.48319 0.52160 3.109041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is -7.49D-03 should be greater than 0.000000 Eigenvector: A4 A3 D9 D10 D3 1 0.56096 -0.53178 0.23248 0.22110 0.18951 D8 D6 R5 D7 D12 1 -0.18438 -0.17912 0.17835 -0.17300 -0.16967 RFO step: Lambda=-8.90439174D-03 EMin=-7.48836121D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.536) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.01543384 RMS(Int)= 0.07434343 Iteration 2 RMS(Cart)= 0.00402417 RMS(Int)= 0.07267271 Iteration 3 RMS(Cart)= 0.00382932 RMS(Int)= 0.07108361 Iteration 4 RMS(Cart)= 0.00365148 RMS(Int)= 0.06956896 Iteration 5 RMS(Cart)= 0.00348830 RMS(Int)= 0.06812257 Iteration 6 RMS(Cart)= 0.00333788 RMS(Int)= 0.06673906 Iteration 7 RMS(Cart)= 0.00319867 RMS(Int)= 0.06541374 Iteration 8 RMS(Cart)= 0.00306938 RMS(Int)= 0.06414243 Iteration 9 RMS(Cart)= 0.00294891 RMS(Int)= 0.06292143 Iteration 10 RMS(Cart)= 0.00283634 RMS(Int)= 0.06174743 Iteration 11 RMS(Cart)= 0.00273088 RMS(Int)= 0.06061745 Iteration 12 RMS(Cart)= 0.00263185 RMS(Int)= 0.05952881 Iteration 13 RMS(Cart)= 0.00253864 RMS(Int)= 0.05847906 Iteration 14 RMS(Cart)= 0.00245072 RMS(Int)= 0.05746598 Iteration 15 RMS(Cart)= 0.00236762 RMS(Int)= 0.05648757 Iteration 16 RMS(Cart)= 0.00228894 RMS(Int)= 0.05554195 Iteration 17 RMS(Cart)= 0.00221428 RMS(Int)= 0.05462744 Iteration 18 RMS(Cart)= 0.00214331 RMS(Int)= 0.05374247 Iteration 19 RMS(Cart)= 0.00207536 RMS(Int)= 0.05288575 Iteration 20 RMS(Cart)= 0.00199955 RMS(Int)= 0.05206022 Iteration 21 RMS(Cart)= 0.00192774 RMS(Int)= 0.05126420 Iteration 22 RMS(Cart)= 0.00185953 RMS(Int)= 0.05049608 Iteration 23 RMS(Cart)= 0.00179455 RMS(Int)= 0.04975438 Iteration 24 RMS(Cart)= 0.00172479 RMS(Int)= 0.04904086 Iteration 25 RMS(Cart)= 0.00165689 RMS(Int)= 0.04835432 Iteration 26 RMS(Cart)= 0.00159174 RMS(Int)= 0.04769272 Iteration 27 RMS(Cart)= 0.00152818 RMS(Int)= 0.04705288 Iteration 28 RMS(Cart)= 0.00146340 RMS(Int)= 0.04642022 Iteration 29 RMS(Cart)= 0.00138166 RMS(Int)= 0.66374532 Iteration 30 RMS(Cart)= 0.00276037 RMS(Int)= 0.65341473 New curvilinear step failed, DQL= 4.44D+00 SP=-1.23D+00. Iteration 1 RMS(Cart)= 0.01471826 RMS(Int)= 0.06656892 Iteration 2 RMS(Cart)= 0.00344401 RMS(Int)= 0.06514067 Iteration 3 RMS(Cart)= 0.00329908 RMS(Int)= 0.06377307 Iteration 4 RMS(Cart)= 0.00316516 RMS(Int)= 0.06246150 Iteration 5 RMS(Cart)= 0.00304091 RMS(Int)= 0.06120191 Iteration 6 RMS(Cart)= 0.00292520 RMS(Int)= 0.05999073 Iteration 7 RMS(Cart)= 0.00281712 RMS(Int)= 0.05882476 Iteration 8 RMS(Cart)= 0.00271588 RMS(Int)= 0.05770116 Iteration 9 RMS(Cart)= 0.00262081 RMS(Int)= 0.05661735 Iteration 10 RMS(Cart)= 0.00253131 RMS(Int)= 0.05557099 Iteration 11 RMS(Cart)= 0.00244690 RMS(Int)= 0.05455999 Iteration 12 RMS(Cart)= 0.00236431 RMS(Int)= 0.05358350 Iteration 13 RMS(Cart)= 0.00227410 RMS(Int)= 0.05264436 Iteration 14 RMS(Cart)= 0.00218929 RMS(Int)= 0.05174035 Iteration 15 RMS(Cart)= 0.00210942 RMS(Int)= 0.05086943 Iteration 16 RMS(Cart)= 0.00202984 RMS(Int)= 0.05003146 Iteration 17 RMS(Cart)= 0.00194689 RMS(Int)= 0.04922777 Iteration 18 RMS(Cart)= 0.00186916 RMS(Int)= 0.04845621 Iteration 19 RMS(Cart)= 0.00179620 RMS(Int)= 0.04771480 Iteration 20 RMS(Cart)= 0.00172761 RMS(Int)= 0.04700173 Iteration 21 RMS(Cart)= 0.00166303 RMS(Int)= 0.04631534 Iteration 22 RMS(Cart)= 0.00160212 RMS(Int)= 0.04565410 Iteration 23 RMS(Cart)= 0.00154459 RMS(Int)= 0.04501660 Iteration 24 RMS(Cart)= 0.00149016 RMS(Int)= 0.04440154 Iteration 25 RMS(Cart)= 0.00143860 RMS(Int)= 0.04380771 Iteration 26 RMS(Cart)= 0.00138967 RMS(Int)= 0.04323399 Iteration 27 RMS(Cart)= 0.00134315 RMS(Int)= 0.04267935 Iteration 28 RMS(Cart)= 0.00129883 RMS(Int)= 0.04214281 Iteration 29 RMS(Cart)= 0.00125650 RMS(Int)= 0.04162346 Iteration 30 RMS(Cart)= 0.00121596 RMS(Int)= 0.04112041 Iteration 31 RMS(Cart)= 0.00117695 RMS(Int)= 0.04063277 Iteration 32 RMS(Cart)= 0.00113915 RMS(Int)= 0.04015953 Iteration 33 RMS(Cart)= 0.00110198 RMS(Int)= 0.03969913 Iteration 34 RMS(Cart)= 0.00106450 RMS(Int)= 0.03924631 Iteration 35 RMS(Cart)= 0.00102195 RMS(Int)= 0.66285183 New curvilinear step failed, DQL= 4.44D+00 SP=-1.24D+00. Iteration 1 RMS(Cart)= 0.01401637 RMS(Int)= 0.05879556 Iteration 2 RMS(Cart)= 0.00291535 RMS(Int)= 0.05758973 Iteration 3 RMS(Cart)= 0.00280997 RMS(Int)= 0.05642801 Iteration 4 RMS(Cart)= 0.00271145 RMS(Int)= 0.05530754 Iteration 5 RMS(Cart)= 0.00261613 RMS(Int)= 0.05422691 Iteration 6 RMS(Cart)= 0.00251138 RMS(Int)= 0.05318961 Iteration 7 RMS(Cart)= 0.00241337 RMS(Int)= 0.05219287 Iteration 8 RMS(Cart)= 0.00232149 RMS(Int)= 0.05123416 Iteration 9 RMS(Cart)= 0.00222650 RMS(Int)= 0.05031471 Iteration 10 RMS(Cart)= 0.00213109 RMS(Int)= 0.04943465 Iteration 11 RMS(Cart)= 0.00204202 RMS(Int)= 0.04859137 Iteration 12 RMS(Cart)= 0.00195873 RMS(Int)= 0.04778248 Iteration 13 RMS(Cart)= 0.00188072 RMS(Int)= 0.04700583 Iteration 14 RMS(Cart)= 0.00180755 RMS(Int)= 0.04625941 Iteration 15 RMS(Cart)= 0.00173879 RMS(Int)= 0.04554140 Iteration 16 RMS(Cart)= 0.00167411 RMS(Int)= 0.04485013 Iteration 17 RMS(Cart)= 0.00161317 RMS(Int)= 0.04418406 Iteration 18 RMS(Cart)= 0.00155568 RMS(Int)= 0.04354177 Iteration 19 RMS(Cart)= 0.00150138 RMS(Int)= 0.04292193 Iteration 20 RMS(Cart)= 0.00145002 RMS(Int)= 0.04232333 Iteration 21 RMS(Cart)= 0.00140140 RMS(Int)= 0.04174484 Iteration 22 RMS(Cart)= 0.00135530 RMS(Int)= 0.04118542 Iteration 23 RMS(Cart)= 0.00131156 RMS(Int)= 0.04064409 Iteration 24 RMS(Cart)= 0.00127001 RMS(Int)= 0.04011996 Iteration 25 RMS(Cart)= 0.00123050 RMS(Int)= 0.03961217 Iteration 26 RMS(Cart)= 0.00119289 RMS(Int)= 0.03911993 Iteration 27 RMS(Cart)= 0.00115706 RMS(Int)= 0.03864252 Iteration 28 RMS(Cart)= 0.00112289 RMS(Int)= 0.03817924 Iteration 29 RMS(Cart)= 0.00109027 RMS(Int)= 0.03772944 Iteration 30 RMS(Cart)= 0.00105910 RMS(Int)= 0.03729253 Iteration 31 RMS(Cart)= 0.00102930 RMS(Int)= 0.03686794 Iteration 32 RMS(Cart)= 0.00100078 RMS(Int)= 0.03645512 Iteration 33 RMS(Cart)= 0.00097345 RMS(Int)= 0.03605359 Iteration 34 RMS(Cart)= 0.00094725 RMS(Int)= 0.03566287 Iteration 35 RMS(Cart)= 0.00092210 RMS(Int)= 0.03528251 Iteration 36 RMS(Cart)= 0.00089794 RMS(Int)= 0.03491210 Iteration 37 RMS(Cart)= 0.00087471 RMS(Int)= 0.03455123 Iteration 38 RMS(Cart)= 0.00085234 RMS(Int)= 0.03419953 Iteration 39 RMS(Cart)= 0.00083078 RMS(Int)= 0.03385664 Iteration 40 RMS(Cart)= 0.00080997 RMS(Int)= 0.03352222 Iteration 41 RMS(Cart)= 0.00078983 RMS(Int)= 0.03319593 Iteration 42 RMS(Cart)= 0.00077031 RMS(Int)= 0.03287743 Iteration 43 RMS(Cart)= 0.00075132 RMS(Int)= 0.03256638 Iteration 44 RMS(Cart)= 0.00073273 RMS(Int)= 0.03226234 Iteration 45 RMS(Cart)= 0.00071436 RMS(Int)= 0.03196463 Iteration 46 RMS(Cart)= 0.00069579 RMS(Int)= 0.03167142 Iteration 47 RMS(Cart)= 0.00067579 RMS(Int)= 0.03136514 Iteration 48 RMS(Cart)= 0.00064231 RMS(Int)= 0.66518722 Iteration 49 RMS(Cart)= 0.00194016 RMS(Int)= 0.65655319 Iteration 50 RMS(Cart)= 0.00180127 RMS(Int)= 0.03160512 Iteration 51 RMS(Cart)= 0.00122125 RMS(Int)= 0.65939526 Iteration 52 RMS(Cart)= 0.00166834 RMS(Int)= 0.65553407 Iteration 53 RMS(Cart)= 0.00155158 RMS(Int)= 0.65127356 Iteration 54 RMS(Cart)= 0.00144438 RMS(Int)= 0.64587705 Iteration 55 RMS(Cart)= 0.00134773 RMS(Int)= 0.62372165 New curvilinear step failed, DQL= 4.44D+00 SP=-1.25D+00. Iteration 1 RMS(Cart)= 0.01333032 RMS(Int)= 0.05102388 Iteration 2 RMS(Cart)= 0.00233683 RMS(Int)= 0.05005946 Iteration 3 RMS(Cart)= 0.00223368 RMS(Int)= 0.04913751 Iteration 4 RMS(Cart)= 0.00213760 RMS(Int)= 0.04825513 Iteration 5 RMS(Cart)= 0.00204796 RMS(Int)= 0.04740969 Iteration 6 RMS(Cart)= 0.00196417 RMS(Int)= 0.04659878 Iteration 7 RMS(Cart)= 0.00188572 RMS(Int)= 0.04582021 Iteration 8 RMS(Cart)= 0.00181215 RMS(Int)= 0.04507198 Iteration 9 RMS(Cart)= 0.00174306 RMS(Int)= 0.04435225 Iteration 10 RMS(Cart)= 0.00167808 RMS(Int)= 0.04365933 Iteration 11 RMS(Cart)= 0.00161688 RMS(Int)= 0.04299166 Iteration 12 RMS(Cart)= 0.00155917 RMS(Int)= 0.04234782 Iteration 13 RMS(Cart)= 0.00150467 RMS(Int)= 0.04172649 Iteration 14 RMS(Cart)= 0.00145315 RMS(Int)= 0.04112643 Iteration 15 RMS(Cart)= 0.00140439 RMS(Int)= 0.04054651 Iteration 16 RMS(Cart)= 0.00135818 RMS(Int)= 0.03998568 Iteration 17 RMS(Cart)= 0.00131435 RMS(Int)= 0.03944296 Iteration 18 RMS(Cart)= 0.00127273 RMS(Int)= 0.03891744 Iteration 19 RMS(Cart)= 0.00123317 RMS(Int)= 0.03840828 Iteration 20 RMS(Cart)= 0.00119554 RMS(Int)= 0.03791467 Iteration 21 RMS(Cart)= 0.00115970 RMS(Int)= 0.03743588 Iteration 22 RMS(Cart)= 0.00112554 RMS(Int)= 0.03697122 Iteration 23 RMS(Cart)= 0.00109295 RMS(Int)= 0.03652003 Iteration 24 RMS(Cart)= 0.00106184 RMS(Int)= 0.03608172 Iteration 25 RMS(Cart)= 0.00103211 RMS(Int)= 0.03565570 Iteration 26 RMS(Cart)= 0.00100368 RMS(Int)= 0.03524144 Iteration 27 RMS(Cart)= 0.00097648 RMS(Int)= 0.03483843 Iteration 28 RMS(Cart)= 0.00095043 RMS(Int)= 0.03444621 Iteration 29 RMS(Cart)= 0.00092547 RMS(Int)= 0.03406432 Iteration 30 RMS(Cart)= 0.00090153 RMS(Int)= 0.03369233 Iteration 31 RMS(Cart)= 0.00087855 RMS(Int)= 0.03332985 Iteration 32 RMS(Cart)= 0.00085649 RMS(Int)= 0.03297651 Iteration 33 RMS(Cart)= 0.00083530 RMS(Int)= 0.03263193 Iteration 34 RMS(Cart)= 0.00081492 RMS(Int)= 0.03229579 Iteration 35 RMS(Cart)= 0.00079532 RMS(Int)= 0.03196777 Iteration 36 RMS(Cart)= 0.00077646 RMS(Int)= 0.03164755 Iteration 37 RMS(Cart)= 0.00075829 RMS(Int)= 0.03133486 Iteration 38 RMS(Cart)= 0.00074078 RMS(Int)= 0.03102942 Iteration 39 RMS(Cart)= 0.00072390 RMS(Int)= 0.03073096 Iteration 40 RMS(Cart)= 0.00070762 RMS(Int)= 0.03043924 Iteration 41 RMS(Cart)= 0.00069191 RMS(Int)= 0.03015403 Iteration 42 RMS(Cart)= 0.00067674 RMS(Int)= 0.02987509 Iteration 43 RMS(Cart)= 0.00066209 RMS(Int)= 0.02960223 Iteration 44 RMS(Cart)= 0.00064793 RMS(Int)= 0.02933522 Iteration 45 RMS(Cart)= 0.00063424 RMS(Int)= 0.02907388 Iteration 46 RMS(Cart)= 0.00062099 RMS(Int)= 0.02881803 Iteration 47 RMS(Cart)= 0.00060817 RMS(Int)= 0.02856748 Iteration 48 RMS(Cart)= 0.00059576 RMS(Int)= 0.02832206 Iteration 49 RMS(Cart)= 0.00058374 RMS(Int)= 0.02808162 Iteration 50 RMS(Cart)= 0.00057209 RMS(Int)= 0.02784600 Iteration 51 RMS(Cart)= 0.00056080 RMS(Int)= 0.02761504 Iteration 52 RMS(Cart)= 0.00054985 RMS(Int)= 0.02738862 Iteration 53 RMS(Cart)= 0.00053922 RMS(Int)= 0.02716658 Iteration 54 RMS(Cart)= 0.00052890 RMS(Int)= 0.02694881 Iteration 55 RMS(Cart)= 0.00051889 RMS(Int)= 0.02673518 Iteration 56 RMS(Cart)= 0.00050915 RMS(Int)= 0.02652556 Iteration 57 RMS(Cart)= 0.00049969 RMS(Int)= 0.02631984 Iteration 58 RMS(Cart)= 0.00049050 RMS(Int)= 0.02611791 Iteration 59 RMS(Cart)= 0.00048156 RMS(Int)= 0.02591966 Iteration 60 RMS(Cart)= 0.00047285 RMS(Int)= 0.02572499 Iteration 61 RMS(Cart)= 0.00046437 RMS(Int)= 0.02553380 Iteration 62 RMS(Cart)= 0.00045610 RMS(Int)= 0.02534600 Iteration 63 RMS(Cart)= 0.00044803 RMS(Int)= 0.02516149 Iteration 64 RMS(Cart)= 0.00044016 RMS(Int)= 0.02498018 Iteration 65 RMS(Cart)= 0.00043247 RMS(Int)= 0.02480198 Iteration 66 RMS(Cart)= 0.00042494 RMS(Int)= 0.02462679 Iteration 67 RMS(Cart)= 0.00041755 RMS(Int)= 0.02445454 Iteration 68 RMS(Cart)= 0.00041030 RMS(Int)= 0.02428509 Iteration 69 RMS(Cart)= 0.00040313 RMS(Int)= 0.02411833 Iteration 70 RMS(Cart)= 0.00039601 RMS(Int)= 0.02395404 Iteration 71 RMS(Cart)= 0.00038884 RMS(Int)= 0.02379177 Iteration 72 RMS(Cart)= 0.00038139 RMS(Int)= 0.02362974 Iteration 73 RMS(Cart)= 0.00037275 RMS(Int)= 0.02312465 Iteration 74 RMS(Cart)= 0.00008754 RMS(Int)= 0.66938775 Iteration 75 RMS(Cart)= 0.00146402 RMS(Int)= 0.02267106 New curvilinear step failed, DQL= 4.44D+00 SP=-2.00D-02. Iteration 1 RMS(Cart)= 0.01176804 RMS(Int)= 0.04360301 Iteration 2 RMS(Cart)= 0.00170862 RMS(Int)= 0.04289810 Iteration 3 RMS(Cart)= 0.00164491 RMS(Int)= 0.04221942 Iteration 4 RMS(Cart)= 0.00158493 RMS(Int)= 0.04156543 Iteration 5 RMS(Cart)= 0.00152839 RMS(Int)= 0.04093473 Iteration 6 RMS(Cart)= 0.00147502 RMS(Int)= 0.04032602 Iteration 7 RMS(Cart)= 0.00142457 RMS(Int)= 0.03973809 Iteration 8 RMS(Cart)= 0.00137683 RMS(Int)= 0.03916983 Iteration 9 RMS(Cart)= 0.00133161 RMS(Int)= 0.03862022 Iteration 10 RMS(Cart)= 0.00128872 RMS(Int)= 0.03808828 Iteration 11 RMS(Cart)= 0.00124799 RMS(Int)= 0.03757314 Iteration 12 RMS(Cart)= 0.00120929 RMS(Int)= 0.03707397 Iteration 13 RMS(Cart)= 0.00117248 RMS(Int)= 0.03658997 Iteration 14 RMS(Cart)= 0.00113742 RMS(Int)= 0.03612044 Iteration 15 RMS(Cart)= 0.00110401 RMS(Int)= 0.03566470 Iteration 16 RMS(Cart)= 0.00107215 RMS(Int)= 0.03522211 Iteration 17 RMS(Cart)= 0.00104172 RMS(Int)= 0.03479208 Iteration 18 RMS(Cart)= 0.00101265 RMS(Int)= 0.03437404 Iteration 19 RMS(Cart)= 0.00098486 RMS(Int)= 0.03396749 Iteration 20 RMS(Cart)= 0.00095826 RMS(Int)= 0.03357191 Iteration 21 RMS(Cart)= 0.00093279 RMS(Int)= 0.03318686 Iteration 22 RMS(Cart)= 0.00090839 RMS(Int)= 0.03281189 Iteration 23 RMS(Cart)= 0.00088498 RMS(Int)= 0.03244658 Iteration 24 RMS(Cart)= 0.00086252 RMS(Int)= 0.03209055 Iteration 25 RMS(Cart)= 0.00084096 RMS(Int)= 0.03174344 Iteration 26 RMS(Cart)= 0.00082024 RMS(Int)= 0.03140488 Iteration 27 RMS(Cart)= 0.00080032 RMS(Int)= 0.03107456 Iteration 28 RMS(Cart)= 0.00078116 RMS(Int)= 0.03075216 Iteration 29 RMS(Cart)= 0.00076272 RMS(Int)= 0.03043737 Iteration 30 RMS(Cart)= 0.00074497 RMS(Int)= 0.03012993 Iteration 31 RMS(Cart)= 0.00072786 RMS(Int)= 0.02982956 Iteration 32 RMS(Cart)= 0.00071136 RMS(Int)= 0.02953602 Iteration 33 RMS(Cart)= 0.00069546 RMS(Int)= 0.02924905 Iteration 34 RMS(Cart)= 0.00068011 RMS(Int)= 0.02896842 Iteration 35 RMS(Cart)= 0.00066529 RMS(Int)= 0.02869393 Iteration 36 RMS(Cart)= 0.00065097 RMS(Int)= 0.02842536 Iteration 37 RMS(Cart)= 0.00063714 RMS(Int)= 0.02816250 Iteration 38 RMS(Cart)= 0.00062377 RMS(Int)= 0.02790518 Iteration 39 RMS(Cart)= 0.00061084 RMS(Int)= 0.02765321 Iteration 40 RMS(Cart)= 0.00059833 RMS(Int)= 0.02740641 Iteration 41 RMS(Cart)= 0.00058622 RMS(Int)= 0.02716462 Iteration 42 RMS(Cart)= 0.00057449 RMS(Int)= 0.02692769 Iteration 43 RMS(Cart)= 0.00056314 RMS(Int)= 0.02669546 Iteration 44 RMS(Cart)= 0.00055213 RMS(Int)= 0.02646778 Iteration 45 RMS(Cart)= 0.00054146 RMS(Int)= 0.02624451 Iteration 46 RMS(Cart)= 0.00053111 RMS(Int)= 0.02602553 Iteration 47 RMS(Cart)= 0.00052107 RMS(Int)= 0.02581071 Iteration 48 RMS(Cart)= 0.00051133 RMS(Int)= 0.02559992 Iteration 49 RMS(Cart)= 0.00050187 RMS(Int)= 0.02539304 Iteration 50 RMS(Cart)= 0.00049269 RMS(Int)= 0.02518996 Iteration 51 RMS(Cart)= 0.00048376 RMS(Int)= 0.02499058 Iteration 52 RMS(Cart)= 0.00047510 RMS(Int)= 0.02479478 Iteration 53 RMS(Cart)= 0.00046667 RMS(Int)= 0.02460248 Iteration 54 RMS(Cart)= 0.00045848 RMS(Int)= 0.02441356 Iteration 55 RMS(Cart)= 0.00045051 RMS(Int)= 0.02422795 Iteration 56 RMS(Cart)= 0.00044276 RMS(Int)= 0.02404554 Iteration 57 RMS(Cart)= 0.00043521 RMS(Int)= 0.02386626 Iteration 58 RMS(Cart)= 0.00042787 RMS(Int)= 0.02369002 Iteration 59 RMS(Cart)= 0.00042072 RMS(Int)= 0.02351674 Iteration 60 RMS(Cart)= 0.00041376 RMS(Int)= 0.02334634 Iteration 61 RMS(Cart)= 0.00040698 RMS(Int)= 0.02317875 Iteration 62 RMS(Cart)= 0.00040037 RMS(Int)= 0.02301390 Iteration 63 RMS(Cart)= 0.00039392 RMS(Int)= 0.02285171 Iteration 64 RMS(Cart)= 0.00038764 RMS(Int)= 0.02269213 Iteration 65 RMS(Cart)= 0.00038152 RMS(Int)= 0.02253508 Iteration 66 RMS(Cart)= 0.00037555 RMS(Int)= 0.02238051 Iteration 67 RMS(Cart)= 0.00036972 RMS(Int)= 0.02222835 Iteration 68 RMS(Cart)= 0.00036403 RMS(Int)= 0.02207855 Iteration 69 RMS(Cart)= 0.00035848 RMS(Int)= 0.02193104 Iteration 70 RMS(Cart)= 0.00035306 RMS(Int)= 0.02178578 Iteration 71 RMS(Cart)= 0.00034777 RMS(Int)= 0.02164271 Iteration 72 RMS(Cart)= 0.00034260 RMS(Int)= 0.02150179 Iteration 73 RMS(Cart)= 0.00033755 RMS(Int)= 0.02136295 Iteration 74 RMS(Cart)= 0.00033262 RMS(Int)= 0.02122616 Iteration 75 RMS(Cart)= 0.00032780 RMS(Int)= 0.02109136 Iteration 76 RMS(Cart)= 0.00032309 RMS(Int)= 0.02095852 Iteration 77 RMS(Cart)= 0.00031848 RMS(Int)= 0.02082758 Iteration 78 RMS(Cart)= 0.00031398 RMS(Int)= 0.02069851 Iteration 79 RMS(Cart)= 0.00030957 RMS(Int)= 0.02057126 Iteration 80 RMS(Cart)= 0.00030526 RMS(Int)= 0.02044580 Iteration 81 RMS(Cart)= 0.00030104 RMS(Int)= 0.02032209 Iteration 82 RMS(Cart)= 0.00029692 RMS(Int)= 0.02020008 Iteration 83 RMS(Cart)= 0.00029288 RMS(Int)= 0.02007975 Iteration 84 RMS(Cart)= 0.00028892 RMS(Int)= 0.01996106 Iteration 85 RMS(Cart)= 0.00028505 RMS(Int)= 0.01984397 Iteration 86 RMS(Cart)= 0.00028126 RMS(Int)= 0.01972845 Iteration 87 RMS(Cart)= 0.00027755 RMS(Int)= 0.01961446 Iteration 88 RMS(Cart)= 0.00027391 RMS(Int)= 0.01950199 Iteration 89 RMS(Cart)= 0.00027035 RMS(Int)= 0.01939099 Iteration 90 RMS(Cart)= 0.00026686 RMS(Int)= 0.01928143 Iteration 91 RMS(Cart)= 0.00026344 RMS(Int)= 0.01917329 Iteration 92 RMS(Cart)= 0.00026008 RMS(Int)= 0.01906654 Iteration 93 RMS(Cart)= 0.00025679 RMS(Int)= 0.01896115 Iteration 94 RMS(Cart)= 0.00025357 RMS(Int)= 0.01885710 Iteration 95 RMS(Cart)= 0.00025041 RMS(Int)= 0.01875436 Iteration 96 RMS(Cart)= 0.00024731 RMS(Int)= 0.01865290 Iteration 97 RMS(Cart)= 0.00024426 RMS(Int)= 0.01855270 Iteration 98 RMS(Cart)= 0.00024128 RMS(Int)= 0.01845373 Iteration 99 RMS(Cart)= 0.00023835 RMS(Int)= 0.01835598 Iteration100 RMS(Cart)= 0.00023547 RMS(Int)= 0.01825942 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00980670 RMS(Int)= 0.03634152 Iteration 2 RMS(Cart)= 0.00120889 RMS(Int)= 0.03584294 Iteration 3 RMS(Cart)= 0.00117048 RMS(Int)= 0.03536018 Iteration 4 RMS(Cart)= 0.00113402 RMS(Int)= 0.03489243 Iteration 5 RMS(Cart)= 0.00109938 RMS(Int)= 0.03443894 Iteration 6 RMS(Cart)= 0.00106644 RMS(Int)= 0.03399901 Iteration 7 RMS(Cart)= 0.00103507 RMS(Int)= 0.03357200 Iteration 8 RMS(Cart)= 0.00100517 RMS(Int)= 0.03315731 Iteration 9 RMS(Cart)= 0.00097666 RMS(Int)= 0.03275436 Iteration 10 RMS(Cart)= 0.00094944 RMS(Int)= 0.03236263 Iteration 11 RMS(Cart)= 0.00092343 RMS(Int)= 0.03198162 Iteration 12 RMS(Cart)= 0.00089855 RMS(Int)= 0.03161085 Iteration 13 RMS(Cart)= 0.00087474 RMS(Int)= 0.03124991 Iteration 14 RMS(Cart)= 0.00085194 RMS(Int)= 0.03089836 Iteration 15 RMS(Cart)= 0.00083008 RMS(Int)= 0.03055582 Iteration 16 RMS(Cart)= 0.00080912 RMS(Int)= 0.03022193 Iteration 17 RMS(Cart)= 0.00078900 RMS(Int)= 0.02989633 Iteration 18 RMS(Cart)= 0.00076967 RMS(Int)= 0.02957870 Iteration 19 RMS(Cart)= 0.00075110 RMS(Int)= 0.02926874 Iteration 20 RMS(Cart)= 0.00073324 RMS(Int)= 0.02896614 Iteration 21 RMS(Cart)= 0.00071605 RMS(Int)= 0.02867063 Iteration 22 RMS(Cart)= 0.00069950 RMS(Int)= 0.02838195 Iteration 23 RMS(Cart)= 0.00068356 RMS(Int)= 0.02809985 Iteration 24 RMS(Cart)= 0.00066820 RMS(Int)= 0.02782409 Iteration 25 RMS(Cart)= 0.00065338 RMS(Int)= 0.02755444 Iteration 26 RMS(Cart)= 0.00063909 RMS(Int)= 0.02729070 Iteration 27 RMS(Cart)= 0.00062529 RMS(Int)= 0.02703265 Iteration 28 RMS(Cart)= 0.00061196 RMS(Int)= 0.02678010 Iteration 29 RMS(Cart)= 0.00059908 RMS(Int)= 0.02653287 Iteration 30 RMS(Cart)= 0.00058663 RMS(Int)= 0.02629078 Iteration 31 RMS(Cart)= 0.00057459 RMS(Int)= 0.02605366 Iteration 32 RMS(Cart)= 0.00056293 RMS(Int)= 0.02582135 Iteration 33 RMS(Cart)= 0.00055166 RMS(Int)= 0.02559370 Iteration 34 RMS(Cart)= 0.00054074 RMS(Int)= 0.02537056 Iteration 35 RMS(Cart)= 0.00053016 RMS(Int)= 0.02515179 Iteration 36 RMS(Cart)= 0.00051991 RMS(Int)= 0.02493725 Iteration 37 RMS(Cart)= 0.00050997 RMS(Int)= 0.02472682 Iteration 38 RMS(Cart)= 0.00050033 RMS(Int)= 0.02452037 Iteration 39 RMS(Cart)= 0.00049098 RMS(Int)= 0.02431779 Iteration 40 RMS(Cart)= 0.00048190 RMS(Int)= 0.02411895 Iteration 41 RMS(Cart)= 0.00047309 RMS(Int)= 0.02392376 Iteration 42 RMS(Cart)= 0.00046453 RMS(Int)= 0.02373210 Iteration 43 RMS(Cart)= 0.00045622 RMS(Int)= 0.02354388 Iteration 44 RMS(Cart)= 0.00044814 RMS(Int)= 0.02335899 Iteration 45 RMS(Cart)= 0.00044028 RMS(Int)= 0.02317735 Iteration 46 RMS(Cart)= 0.00043265 RMS(Int)= 0.02299887 Iteration 47 RMS(Cart)= 0.00042522 RMS(Int)= 0.02282346 Iteration 48 RMS(Cart)= 0.00041799 RMS(Int)= 0.02265104 Iteration 49 RMS(Cart)= 0.00041095 RMS(Int)= 0.02248152 Iteration 50 RMS(Cart)= 0.00040410 RMS(Int)= 0.02231484 Iteration 51 RMS(Cart)= 0.00039743 RMS(Int)= 0.02215091 Iteration 52 RMS(Cart)= 0.00039094 RMS(Int)= 0.02198967 Iteration 53 RMS(Cart)= 0.00038461 RMS(Int)= 0.02183104 Iteration 54 RMS(Cart)= 0.00037844 RMS(Int)= 0.02167497 Iteration 55 RMS(Cart)= 0.00037243 RMS(Int)= 0.02152138 Iteration 56 RMS(Cart)= 0.00036656 RMS(Int)= 0.02137022 Iteration 57 RMS(Cart)= 0.00036084 RMS(Int)= 0.02122142 Iteration 58 RMS(Cart)= 0.00035527 RMS(Int)= 0.02107493 Iteration 59 RMS(Cart)= 0.00034982 RMS(Int)= 0.02093069 Iteration 60 RMS(Cart)= 0.00034451 RMS(Int)= 0.02078864 Iteration 61 RMS(Cart)= 0.00033932 RMS(Int)= 0.02064875 Iteration 62 RMS(Cart)= 0.00033426 RMS(Int)= 0.02051094 Iteration 63 RMS(Cart)= 0.00032932 RMS(Int)= 0.02037518 Iteration 64 RMS(Cart)= 0.00032449 RMS(Int)= 0.02024142 Iteration 65 RMS(Cart)= 0.00031977 RMS(Int)= 0.02010961 Iteration 66 RMS(Cart)= 0.00031515 RMS(Int)= 0.01997971 Iteration 67 RMS(Cart)= 0.00031065 RMS(Int)= 0.01985167 Iteration 68 RMS(Cart)= 0.00030624 RMS(Int)= 0.01972545 Iteration 69 RMS(Cart)= 0.00030193 RMS(Int)= 0.01960102 Iteration 70 RMS(Cart)= 0.00029772 RMS(Int)= 0.01947833 Iteration 71 RMS(Cart)= 0.00029360 RMS(Int)= 0.01935735 Iteration 72 RMS(Cart)= 0.00028956 RMS(Int)= 0.01923803 Iteration 73 RMS(Cart)= 0.00028562 RMS(Int)= 0.01912035 Iteration 74 RMS(Cart)= 0.00028176 RMS(Int)= 0.01900427 Iteration 75 RMS(Cart)= 0.00027798 RMS(Int)= 0.01888975 Iteration 76 RMS(Cart)= 0.00027427 RMS(Int)= 0.01877676 Iteration 77 RMS(Cart)= 0.00027065 RMS(Int)= 0.01866527 Iteration 78 RMS(Cart)= 0.00026710 RMS(Int)= 0.01855525 Iteration 79 RMS(Cart)= 0.00026362 RMS(Int)= 0.01844666 Iteration 80 RMS(Cart)= 0.00026022 RMS(Int)= 0.01833949 Iteration 81 RMS(Cart)= 0.00025688 RMS(Int)= 0.01823370 Iteration 82 RMS(Cart)= 0.00025361 RMS(Int)= 0.01812926 Iteration 83 RMS(Cart)= 0.00025041 RMS(Int)= 0.01802615 Iteration 84 RMS(Cart)= 0.00024726 RMS(Int)= 0.01792433 Iteration 85 RMS(Cart)= 0.00024418 RMS(Int)= 0.01782380 Iteration 86 RMS(Cart)= 0.00024116 RMS(Int)= 0.01772451 Iteration 87 RMS(Cart)= 0.00023820 RMS(Int)= 0.01762645 Iteration 88 RMS(Cart)= 0.00023530 RMS(Int)= 0.01752959 Iteration 89 RMS(Cart)= 0.00023245 RMS(Int)= 0.01743391 Iteration 90 RMS(Cart)= 0.00022965 RMS(Int)= 0.01733939 Iteration 91 RMS(Cart)= 0.00022691 RMS(Int)= 0.01724600 Iteration 92 RMS(Cart)= 0.00022421 RMS(Int)= 0.01715373 Iteration 93 RMS(Cart)= 0.00022157 RMS(Int)= 0.01706255 Iteration 94 RMS(Cart)= 0.00021898 RMS(Int)= 0.01697245 Iteration 95 RMS(Cart)= 0.00021643 RMS(Int)= 0.01688340 Iteration 96 RMS(Cart)= 0.00021393 RMS(Int)= 0.01679538 Iteration 97 RMS(Cart)= 0.00021147 RMS(Int)= 0.01670838 Iteration 98 RMS(Cart)= 0.00020906 RMS(Int)= 0.01662239 Iteration 99 RMS(Cart)= 0.00020669 RMS(Int)= 0.01653737 Iteration100 RMS(Cart)= 0.00020436 RMS(Int)= 0.01645331 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00784536 RMS(Int)= 0.02907753 Iteration 2 RMS(Cart)= 0.00352978 RMS(Int)= 0.02761967 Iteration 3 RMS(Cart)= 0.00337921 RMS(Int)= 0.02622378 Iteration 4 RMS(Cart)= 0.00325756 RMS(Int)= 0.02487796 Iteration 5 RMS(Cart)= 0.00316185 RMS(Int)= 0.02357154 Iteration 6 RMS(Cart)= 0.00308995 RMS(Int)= 0.02229473 Iteration 7 RMS(Cart)= 0.00304050 RMS(Int)= 0.02103828 Iteration 8 RMS(Cart)= 0.00301284 RMS(Int)= 0.01979326 Iteration 9 RMS(Cart)= 0.00300700 RMS(Int)= 0.01855068 Iteration 10 RMS(Cart)= 0.00302382 RMS(Int)= 0.01730126 Iteration 11 RMS(Cart)= 0.00306514 RMS(Int)= 0.01603499 Iteration 12 RMS(Cart)= 0.00313416 RMS(Int)= 0.01474057 Iteration 13 RMS(Cart)= 0.00323613 RMS(Int)= 0.01340463 Iteration 14 RMS(Cart)= 0.00337963 RMS(Int)= 0.01201047 Iteration 15 RMS(Cart)= 0.00357902 RMS(Int)= 0.01053584 Iteration 16 RMS(Cart)= 0.00385973 RMS(Int)= 0.00894892 Iteration 17 RMS(Cart)= 0.00427052 RMS(Int)= 0.00720057 Iteration 18 RMS(Cart)= 0.00491419 RMS(Int)= 0.00521030 Iteration 19 RMS(Cart)= 0.00599603 RMS(Int)= 0.00289509 Iteration 20 RMS(Cart)= 0.00612815 RMS(Int)= 0.00142524 Iteration 21 RMS(Cart)= 0.00010432 RMS(Int)= 0.00138697 Iteration 22 RMS(Cart)= 0.00001008 RMS(Int)= 0.00138696 Iteration 23 RMS(Cart)= 0.00000003 RMS(Int)= 0.00138696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36197 0.00102 0.00000 -0.00975 -0.00390 4.35806 R2 4.33514 -0.00192 0.00000 -0.03612 -0.01445 4.32069 R3 4.30725 0.00013 0.00000 -0.00450 -0.00180 4.30545 R4 3.58859 -0.00073 0.00000 0.04227 0.01686 3.60545 R5 3.66171 0.00121 0.00000 0.10535 0.04210 3.70381 R6 2.05122 -0.00184 0.00000 0.00040 0.00016 2.05138 R7 2.05535 -0.00316 0.00000 -0.00021 -0.00008 2.05526 R8 2.69829 -0.00836 0.00000 -0.01376 -0.00539 2.69290 R9 2.04860 -0.00195 0.00000 -0.00383 -0.00153 2.04707 R10 2.04767 -0.00203 0.00000 -0.00067 -0.00027 2.04740 A1 1.59529 -0.00036 0.00000 0.02786 0.01648 1.61177 A2 1.59194 0.00019 0.00000 0.02423 0.01059 1.60252 A3 2.50502 -0.00116 0.00000 -0.28853 -0.11452 2.39050 A4 3.01569 0.00372 0.00000 0.30922 0.12282 3.13851 A5 1.61606 0.00046 0.00000 0.06848 0.02900 1.64506 A6 1.52880 0.00083 0.00000 -0.00839 0.00036 1.52917 A7 1.62125 0.00016 0.00000 0.06088 0.02463 1.64588 A8 1.53955 0.00009 0.00000 -0.00025 -0.00074 1.53881 A9 1.94680 -0.00135 0.00000 -0.02059 -0.00814 1.93866 A10 1.94399 -0.00087 0.00000 -0.02307 -0.00944 1.93455 A11 2.02355 0.00132 0.00000 0.00077 0.00019 2.02374 A12 2.08574 -0.00066 0.00000 -0.00626 0.00006 2.08579 A13 2.07404 -0.00069 0.00000 0.01513 0.00359 2.07763 A14 1.94381 -0.00007 0.00000 -0.00916 -0.00324 1.94057 A15 1.95740 -0.00089 0.00000 -0.01347 -0.00577 1.95164 A16 2.07220 -0.00010 0.00000 0.00897 0.00444 2.07664 A17 2.08617 -0.00081 0.00000 -0.00498 -0.00288 2.08329 A18 2.03836 0.00097 0.00000 0.01086 0.00430 2.04266 D1 -1.13368 0.00001 0.00000 0.00711 -0.00027 -1.13395 D2 1.15745 -0.00009 0.00000 -0.02973 -0.01493 1.14253 D3 0.53981 -0.00019 0.00000 0.09435 0.03737 0.57718 D4 2.83094 -0.00029 0.00000 0.05750 0.02272 2.85366 D5 -2.80858 -0.00032 0.00000 -0.06159 -0.02370 -2.83228 D6 -0.51745 -0.00042 0.00000 -0.09844 -0.03835 -0.55581 D7 -1.19374 -0.00029 0.00000 -0.07133 -0.02856 -1.22230 D8 1.12737 0.00020 0.00000 -0.07671 -0.03070 1.09667 D9 -2.62736 0.00023 0.00000 0.12188 0.04844 -2.57892 D10 -0.30626 0.00072 0.00000 0.11649 0.04631 -0.25995 D11 0.29847 -0.00047 0.00000 -0.08183 -0.03337 0.26510 D12 2.61958 0.00001 0.00000 -0.08722 -0.03550 2.58407 D13 2.68126 0.00024 0.00000 0.02584 0.01066 2.69191 D14 -0.01203 -0.00013 0.00000 -0.01326 -0.00503 -0.01706 D15 0.02336 -0.00007 0.00000 0.00377 0.00181 0.02517 D16 -2.66993 -0.00044 0.00000 -0.03533 -0.01387 -2.68380 Item Value Threshold Converged? Maximum Force 0.008358 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.330592 0.001800 NO RMS Displacement 0.077992 0.001200 NO Predicted change in Energy=-9.882049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.014510 0.396348 -0.073355 2 17 0 -1.000262 -1.812595 0.589116 3 17 0 -3.276108 0.378932 -0.408843 4 17 0 1.235092 0.378255 -0.433664 5 6 0 -1.010138 2.106212 0.773110 6 1 0 -1.922046 2.263144 1.340739 7 1 0 -0.079821 2.268540 1.312584 8 6 0 -1.027047 2.271935 -0.642140 9 1 0 -0.107074 2.532846 -1.151094 10 1 0 -1.954766 2.537123 -1.134941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.306188 0.000000 3 Cl 2.286412 3.313335 0.000000 4 Cl 2.278345 3.292827 4.511268 0.000000 5 C 1.907919 3.923136 3.084660 3.079479 0.000000 6 H 2.511616 4.245736 2.905990 4.082748 1.085545 7 H 2.509895 4.245737 4.092698 2.889906 1.087599 8 C 1.959974 4.266157 2.948926 2.957491 1.425020 9 H 2.559215 4.765393 3.902955 2.637873 2.167971 10 H 2.567871 4.775301 2.632670 3.915059 2.172249 6 7 8 9 10 6 H 0.000000 7 H 1.842448 0.000000 8 C 2.175526 2.172140 0.000000 9 H 3.094527 2.477964 1.083263 0.000000 10 H 2.491009 3.094823 1.083439 1.847768 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.001255 -0.092654 -0.001752 2 17 0 -0.047320 2.199328 0.249170 3 17 0 2.261669 -0.101363 -0.345455 4 17 0 -2.248996 -0.175072 -0.348794 5 6 0 0.025916 -1.620442 1.140795 6 1 0 0.941257 -1.657650 1.723182 7 1 0 -0.900691 -1.696597 1.705127 8 6 0 0.042927 -2.039882 -0.220992 9 1 0 -0.873651 -2.403013 -0.669858 10 1 0 0.973897 -2.375670 -0.661877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6691228 1.2865195 0.8040649 Leave Link 202 at Sat Feb 6 19:35:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 732.0693747704 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:35:14 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 92 92 92 92 92 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:14 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 19:35:14 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.75817140395 Leave Link 401 at Sat Feb 6 19:35:16 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47045950469 DIIS: error= 7.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47045950469 IErMin= 1 ErrMin= 7.99D-03 ErrMax= 7.99D-03 EMaxC= 1.00D-01 BMatC= 8.41D-03 BMatP= 8.41D-03 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.130 Goal= None Shift= 0.000 GapD= 0.130 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.32D-03 MaxDP=3.08D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47983227133 Delta-E= -0.009372766645 Rises=F Damp=F DIIS: error= 2.64D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47983227133 IErMin= 2 ErrMin= 2.64D-03 ErrMax= 2.64D-03 EMaxC= 1.00D-01 BMatC= 5.43D-04 BMatP= 8.41D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.64D-02 Coeff-Com: 0.397D-01 0.960D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.387D-01 0.961D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=1.47D-02 DE=-9.37D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47403774907 Delta-E= 0.005794522263 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47983227133 IErMin= 2 ErrMin= 2.64D-03 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 5.43D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.875D+00 0.125D+00 Coeff: 0.000D+00 0.875D+00 0.125D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=6.20D-04 MaxDP=7.85D-03 DE= 5.79D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47995475656 Delta-E= -0.005917007491 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47995475656 IErMin= 2 ErrMin= 2.64D-03 ErrMax= 3.32D-03 EMaxC= 1.00D-01 BMatC= 7.74D-04 BMatP= 5.43D-04 IDIUse=3 WtCom= 1.48D-01 WtEn= 8.52D-01 Coeff-Com: -0.171D-01 0.440D+00-0.770D-01 0.654D+00 Coeff-En: 0.000D+00 0.448D+00 0.000D+00 0.552D+00 Coeff: -0.253D-02 0.447D+00-0.114D-01 0.567D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.05D-04 MaxDP=6.31D-03 DE=-5.92D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48014004205 Delta-E= -0.000185285489 Rises=F Damp=F DIIS: error= 3.00D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48014004205 IErMin= 2 ErrMin= 2.64D-03 ErrMax= 3.00D-03 EMaxC= 1.00D-01 BMatC= 5.54D-04 BMatP= 5.43D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 Coeff-Com: 0.589D-03-0.117D+00 0.272D+00-0.233D+00 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.424D+00 0.576D+00 Coeff: 0.571D-03-0.113D+00 0.264D+00-0.213D+00 0.106D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=2.68D-03 DE=-1.85D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48045591422 Delta-E= -0.000315872172 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48045591422 IErMin= 6 ErrMin= 6.68D-05 ErrMax= 6.68D-05 EMaxC= 1.00D-01 BMatC= 6.07D-07 BMatP= 5.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.671D-01 0.737D-01-0.809D-01 0.300D+00 0.773D+00 Coeff: 0.130D-02-0.671D-01 0.737D-01-0.809D-01 0.300D+00 0.773D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=2.81D-04 DE=-3.16D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48045758970 Delta-E= -0.000001675480 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48045758970 IErMin= 7 ErrMin= 4.92D-05 ErrMax= 4.92D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 6.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03-0.664D-02-0.228D-01 0.111D-01-0.889D-01 0.393D+00 Coeff-Com: 0.714D+00 Coeff: 0.471D-03-0.664D-02-0.228D-01 0.111D-01-0.889D-01 0.393D+00 Coeff: 0.714D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.74D-04 DE=-1.68D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48045814413 Delta-E= -0.000000554423 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48045814413 IErMin= 8 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04 0.484D-02-0.129D-01 0.656D-02-0.495D-01 0.139D-01 Coeff-Com: 0.206D+00 0.831D+00 Coeff: 0.129D-04 0.484D-02-0.129D-01 0.656D-02-0.495D-01 0.139D-01 Coeff: 0.206D+00 0.831D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=8.47D-05 DE=-5.54D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48045825369 Delta-E= -0.000000109565 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48045825369 IErMin= 9 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 7.16D-09 BMatP= 5.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-04 0.371D-02-0.146D-03-0.242D-02-0.262D-02-0.905D-01 Coeff-Com: -0.563D-01 0.415D+00 0.733D+00 Coeff: -0.852D-04 0.371D-02-0.146D-03-0.242D-02-0.262D-02-0.905D-01 Coeff: -0.563D-01 0.415D+00 0.733D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=6.24D-05 DE=-1.10D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48045828648 Delta-E= -0.000000032791 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48045828648 IErMin=10 ErrMin= 8.20D-06 ErrMax= 8.20D-06 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 7.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-04-0.384D-04 0.290D-02-0.247D-02 0.786D-02-0.199D-01 Coeff-Com: -0.456D-01-0.854D-01 0.123D+00 0.102D+01 Coeff: -0.272D-04-0.384D-04 0.290D-02-0.247D-02 0.786D-02-0.199D-01 Coeff: -0.456D-01-0.854D-01 0.123D+00 0.102D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=4.83D-05 DE=-3.28D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48045829997 Delta-E= -0.000000013486 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48045829997 IErMin=11 ErrMin= 4.30D-06 ErrMax= 4.30D-06 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 3.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-04-0.146D-02 0.826D-03 0.839D-03 0.398D-02 0.303D-01 Coeff-Com: 0.440D-02-0.196D+00-0.261D+00 0.370D+00 0.105D+01 Coeff: 0.196D-04-0.146D-02 0.826D-03 0.839D-03 0.398D-02 0.303D-01 Coeff: 0.440D-02-0.196D+00-0.261D+00 0.370D+00 0.105D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=3.92D-05 DE=-1.35D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48045830434 Delta-E= -0.000000004374 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.48045830434 IErMin=12 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 5.22D-10 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.460D-03-0.632D-03 0.132D-02-0.311D-03 0.136D-01 Coeff-Com: 0.876D-02-0.408D-01-0.100D+00-0.602D-01 0.261D+00 0.918D+00 Coeff: 0.129D-04-0.460D-03-0.632D-03 0.132D-02-0.311D-03 0.136D-01 Coeff: 0.876D-02-0.408D-01-0.100D+00-0.602D-01 0.261D+00 0.918D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=1.20D-05 DE=-4.37D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48045830510 Delta-E= -0.000000000759 Rises=F Damp=F DIIS: error= 7.79D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.48045830510 IErMin=13 ErrMin= 7.79D-07 ErrMax= 7.79D-07 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05 0.192D-03-0.364D-04-0.256D-03-0.603D-03-0.518D-02 Coeff-Com: -0.149D-02 0.347D-01 0.447D-01-0.559D-01-0.196D+00-0.286D-01 Coeff-Com: 0.121D+01 Coeff: -0.132D-05 0.192D-03-0.364D-04-0.256D-03-0.603D-03-0.518D-02 Coeff: -0.149D-02 0.347D-01 0.447D-01-0.559D-01-0.196D+00-0.286D-01 Coeff: 0.121D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=4.27D-06 DE=-7.59D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.48045830517 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.48045830517 IErMin=14 ErrMin= 6.20D-08 ErrMax= 6.20D-08 EMaxC= 1.00D-01 BMatC= 8.58D-13 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-05 0.860D-04 0.269D-04-0.166D-03-0.190D-03-0.259D-02 Coeff-Com: -0.907D-03 0.132D-01 0.210D-01-0.145D-01-0.795D-01-0.718D-01 Coeff-Com: 0.426D+00 0.709D+00 Coeff: -0.103D-05 0.860D-04 0.269D-04-0.166D-03-0.190D-03-0.259D-02 Coeff: -0.907D-03 0.132D-01 0.210D-01-0.145D-01-0.795D-01-0.718D-01 Coeff: 0.426D+00 0.709D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=4.34D-07 DE=-6.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.48045830517 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.48045830517 IErMin=15 ErrMin= 3.84D-08 ErrMax= 3.84D-08 EMaxC= 1.00D-01 BMatC= 3.04D-13 BMatP= 8.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-06 0.256D-05 0.176D-04-0.274D-04 0.167D-04-0.196D-03 Coeff-Com: -0.660D-04-0.864D-03 0.103D-02 0.428D-02 0.869D-03-0.308D-01 Coeff-Com: -0.267D-01 0.388D+00 0.664D+00 Coeff: -0.189D-06 0.256D-05 0.176D-04-0.274D-04 0.167D-04-0.196D-03 Coeff: -0.660D-04-0.864D-03 0.103D-02 0.428D-02 0.869D-03-0.308D-01 Coeff: -0.267D-01 0.388D+00 0.664D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.99D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.48045830519 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.48045830519 IErMin=16 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 3.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-07-0.650D-05-0.491D-05 0.159D-04 0.529D-05 0.304D-03 Coeff-Com: 0.124D-03-0.114D-02-0.240D-02 0.132D-02 0.731D-02 0.103D-01 Coeff-Com: -0.422D-01-0.888D-01-0.465D-01 0.116D+01 Coeff: 0.804D-07-0.650D-05-0.491D-05 0.159D-04 0.529D-05 0.304D-03 Coeff: 0.124D-03-0.114D-02-0.240D-02 0.132D-02 0.731D-02 0.103D-01 Coeff: -0.422D-01-0.888D-01-0.465D-01 0.116D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=6.86D-09 MaxDP=1.18D-07 DE=-1.64D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48045831 A.U. after 16 cycles Convg = 0.6859D-08 -V/T = 2.0039 KE= 2.942073867370D+03 PE=-8.509750072491D+03 EE= 1.882126372045D+03 Leave Link 502 at Sat Feb 6 19:35:38 2010, MaxMem= 33554432 cpu: 22.3 (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 19:35:38 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:35:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:35:44 2010, MaxMem= 33554432 cpu: 5.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.66974558D-02-1.98658736D+00 3.92988399D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001281467 0.005659119 -0.000790020 2 17 -0.000403825 -0.000726855 0.001388211 3 17 0.001888858 -0.000466709 0.000012971 4 17 -0.000803136 0.000266534 -0.000476490 5 6 0.001368970 -0.000152220 -0.005335105 6 1 0.000652123 -0.000954150 -0.001813556 7 1 -0.002048479 -0.001339739 -0.001986460 8 6 0.000428384 -0.000347875 0.005800665 9 1 -0.000771073 -0.000693737 0.001429833 10 1 0.000969646 -0.001244369 0.001769952 ------------------------------------------------------------------- Cartesian Forces: Max 0.005800665 RMS 0.002075698 Leave Link 716 at Sat Feb 6 19:35:44 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 0.007714763 RMS 0.001659818 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 = .16598D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 DE= -7.76D-04 DEPred=-9.88D-04 R= 7.85D-01 SS= 1.41D+00 RLast= 2.14D-01 DXNew= 9.0154D-01 6.4155D-01 Trust test= 7.85D-01 RLast= 2.14D-01 DXMaxT set to 6.42D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00415 0.01809 0.03053 0.03158 Eigenvalues --- 0.03199 0.03633 0.04884 0.07557 0.07738 Eigenvalues --- 0.10673 0.12092 0.12451 0.13807 0.15629 Eigenvalues --- 0.16433 0.20287 0.24510 0.31843 0.46698 Eigenvalues --- 0.47308 0.47685 0.56485 3.093401000.00000 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=-1.93543378D-03 EMin= 6.32445590D-04 Quartic linear search produced a step of 1.61826. Iteration 1 RMS(Cart)= 0.02038636 RMS(Int)= 0.65599854 Iteration 2 RMS(Cart)= 0.12065620 RMS(Int)= 0.62717713 Iteration 3 RMS(Cart)= 0.01249560 RMS(Int)= 0.59910129 Iteration 4 RMS(Cart)= 0.00602896 RMS(Int)= 0.56471489 Iteration 5 RMS(Cart)= 0.00483375 RMS(Int)= 0.52379181 Iteration 6 RMS(Cart)= 0.00621668 RMS(Int)= 0.48660281 Iteration 7 RMS(Cart)= 0.00562258 RMS(Int)= 0.45758110 Iteration 8 RMS(Cart)= 0.00371752 RMS(Int)= 0.43910419 Iteration 9 RMS(Cart)= 0.00199673 RMS(Int)= 0.42956300 Iteration 10 RMS(Cart)= 0.00117134 RMS(Int)= 0.42405600 Iteration 11 RMS(Cart)= 0.00088762 RMS(Int)= 0.41983965 Iteration 12 RMS(Cart)= 0.00076640 RMS(Int)= 0.41612923 Iteration 13 RMS(Cart)= 0.00069999 RMS(Int)= 0.41266467 Iteration 14 RMS(Cart)= 0.00065719 RMS(Int)= 0.40933356 Iteration 15 RMS(Cart)= 0.00062664 RMS(Int)= 0.40607572 Iteration 16 RMS(Cart)= 0.00060333 RMS(Int)= 0.40285208 Iteration 17 RMS(Cart)= 0.00058479 RMS(Int)= 0.39963156 Iteration 18 RMS(Cart)= 0.00056970 RMS(Int)= 0.39638303 Iteration 19 RMS(Cart)= 0.00055734 RMS(Int)= 0.39306715 Iteration 20 RMS(Cart)= 0.00054739 RMS(Int)= 0.38962127 Iteration 21 RMS(Cart)= 0.00053985 RMS(Int)= 0.38591880 Iteration 22 RMS(Cart)= 0.00053529 RMS(Int)= 0.38160209 Iteration 23 RMS(Cart)= 0.00053596 RMS(Int)= 0.37446651 Iteration 24 RMS(Cart)= 0.00055692 RMS(Int)= 0.32761957 Iteration 25 RMS(Cart)= 0.00238943 RMS(Int)= 0.37758652 Iteration 26 RMS(Cart)= 0.00063270 RMS(Int)= 0.37382310 Iteration 27 RMS(Cart)= 0.00062461 RMS(Int)= 0.36933972 Iteration 28 RMS(Cart)= 0.00062298 RMS(Int)= 0.36072967 Iteration 29 RMS(Cart)= 0.00065272 RMS(Int)= 0.34270413 Iteration 30 RMS(Cart)= 0.00225196 RMS(Int)= 0.36212167 Iteration 31 RMS(Cart)= 0.00072664 RMS(Int)= 0.35780958 Iteration 32 RMS(Cart)= 0.00071968 RMS(Int)= 0.35077444 Iteration 33 RMS(Cart)= 0.00073511 RMS(Int)= 0.35088152 Iteration 34 RMS(Cart)= 0.00217470 RMS(Int)= 0.35402319 Iteration 35 RMS(Cart)= 0.00078597 RMS(Int)= 0.34947448 Iteration 36 RMS(Cart)= 0.00077903 RMS(Int)= 0.34013453 Iteration 37 RMS(Cart)= 0.00081207 RMS(Int)= 0.36366164 Iteration 38 RMS(Cart)= 0.00207614 RMS(Int)= 0.34087076 Iteration 39 RMS(Cart)= 0.00087150 RMS(Int)= 0.33496198 Iteration 40 RMS(Cart)= 0.00087415 RMS(Int)= 0.36031533 Iteration 41 RMS(Cart)= 0.00208626 RMS(Int)= 0.34480191 Iteration 42 RMS(Cart)= 0.00085844 RMS(Int)= 0.34001883 Iteration 43 RMS(Cart)= 0.00085135 RMS(Int)= 0.32613395 Iteration 44 RMS(Cart)= 0.00092313 RMS(Int)= 0.37869259 Iteration 45 RMS(Cart)= 0.00196704 RMS(Int)= 0.32534071 Iteration 46 RMS(Cart)= 0.00098280 RMS(Int)= 0.31278739 Iteration 47 RMS(Cart)= 0.00104515 RMS(Int)= 0.39218078 Iteration 48 RMS(Cart)= 0.00186867 RMS(Int)= 0.31176050 Iteration 49 RMS(Cart)= 0.00109555 RMS(Int)= 0.26021476 Iteration 50 RMS(Cart)= 0.00319966 RMS(Int)= 0.44799051 Iteration 51 RMS(Cart)= 0.00036097 RMS(Int)= 0.44309786 Iteration 52 RMS(Cart)= 0.00028819 RMS(Int)= 0.43946305 Iteration 53 RMS(Cart)= 0.00027468 RMS(Int)= 0.43610527 Iteration 54 RMS(Cart)= 0.00027169 RMS(Int)= 0.43284650 Iteration 55 RMS(Cart)= 0.00027256 RMS(Int)= 0.42961094 Iteration 56 RMS(Cart)= 0.00027534 RMS(Int)= 0.42634521 Iteration 57 RMS(Cart)= 0.00027937 RMS(Int)= 0.42299014 Iteration 58 RMS(Cart)= 0.00028449 RMS(Int)= 0.41944913 Iteration 59 RMS(Cart)= 0.00029110 RMS(Int)= 0.41549512 Iteration 60 RMS(Cart)= 0.00030038 RMS(Int)= 0.41020685 Iteration 61 RMS(Cart)= 0.00031806 RMS(Int)= 0.25209072 Iteration 62 RMS(Cart)= 0.00331630 RMS(Int)= 0.45672285 Iteration 63 RMS(Cart)= 0.00068434 RMS(Int)= 0.44355832 Iteration 64 RMS(Cart)= 0.00027005 RMS(Int)= 0.43997328 Iteration 65 RMS(Cart)= 0.00026000 RMS(Int)= 0.43663670 Iteration 66 RMS(Cart)= 0.00025882 RMS(Int)= 0.43338567 Iteration 67 RMS(Cart)= 0.00026091 RMS(Int)= 0.43014743 Iteration 68 RMS(Cart)= 0.00026466 RMS(Int)= 0.42686726 Iteration 69 RMS(Cart)= 0.00026956 RMS(Int)= 0.42347952 Iteration 70 RMS(Cart)= 0.00027553 RMS(Int)= 0.41986814 Iteration 71 RMS(Cart)= 0.00028314 RMS(Int)= 0.41573075 Iteration 72 RMS(Cart)= 0.00029406 RMS(Int)= 0.40948850 Iteration 73 RMS(Cart)= 0.00031813 RMS(Int)= 0.29144867 Iteration 74 RMS(Cart)= 0.00277539 RMS(Int)= 0.41497607 Iteration 75 RMS(Cart)= 0.00041841 RMS(Int)= 0.41172455 Iteration 76 RMS(Cart)= 0.00041439 RMS(Int)= 0.40840378 Iteration 77 RMS(Cart)= 0.00041204 RMS(Int)= 0.40494483 Iteration 78 RMS(Cart)= 0.00041151 RMS(Int)= 0.40120536 Iteration 79 RMS(Cart)= 0.00041349 RMS(Int)= 0.39675878 Iteration 80 RMS(Cart)= 0.00042058 RMS(Int)= 0.38827724 Iteration 81 RMS(Cart)= 0.00045481 RMS(Int)= 0.31559513 Iteration 82 RMS(Cart)= 0.00250889 RMS(Int)= 0.38985732 Iteration 83 RMS(Cart)= 0.00055429 RMS(Int)= 0.38630968 Iteration 84 RMS(Cart)= 0.00054769 RMS(Int)= 0.38238446 Iteration 85 RMS(Cart)= 0.00054487 RMS(Int)= 0.37734678 Iteration 86 RMS(Cart)= 0.00055072 RMS(Int)= 0.34541321 Iteration 87 RMS(Cart)= 0.00075771 RMS(Int)= 0.35975043 Iteration 88 RMS(Cart)= 0.00211698 RMS(Int)= 0.34430183 Iteration 89 RMS(Cart)= 0.00083639 RMS(Int)= 0.33785637 Iteration 90 RMS(Cart)= 0.00084449 RMS(Int)= 0.36202844 Iteration 91 RMS(Cart)= 0.00207578 RMS(Int)= 0.34296159 Iteration 92 RMS(Cart)= 0.00086761 RMS(Int)= 0.33790428 Iteration 93 RMS(Cart)= 0.00086282 RMS(Int)= 0.30529268 Iteration 94 RMS(Cart)= 0.00110718 RMS(Int)= 0.40056270 Iteration 95 RMS(Cart)= 0.00181972 RMS(Int)= 0.30211090 Iteration 96 RMS(Cart)= 0.00117317 RMS(Int)= 0.39865920 Iteration 97 RMS(Cart)= 0.00179991 RMS(Int)= 0.30666732 Iteration 98 RMS(Cart)= 0.00116003 RMS(Int)= 0.29230480 Iteration 99 RMS(Cart)= 0.00124669 RMS(Int)= 0.41353632 Iteration100 RMS(Cart)= 0.00172668 RMS(Int)= 0.28950560 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01960903 RMS(Int)= 0.65811825 Iteration 2 RMS(Cart)= 0.11326946 RMS(Int)= 0.62844108 Iteration 3 RMS(Cart)= 0.01110154 RMS(Int)= 0.59975679 Iteration 4 RMS(Cart)= 0.00526551 RMS(Int)= 0.56458204 Iteration 5 RMS(Cart)= 0.00445937 RMS(Int)= 0.52357332 Iteration 6 RMS(Cart)= 0.00572697 RMS(Int)= 0.48731138 Iteration 7 RMS(Cart)= 0.00482675 RMS(Int)= 0.46083099 Iteration 8 RMS(Cart)= 0.00290511 RMS(Int)= 0.44585021 Iteration 9 RMS(Cart)= 0.00150533 RMS(Int)= 0.43845542 Iteration 10 RMS(Cart)= 0.00098433 RMS(Int)= 0.43365073 Iteration 11 RMS(Cart)= 0.00080045 RMS(Int)= 0.42968992 Iteration 12 RMS(Cart)= 0.00071309 RMS(Int)= 0.42609139 Iteration 13 RMS(Cart)= 0.00066148 RMS(Int)= 0.42267840 Iteration 14 RMS(Cart)= 0.00062653 RMS(Int)= 0.41936727 Iteration 15 RMS(Cart)= 0.00060071 RMS(Int)= 0.41610934 Iteration 16 RMS(Cart)= 0.00058055 RMS(Int)= 0.41287009 Iteration 17 RMS(Cart)= 0.00056425 RMS(Int)= 0.40961905 Iteration 18 RMS(Cart)= 0.00055086 RMS(Int)= 0.40632209 Iteration 19 RMS(Cart)= 0.00053986 RMS(Int)= 0.40293103 Iteration 20 RMS(Cart)= 0.00053109 RMS(Int)= 0.39936019 Iteration 21 RMS(Cart)= 0.00052476 RMS(Int)= 0.39541052 Iteration 22 RMS(Cart)= 0.00052192 RMS(Int)= 0.39034986 Iteration 23 RMS(Cart)= 0.00052715 RMS(Int)= 0.36058621 Iteration 24 RMS(Cart)= 0.00069831 RMS(Int)= 0.34025872 Iteration 25 RMS(Cart)= 0.00218292 RMS(Int)= 0.35970754 Iteration 26 RMS(Cart)= 0.00078716 RMS(Int)= 0.35427504 Iteration 27 RMS(Cart)= 0.00078560 RMS(Int)= 0.29431181 Iteration 28 RMS(Cart)= 0.00261044 RMS(Int)= 0.40756425 Iteration 29 RMS(Cart)= 0.00052465 RMS(Int)= 0.40416412 Iteration 30 RMS(Cart)= 0.00051687 RMS(Int)= 0.40057490 Iteration 31 RMS(Cart)= 0.00051151 RMS(Int)= 0.39658106 Iteration 32 RMS(Cart)= 0.00050973 RMS(Int)= 0.39134432 Iteration 33 RMS(Cart)= 0.00051678 RMS(Int)= 0.25880876 Iteration 34 RMS(Cart)= 0.00167221 RMS(Int)= 0.44474456 Iteration 35 RMS(Cart)= 0.00148006 RMS(Int)= 0.42089929 Iteration 36 RMS(Cart)= 0.00155878 RMS(Int)= 0.28123590 Iteration 37 RMS(Cart)= 0.00146734 RMS(Int)= 0.38556016 Iteration 38 RMS(Cart)= 0.00179423 RMS(Int)= 0.31570547 Iteration 39 RMS(Cart)= 0.00114531 RMS(Int)= 0.30755727 Iteration 40 RMS(Cart)= 0.00116240 RMS(Int)= 0.39167552 Iteration 41 RMS(Cart)= 0.00177697 RMS(Int)= 0.30847378 Iteration 42 RMS(Cart)= 0.00118418 RMS(Int)= 0.29484031 Iteration 43 RMS(Cart)= 0.00260416 RMS(Int)= 0.40703810 Iteration 44 RMS(Cart)= 0.00052694 RMS(Int)= 0.40363235 Iteration 45 RMS(Cart)= 0.00051910 RMS(Int)= 0.40003209 Iteration 46 RMS(Cart)= 0.00051374 RMS(Int)= 0.39601224 Iteration 47 RMS(Cart)= 0.00051208 RMS(Int)= 0.39066867 Iteration 48 RMS(Cart)= 0.00051981 RMS(Int)= 0.22154178 Iteration 49 RMS(Cart)= 0.00364613 RMS(Int)= 0.48500467 Iteration 50 RMS(Cart)= 0.00097306 RMS(Int)= 0.45003718 Iteration 51 RMS(Cart)= 0.00029986 RMS(Int)= 0.44663293 Iteration 52 RMS(Cart)= 0.00029382 RMS(Int)= 0.44334312 Iteration 53 RMS(Cart)= 0.00029233 RMS(Int)= 0.44008944 Iteration 54 RMS(Cart)= 0.00029315 RMS(Int)= 0.43682038 Iteration 55 RMS(Cart)= 0.00029537 RMS(Int)= 0.43348422 Iteration 56 RMS(Cart)= 0.00029876 RMS(Int)= 0.43000503 Iteration 57 RMS(Cart)= 0.00030342 RMS(Int)= 0.42622713 Iteration 58 RMS(Cart)= 0.00031009 RMS(Int)= 0.42166542 Iteration 59 RMS(Cart)= 0.00032153 RMS(Int)= 0.41166142 Iteration 60 RMS(Cart)= 0.00036618 RMS(Int)= 0.28922781 Iteration 61 RMS(Cart)= 0.00267623 RMS(Int)= 0.41261928 Iteration 62 RMS(Cart)= 0.00048408 RMS(Int)= 0.40923015 Iteration 63 RMS(Cart)= 0.00047824 RMS(Int)= 0.40566078 Iteration 64 RMS(Cart)= 0.00047462 RMS(Int)= 0.40170946 Iteration 65 RMS(Cart)= 0.00047427 RMS(Int)= 0.39662680 Iteration 66 RMS(Cart)= 0.00048181 RMS(Int)= 0.36161948 Iteration 67 RMS(Cart)= 0.00069438 RMS(Int)= 0.33931574 Iteration 68 RMS(Cart)= 0.00218781 RMS(Int)= 0.36066165 Iteration 69 RMS(Cart)= 0.00077965 RMS(Int)= 0.35527330 Iteration 70 RMS(Cart)= 0.00077811 RMS(Int)= 0.27083332 Iteration 71 RMS(Cart)= 0.00289521 RMS(Int)= 0.43203882 Iteration 72 RMS(Cart)= 0.00039436 RMS(Int)= 0.42879123 Iteration 73 RMS(Cart)= 0.00038982 RMS(Int)= 0.42551642 Iteration 74 RMS(Cart)= 0.00038697 RMS(Int)= 0.42216842 Iteration 75 RMS(Cart)= 0.00038565 RMS(Int)= 0.41867430 Iteration 76 RMS(Cart)= 0.00038600 RMS(Int)= 0.41488064 Iteration 77 RMS(Cart)= 0.00038873 RMS(Int)= 0.41030968 Iteration 78 RMS(Cart)= 0.00039662 RMS(Int)= 0.40055253 Iteration 79 RMS(Cart)= 0.00043738 RMS(Int)= 0.29986780 Iteration 80 RMS(Cart)= 0.00255708 RMS(Int)= 0.40157262 Iteration 81 RMS(Cart)= 0.00054403 RMS(Int)= 0.39803135 Iteration 82 RMS(Cart)= 0.00053688 RMS(Int)= 0.39414913 Iteration 83 RMS(Cart)= 0.00053308 RMS(Int)= 0.38933054 Iteration 84 RMS(Cart)= 0.00053633 RMS(Int)= 0.37493994 Iteration 85 RMS(Cart)= 0.00060507 RMS(Int)= 0.32563166 Iteration 86 RMS(Cart)= 0.00230391 RMS(Int)= 0.37490464 Iteration 87 RMS(Cart)= 0.00069492 RMS(Int)= 0.37060134 Iteration 88 RMS(Cart)= 0.00068765 RMS(Int)= 0.36380468 Iteration 89 RMS(Cart)= 0.00069963 RMS(Int)= 0.33291484 Iteration 90 RMS(Cart)= 0.00222523 RMS(Int)= 0.36788790 Iteration 91 RMS(Cart)= 0.00075125 RMS(Int)= 0.36358276 Iteration 92 RMS(Cart)= 0.00074179 RMS(Int)= 0.35678585 Iteration 93 RMS(Cart)= 0.00075231 RMS(Int)= 0.33986514 Iteration 94 RMS(Cart)= 0.00216389 RMS(Int)= 0.36084700 Iteration 95 RMS(Cart)= 0.00079693 RMS(Int)= 0.35624848 Iteration 96 RMS(Cart)= 0.00078831 RMS(Int)= 0.34667580 Iteration 97 RMS(Cart)= 0.00081931 RMS(Int)= 0.35287283 Iteration 98 RMS(Cart)= 0.00206519 RMS(Int)= 0.34732315 Iteration 99 RMS(Cart)= 0.00087909 RMS(Int)= 0.34120086 Iteration100 RMS(Cart)= 0.00088089 RMS(Int)= 0.35168420 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01883605 RMS(Int)= 0.66035155 Iteration 2 RMS(Cart)= 0.10590079 RMS(Int)= 0.62965937 Iteration 3 RMS(Cart)= 0.00977342 RMS(Int)= 0.60026917 Iteration 4 RMS(Cart)= 0.00452532 RMS(Int)= 0.56414603 Iteration 5 RMS(Cart)= 0.00416799 RMS(Int)= 0.52320414 Iteration 6 RMS(Cart)= 0.00519161 RMS(Int)= 0.48844046 Iteration 7 RMS(Cart)= 0.00397755 RMS(Int)= 0.46543318 Iteration 8 RMS(Cart)= 0.00213565 RMS(Int)= 0.45411010 Iteration 9 RMS(Cart)= 0.00115428 RMS(Int)= 0.44823996 Iteration 10 RMS(Cart)= 0.00084812 RMS(Int)= 0.44391677 Iteration 11 RMS(Cart)= 0.00072777 RMS(Int)= 0.44014949 Iteration 12 RMS(Cart)= 0.00066443 RMS(Int)= 0.43664149 Iteration 13 RMS(Cart)= 0.00062441 RMS(Int)= 0.43327110 Iteration 14 RMS(Cart)= 0.00059608 RMS(Int)= 0.42997503 Iteration 15 RMS(Cart)= 0.00057451 RMS(Int)= 0.42671290 Iteration 16 RMS(Cart)= 0.00055731 RMS(Int)= 0.42345283 Iteration 17 RMS(Cart)= 0.00054323 RMS(Int)= 0.42016301 Iteration 18 RMS(Cart)= 0.00053158 RMS(Int)= 0.41680308 Iteration 19 RMS(Cart)= 0.00052206 RMS(Int)= 0.41330854 Iteration 20 RMS(Cart)= 0.00051469 RMS(Int)= 0.40954813 Iteration 21 RMS(Cart)= 0.00050999 RMS(Int)= 0.40514696 Iteration 22 RMS(Cart)= 0.00051005 RMS(Int)= 0.39770886 Iteration 23 RMS(Cart)= 0.00052999 RMS(Int)= 0.29684409 Iteration 24 RMS(Cart)= 0.00246979 RMS(Int)= 0.40054101 Iteration 25 RMS(Cart)= 0.00061483 RMS(Int)= 0.39682353 Iteration 26 RMS(Cart)= 0.00060493 RMS(Int)= 0.39255062 Iteration 27 RMS(Cart)= 0.00059991 RMS(Int)= 0.38606636 Iteration 28 RMS(Cart)= 0.00061024 RMS(Int)= 0.30554583 Iteration 29 RMS(Cart)= 0.00237623 RMS(Int)= 0.39169837 Iteration 30 RMS(Cart)= 0.00066773 RMS(Int)= 0.38783133 Iteration 31 RMS(Cart)= 0.00065670 RMS(Int)= 0.38313283 Iteration 32 RMS(Cart)= 0.00065258 RMS(Int)= 0.37242429 Iteration 33 RMS(Cart)= 0.00069020 RMS(Int)= 0.32354875 Iteration 34 RMS(Cart)= 0.00221659 RMS(Int)= 0.37292172 Iteration 35 RMS(Cart)= 0.00076708 RMS(Int)= 0.36815239 Iteration 36 RMS(Cart)= 0.00075922 RMS(Int)= 0.35625536 Iteration 37 RMS(Cart)= 0.00080418 RMS(Int)= 0.33981332 Iteration 38 RMS(Cart)= 0.00207969 RMS(Int)= 0.35621519 Iteration 39 RMS(Cart)= 0.00087076 RMS(Int)= 0.34983543 Iteration 40 RMS(Cart)= 0.00087232 RMS(Int)= 0.34059580 Iteration 41 RMS(Cart)= 0.00205590 RMS(Int)= 0.35610599 Iteration 42 RMS(Cart)= 0.00088800 RMS(Int)= 0.35086444 Iteration 43 RMS(Cart)= 0.00087993 RMS(Int)= 0.29074615 Iteration 44 RMS(Cart)= 0.00135820 RMS(Int)= 0.40703958 Iteration 45 RMS(Cart)= 0.00162686 RMS(Int)= 0.27963177 Iteration 46 RMS(Cart)= 0.00148860 RMS(Int)= 0.41791821 Iteration 47 RMS(Cart)= 0.00154968 RMS(Int)= 0.27192630 Iteration 48 RMS(Cart)= 0.00157811 RMS(Int)= 0.42581653 Iteration 49 RMS(Cart)= 0.00150123 RMS(Int)= 0.26180364 Iteration 50 RMS(Cart)= 0.00169576 RMS(Int)= 0.43665935 Iteration 51 RMS(Cart)= 0.00144344 RMS(Int)= 0.16711129 Iteration 52 RMS(Cart)= 0.00339709 RMS(Int)= 0.54194022 Iteration 53 RMS(Cart)= 0.00082993 RMS(Int)= 0.53831265 Iteration 54 RMS(Cart)= 0.00082503 RMS(Int)= 0.53428105 Iteration 55 RMS(Cart)= 0.00082270 RMS(Int)= 0.52905392 Iteration 56 RMS(Cart)= 0.00082789 RMS(Int)= 0.48627668 Iteration 57 RMS(Cart)= 0.00107530 RMS(Int)= 0.21590790 Iteration 58 RMS(Cart)= 0.00239588 RMS(Int)= 0.48441664 Iteration 59 RMS(Cart)= 0.00114507 RMS(Int)= 0.46864387 Iteration 60 RMS(Cart)= 0.00118889 RMS(Int)= 0.23164284 Iteration 61 RMS(Cart)= 0.00213817 RMS(Int)= 0.46713989 Iteration 62 RMS(Cart)= 0.00124393 RMS(Int)= 0.18256308 Iteration 63 RMS(Cart)= 0.00302555 RMS(Int)= 0.52369655 Iteration 64 RMS(Cart)= 0.00095031 RMS(Int)= 0.51969864 Iteration 65 RMS(Cart)= 0.00093910 RMS(Int)= 0.51463653 Iteration 66 RMS(Cart)= 0.00093468 RMS(Int)= 0.49462338 Iteration 67 RMS(Cart)= 0.00102473 RMS(Int)= 0.20805022 Iteration 68 RMS(Cart)= 0.00253079 RMS(Int)= 0.49362329 Iteration 69 RMS(Cart)= 0.00109847 RMS(Int)= 0.48558282 Iteration 70 RMS(Cart)= 0.00109963 RMS(Int)= 0.21409797 Iteration 71 RMS(Cart)= 0.00241082 RMS(Int)= 0.48755947 Iteration 72 RMS(Cart)= 0.00114739 RMS(Int)= 0.48055607 Iteration 73 RMS(Cart)= 0.00113853 RMS(Int)= 0.21691512 Iteration 74 RMS(Cart)= 0.00235743 RMS(Int)= 0.48466151 Iteration 75 RMS(Cart)= 0.00116935 RMS(Int)= 0.47786353 Iteration 76 RMS(Cart)= 0.00115762 RMS(Int)= 0.21868748 Iteration 77 RMS(Cart)= 0.00232603 RMS(Int)= 0.48276508 Iteration 78 RMS(Cart)= 0.00118147 RMS(Int)= 0.47586086 Iteration 79 RMS(Cart)= 0.00116942 RMS(Int)= 0.22088442 Iteration 80 RMS(Cart)= 0.00228991 RMS(Int)= 0.48032141 Iteration 81 RMS(Cart)= 0.00119422 RMS(Int)= 0.47292715 Iteration 82 RMS(Cart)= 0.00118412 RMS(Int)= 0.22477387 Iteration 83 RMS(Cart)= 0.00222919 RMS(Int)= 0.47591849 Iteration 84 RMS(Cart)= 0.00121503 RMS(Int)= 0.46690155 Iteration 85 RMS(Cart)= 0.00121303 RMS(Int)= 0.23197262 Iteration 86 RMS(Cart)= 0.00212335 RMS(Int)= 0.46762455 Iteration 87 RMS(Cart)= 0.00125240 RMS(Int)= 0.44618101 Iteration 88 RMS(Cart)= 0.00132278 RMS(Int)= 0.25294284 Iteration 89 RMS(Cart)= 0.00184520 RMS(Int)= 0.44222322 Iteration 90 RMS(Cart)= 0.00137297 RMS(Int)= 0.25436547 Iteration 91 RMS(Cart)= 0.00180675 RMS(Int)= 0.44348432 Iteration 92 RMS(Cart)= 0.00138691 RMS(Int)= 0.24413036 Iteration 93 RMS(Cart)= 0.00192771 RMS(Int)= 0.45548257 Iteration 94 RMS(Cart)= 0.00133971 RMS(Int)= 0.44213698 Iteration 95 RMS(Cart)= 0.00135449 RMS(Int)= 0.25631032 Iteration 96 RMS(Cart)= 0.00179632 RMS(Int)= 0.43954422 Iteration 97 RMS(Cart)= 0.00139335 RMS(Int)= 0.25631450 Iteration 98 RMS(Cart)= 0.00177912 RMS(Int)= 0.44160157 Iteration 99 RMS(Cart)= 0.00140003 RMS(Int)= 0.24469373 Iteration100 RMS(Cart)= 0.00191909 RMS(Int)= 0.45491213 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01806800 RMS(Int)= 0.66269733 Iteration 2 RMS(Cart)= 0.09855382 RMS(Int)= 0.63080862 Iteration 3 RMS(Cart)= 0.00850989 RMS(Int)= 0.60058974 Iteration 4 RMS(Cart)= 0.00382592 RMS(Int)= 0.56329223 Iteration 5 RMS(Cart)= 0.00395008 RMS(Int)= 0.52268896 Iteration 6 RMS(Cart)= 0.00458577 RMS(Int)= 0.49033119 Iteration 7 RMS(Cart)= 0.00307268 RMS(Int)= 0.47185664 Iteration 8 RMS(Cart)= 0.00149249 RMS(Int)= 0.46373670 Iteration 9 RMS(Cart)= 0.00092280 RMS(Int)= 0.45883435 Iteration 10 RMS(Cart)= 0.00074530 RMS(Int)= 0.45484442 Iteration 11 RMS(Cart)= 0.00066546 RMS(Int)= 0.45122442 Iteration 12 RMS(Cart)= 0.00061940 RMS(Int)= 0.44778855 Iteration 13 RMS(Cart)= 0.00058855 RMS(Int)= 0.44445143 Iteration 14 RMS(Cart)= 0.00056585 RMS(Int)= 0.44116389 Iteration 15 RMS(Cart)= 0.00054811 RMS(Int)= 0.43789091 Iteration 16 RMS(Cart)= 0.00053372 RMS(Int)= 0.43460098 Iteration 17 RMS(Cart)= 0.00052182 RMS(Int)= 0.43125793 Iteration 18 RMS(Cart)= 0.00051199 RMS(Int)= 0.42780895 Iteration 19 RMS(Cart)= 0.00050412 RMS(Int)= 0.42415678 Iteration 20 RMS(Cart)= 0.00049846 RMS(Int)= 0.42006309 Iteration 21 RMS(Cart)= 0.00049620 RMS(Int)= 0.41454007 Iteration 22 RMS(Cart)= 0.00050298 RMS(Int)= 0.24308505 Iteration 23 RMS(Cart)= 0.00298619 RMS(Int)= 0.45262062 Iteration 24 RMS(Cart)= 0.00042003 RMS(Int)= 0.44934005 Iteration 25 RMS(Cart)= 0.00041386 RMS(Int)= 0.44602615 Iteration 26 RMS(Cart)= 0.00040940 RMS(Int)= 0.44263188 Iteration 27 RMS(Cart)= 0.00040642 RMS(Int)= 0.43908009 Iteration 28 RMS(Cart)= 0.00040506 RMS(Int)= 0.43520406 Iteration 29 RMS(Cart)= 0.00040605 RMS(Int)= 0.43046170 Iteration 30 RMS(Cart)= 0.00041231 RMS(Int)= 0.41868137 Iteration 31 RMS(Cart)= 0.00045941 RMS(Int)= 0.27477314 Iteration 32 RMS(Cart)= 0.00259345 RMS(Int)= 0.41923687 Iteration 33 RMS(Cart)= 0.00056855 RMS(Int)= 0.41560994 Iteration 34 RMS(Cart)= 0.00055944 RMS(Int)= 0.41158270 Iteration 35 RMS(Cart)= 0.00055384 RMS(Int)= 0.40635443 Iteration 36 RMS(Cart)= 0.00055637 RMS(Int)= 0.35439015 Iteration 37 RMS(Cart)= 0.00086979 RMS(Int)= 0.33882389 Iteration 38 RMS(Cart)= 0.00200313 RMS(Int)= 0.35256116 Iteration 39 RMS(Cart)= 0.00094145 RMS(Int)= 0.33858133 Iteration 40 RMS(Cart)= 0.00099833 RMS(Int)= 0.35396675 Iteration 41 RMS(Cart)= 0.00188226 RMS(Int)= 0.33747622 Iteration 42 RMS(Cart)= 0.00105187 RMS(Int)= 0.28335203 Iteration 43 RMS(Cart)= 0.00149157 RMS(Int)= 0.41070274 Iteration 44 RMS(Cart)= 0.00153250 RMS(Int)= 0.24359691 Iteration 45 RMS(Cart)= 0.00197710 RMS(Int)= 0.45202574 Iteration 46 RMS(Cart)= 0.00130322 RMS(Int)= 0.44325041 Iteration 47 RMS(Cart)= 0.00129126 RMS(Int)= 0.25000360 Iteration 48 RMS(Cart)= 0.00191533 RMS(Int)= 0.44388476 Iteration 49 RMS(Cart)= 0.00131858 RMS(Int)= 0.22307397 Iteration 50 RMS(Cart)= 0.00228402 RMS(Int)= 0.47383180 Iteration 51 RMS(Cart)= 0.00118411 RMS(Int)= 0.46788653 Iteration 52 RMS(Cart)= 0.00116414 RMS(Int)= 0.21406063 Iteration 53 RMS(Cart)= 0.00243807 RMS(Int)= 0.48347565 Iteration 54 RMS(Cart)= 0.00112828 RMS(Int)= 0.47808200 Iteration 55 RMS(Cart)= 0.00110930 RMS(Int)= 0.39132360 Iteration 56 RMS(Cart)= 0.00158621 RMS(Int)= 0.30236670 Iteration 57 RMS(Cart)= 0.00137292 RMS(Int)= 0.27913347 Iteration 58 RMS(Cart)= 0.00154143 RMS(Int)= 0.41481109 Iteration 59 RMS(Cart)= 0.00150237 RMS(Int)= 0.25339678 Iteration 60 RMS(Cart)= 0.00184774 RMS(Int)= 0.44166380 Iteration 61 RMS(Cart)= 0.00135646 RMS(Int)= 0.42862949 Iteration 62 RMS(Cart)= 0.00136651 RMS(Int)= 0.26524010 Iteration 63 RMS(Cart)= 0.00173807 RMS(Int)= 0.42583084 Iteration 64 RMS(Cart)= 0.00140238 RMS(Int)= 0.26601105 Iteration 65 RMS(Cart)= 0.00171424 RMS(Int)= 0.42701547 Iteration 66 RMS(Cart)= 0.00141104 RMS(Int)= 0.26032142 Iteration 67 RMS(Cart)= 0.00176987 RMS(Int)= 0.43395360 Iteration 68 RMS(Cart)= 0.00138724 RMS(Int)= 0.25030925 Iteration 69 RMS(Cart)= 0.00289485 RMS(Int)= 0.44505602 Iteration 70 RMS(Cart)= 0.00045415 RMS(Int)= 0.44175014 Iteration 71 RMS(Cart)= 0.00044722 RMS(Int)= 0.43837218 Iteration 72 RMS(Cart)= 0.00044186 RMS(Int)= 0.43485422 Iteration 73 RMS(Cart)= 0.00043829 RMS(Int)= 0.43105606 Iteration 74 RMS(Cart)= 0.00043704 RMS(Int)= 0.42656470 Iteration 75 RMS(Cart)= 0.00044029 RMS(Int)= 0.41840257 Iteration 76 RMS(Cart)= 0.00046528 RMS(Int)= 0.27375267 Iteration 77 RMS(Cart)= 0.00259933 RMS(Int)= 0.42041250 Iteration 78 RMS(Cart)= 0.00056621 RMS(Int)= 0.41683020 Iteration 79 RMS(Cart)= 0.00055678 RMS(Int)= 0.41290374 Iteration 80 RMS(Cart)= 0.00055055 RMS(Int)= 0.40803878 Iteration 81 RMS(Cart)= 0.00055090 RMS(Int)= 0.39400808 Iteration 82 RMS(Cart)= 0.00060865 RMS(Int)= 0.29905430 Iteration 83 RMS(Cart)= 0.00233851 RMS(Int)= 0.39403733 Iteration 84 RMS(Cart)= 0.00069953 RMS(Int)= 0.38972357 Iteration 85 RMS(Cart)= 0.00068956 RMS(Int)= 0.38313594 Iteration 86 RMS(Cart)= 0.00069571 RMS(Int)= 0.30485922 Iteration 87 RMS(Cart)= 0.00226949 RMS(Int)= 0.38851292 Iteration 88 RMS(Cart)= 0.00074440 RMS(Int)= 0.38428157 Iteration 89 RMS(Cart)= 0.00073188 RMS(Int)= 0.37817401 Iteration 90 RMS(Cart)= 0.00073333 RMS(Int)= 0.30596999 Iteration 91 RMS(Cart)= 0.00225587 RMS(Int)= 0.38746729 Iteration 92 RMS(Cart)= 0.00075359 RMS(Int)= 0.38326143 Iteration 93 RMS(Cart)= 0.00074048 RMS(Int)= 0.37728700 Iteration 94 RMS(Cart)= 0.00074072 RMS(Int)= 0.30472029 Iteration 95 RMS(Cart)= 0.00226682 RMS(Int)= 0.38877018 Iteration 96 RMS(Cart)= 0.00074704 RMS(Int)= 0.38461926 Iteration 97 RMS(Cart)= 0.00073379 RMS(Int)= 0.37890793 Iteration 98 RMS(Cart)= 0.00073242 RMS(Int)= 0.29406499 Iteration 99 RMS(Cart)= 0.00237035 RMS(Int)= 0.39971383 Iteration100 RMS(Cart)= 0.00068701 RMS(Int)= 0.39585076 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01730550 RMS(Int)= 0.66515442 Iteration 2 RMS(Cart)= 0.09123247 RMS(Int)= 0.63185789 Iteration 3 RMS(Cart)= 0.00731333 RMS(Int)= 0.60064720 Iteration 4 RMS(Cart)= 0.00319635 RMS(Int)= 0.56184736 Iteration 5 RMS(Cart)= 0.00377766 RMS(Int)= 0.52209964 Iteration 6 RMS(Cart)= 0.00387107 RMS(Int)= 0.49359779 Iteration 7 RMS(Cart)= 0.00214865 RMS(Int)= 0.48041985 Iteration 8 RMS(Cart)= 0.00105659 RMS(Int)= 0.47446061 Iteration 9 RMS(Cart)= 0.00076824 RMS(Int)= 0.47016110 Iteration 10 RMS(Cart)= 0.00066390 RMS(Int)= 0.46640738 Iteration 11 RMS(Cart)= 0.00061052 RMS(Int)= 0.46290003 Iteration 12 RMS(Cart)= 0.00057721 RMS(Int)= 0.45952015 Iteration 13 RMS(Cart)= 0.00055374 RMS(Int)= 0.45620622 Iteration 14 RMS(Cart)= 0.00053588 RMS(Int)= 0.45291833 Iteration 15 RMS(Cart)= 0.00052162 RMS(Int)= 0.44962387 Iteration 16 RMS(Cart)= 0.00050992 RMS(Int)= 0.44628849 Iteration 17 RMS(Cart)= 0.00050022 RMS(Int)= 0.44286591 Iteration 18 RMS(Cart)= 0.00049232 RMS(Int)= 0.43927710 Iteration 19 RMS(Cart)= 0.00048636 RMS(Int)= 0.43534693 Iteration 20 RMS(Cart)= 0.00048306 RMS(Int)= 0.43048965 Iteration 21 RMS(Cart)= 0.00048552 RMS(Int)= 0.41696016 Iteration 22 RMS(Cart)= 0.00053776 RMS(Int)= 0.27303195 Iteration 23 RMS(Cart)= 0.00249523 RMS(Int)= 0.41719383 Iteration 24 RMS(Cart)= 0.00063876 RMS(Int)= 0.41328578 Iteration 25 RMS(Cart)= 0.00062770 RMS(Int)= 0.40853347 Iteration 26 RMS(Cart)= 0.00062284 RMS(Int)= 0.39765911 Iteration 27 RMS(Cart)= 0.00065605 RMS(Int)= 0.29145008 Iteration 28 RMS(Cart)= 0.00230329 RMS(Int)= 0.39822281 Iteration 29 RMS(Cart)= 0.00073904 RMS(Int)= 0.39373410 Iteration 30 RMS(Cart)= 0.00072749 RMS(Int)= 0.38604990 Iteration 31 RMS(Cart)= 0.00073761 RMS(Int)= 0.30105131 Iteration 32 RMS(Cart)= 0.00220526 RMS(Int)= 0.38860482 Iteration 33 RMS(Cart)= 0.00079869 RMS(Int)= 0.38387786 Iteration 34 RMS(Cart)= 0.00078640 RMS(Int)= 0.37360450 Iteration 35 RMS(Cart)= 0.00081231 RMS(Int)= 0.31496865 Iteration 36 RMS(Cart)= 0.00208854 RMS(Int)= 0.37408606 Iteration 37 RMS(Cart)= 0.00087579 RMS(Int)= 0.36792724 Iteration 38 RMS(Cart)= 0.00087110 RMS(Int)= 0.31247557 Iteration 39 RMS(Cart)= 0.00209321 RMS(Int)= 0.37725542 Iteration 40 RMS(Cart)= 0.00087334 RMS(Int)= 0.37227105 Iteration 41 RMS(Cart)= 0.00086012 RMS(Int)= 0.35611354 Iteration 42 RMS(Cart)= 0.00092687 RMS(Int)= 0.33312627 Iteration 43 RMS(Cart)= 0.00194892 RMS(Int)= 0.35501981 Iteration 44 RMS(Cart)= 0.00098733 RMS(Int)= 0.33949908 Iteration 45 RMS(Cart)= 0.00105154 RMS(Int)= 0.34967587 Iteration 46 RMS(Cart)= 0.00182760 RMS(Int)= 0.33784265 Iteration 47 RMS(Cart)= 0.00110371 RMS(Int)= 0.33056748 Iteration 48 RMS(Cart)= 0.00193681 RMS(Int)= 0.35910957 Iteration 49 RMS(Cart)= 0.00099090 RMS(Int)= 0.35317623 Iteration 50 RMS(Cart)= 0.00098136 RMS(Int)= 0.32274085 Iteration 51 RMS(Cart)= 0.00200286 RMS(Int)= 0.36693619 Iteration 52 RMS(Cart)= 0.00093869 RMS(Int)= 0.36145183 Iteration 53 RMS(Cart)= 0.00092714 RMS(Int)= 0.22093011 Iteration 54 RMS(Cart)= 0.00315737 RMS(Int)= 0.47203669 Iteration 55 RMS(Cart)= 0.00039349 RMS(Int)= 0.46873954 Iteration 56 RMS(Cart)= 0.00038712 RMS(Int)= 0.46544502 Iteration 57 RMS(Cart)= 0.00038279 RMS(Int)= 0.46211398 Iteration 58 RMS(Cart)= 0.00037992 RMS(Int)= 0.45869690 Iteration 59 RMS(Cart)= 0.00037835 RMS(Int)= 0.45511110 Iteration 60 RMS(Cart)= 0.00037828 RMS(Int)= 0.45117230 Iteration 61 RMS(Cart)= 0.00038050 RMS(Int)= 0.44624470 Iteration 62 RMS(Cart)= 0.00038830 RMS(Int)= 0.42950666 Iteration 63 RMS(Cart)= 0.00046186 RMS(Int)= 0.26114228 Iteration 64 RMS(Cart)= 0.00262698 RMS(Int)= 0.42953783 Iteration 65 RMS(Cart)= 0.00057458 RMS(Int)= 0.42587136 Iteration 66 RMS(Cart)= 0.00056488 RMS(Int)= 0.42177230 Iteration 67 RMS(Cart)= 0.00055875 RMS(Int)= 0.41630820 Iteration 68 RMS(Cart)= 0.00056140 RMS(Int)= 0.19365171 Iteration 69 RMS(Cart)= 0.00360884 RMS(Int)= 0.50134980 Iteration 70 RMS(Cart)= 0.00049809 RMS(Int)= 0.49440196 Iteration 71 RMS(Cart)= 0.00031577 RMS(Int)= 0.49048604 Iteration 72 RMS(Cart)= 0.00029116 RMS(Int)= 0.48698385 Iteration 73 RMS(Cart)= 0.00028355 RMS(Int)= 0.48363019 Iteration 74 RMS(Cart)= 0.00028156 RMS(Int)= 0.48032950 Iteration 75 RMS(Cart)= 0.00028202 RMS(Int)= 0.47702594 Iteration 76 RMS(Cart)= 0.00028384 RMS(Int)= 0.47366948 Iteration 77 RMS(Cart)= 0.00028674 RMS(Int)= 0.47019351 Iteration 78 RMS(Cart)= 0.00029046 RMS(Int)= 0.46647443 Iteration 79 RMS(Cart)= 0.00029575 RMS(Int)= 0.46217767 Iteration 80 RMS(Cart)= 0.00030413 RMS(Int)= 0.45541859 Iteration 81 RMS(Cart)= 0.00032554 RMS(Int)= 0.23255339 Iteration 82 RMS(Cart)= 0.00299030 RMS(Int)= 0.45967320 Iteration 83 RMS(Cart)= 0.00044200 RMS(Int)= 0.45636197 Iteration 84 RMS(Cart)= 0.00043543 RMS(Int)= 0.45298723 Iteration 85 RMS(Cart)= 0.00043038 RMS(Int)= 0.44948698 Iteration 86 RMS(Cart)= 0.00042688 RMS(Int)= 0.44573985 Iteration 87 RMS(Cart)= 0.00042541 RMS(Int)= 0.44141540 Iteration 88 RMS(Cart)= 0.00042757 RMS(Int)= 0.43469022 Iteration 89 RMS(Cart)= 0.00044332 RMS(Int)= 0.25190362 Iteration 90 RMS(Cart)= 0.00273013 RMS(Int)= 0.43940180 Iteration 91 RMS(Cart)= 0.00053687 RMS(Int)= 0.43593196 Iteration 92 RMS(Cart)= 0.00052742 RMS(Int)= 0.43225364 Iteration 93 RMS(Cart)= 0.00052026 RMS(Int)= 0.42812127 Iteration 94 RMS(Cart)= 0.00051655 RMS(Int)= 0.42249664 Iteration 95 RMS(Cart)= 0.00052203 RMS(Int)= 0.24159616 Iteration 96 RMS(Cart)= 0.00285946 RMS(Int)= 0.45025707 Iteration 97 RMS(Cart)= 0.00048990 RMS(Int)= 0.44689925 Iteration 98 RMS(Cart)= 0.00048169 RMS(Int)= 0.44343308 Iteration 99 RMS(Cart)= 0.00047509 RMS(Int)= 0.43975897 Iteration100 RMS(Cart)= 0.00047061 RMS(Int)= 0.43562989 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01654936 RMS(Int)= 0.66772164 Iteration 2 RMS(Cart)= 0.08394317 RMS(Int)= 0.63277239 Iteration 3 RMS(Cart)= 0.00618689 RMS(Int)= 0.60034924 Iteration 4 RMS(Cart)= 0.00269472 RMS(Int)= 0.55954021 Iteration 5 RMS(Cart)= 0.00358925 RMS(Int)= 0.52170583 Iteration 6 RMS(Cart)= 0.00299683 RMS(Int)= 0.49920829 Iteration 7 RMS(Cart)= 0.00134619 RMS(Int)= 0.49086284 Iteration 8 RMS(Cart)= 0.00080519 RMS(Int)= 0.48608830 Iteration 9 RMS(Cart)= 0.00066055 RMS(Int)= 0.48216840 Iteration 10 RMS(Cart)= 0.00059772 RMS(Int)= 0.47858218 Iteration 11 RMS(Cart)= 0.00056191 RMS(Int)= 0.47515835 Iteration 12 RMS(Cart)= 0.00053804 RMS(Int)= 0.47181807 Iteration 13 RMS(Cart)= 0.00052052 RMS(Int)= 0.46851480 Iteration 14 RMS(Cart)= 0.00050683 RMS(Int)= 0.46521356 Iteration 15 RMS(Cart)= 0.00049573 RMS(Int)= 0.46188038 Iteration 16 RMS(Cart)= 0.00048658 RMS(Int)= 0.45847245 Iteration 17 RMS(Cart)= 0.00047910 RMS(Int)= 0.45492091 Iteration 18 RMS(Cart)= 0.00047332 RMS(Int)= 0.45108327 Iteration 19 RMS(Cart)= 0.00046977 RMS(Int)= 0.44653806 Iteration 20 RMS(Cart)= 0.00047051 RMS(Int)= 0.43821982 Iteration 21 RMS(Cart)= 0.00049188 RMS(Int)= 0.24757056 Iteration 22 RMS(Cart)= 0.00265960 RMS(Int)= 0.44021219 Iteration 23 RMS(Cart)= 0.00059319 RMS(Int)= 0.43658063 Iteration 24 RMS(Cart)= 0.00058187 RMS(Int)= 0.43257996 Iteration 25 RMS(Cart)= 0.00057372 RMS(Int)= 0.42754055 Iteration 26 RMS(Cart)= 0.00057224 RMS(Int)= 0.40874448 Iteration 27 RMS(Cart)= 0.00064941 RMS(Int)= 0.27806172 Iteration 28 RMS(Cart)= 0.00233068 RMS(Int)= 0.40836125 Iteration 29 RMS(Cart)= 0.00074026 RMS(Int)= 0.40372456 Iteration 30 RMS(Cart)= 0.00072862 RMS(Int)= 0.39478888 Iteration 31 RMS(Cart)= 0.00074435 RMS(Int)= 0.29025875 Iteration 32 RMS(Cart)= 0.00220432 RMS(Int)= 0.39612157 Iteration 33 RMS(Cart)= 0.00081295 RMS(Int)= 0.39113222 Iteration 34 RMS(Cart)= 0.00080062 RMS(Int)= 0.37547178 Iteration 35 RMS(Cart)= 0.00085842 RMS(Int)= 0.31065383 Iteration 36 RMS(Cart)= 0.00203383 RMS(Int)= 0.37472333 Iteration 37 RMS(Cart)= 0.00092439 RMS(Int)= 0.36606214 Iteration 38 RMS(Cart)= 0.00093391 RMS(Int)= 0.31844706 Iteration 39 RMS(Cart)= 0.00196010 RMS(Int)= 0.36729393 Iteration 40 RMS(Cart)= 0.00097887 RMS(Int)= 0.35893161 Iteration 41 RMS(Cart)= 0.00098526 RMS(Int)= 0.32529901 Iteration 42 RMS(Cart)= 0.00190522 RMS(Int)= 0.36035395 Iteration 43 RMS(Cart)= 0.00102300 RMS(Int)= 0.35008045 Iteration 44 RMS(Cart)= 0.00104293 RMS(Int)= 0.33509797 Iteration 45 RMS(Cart)= 0.00183792 RMS(Int)= 0.34994809 Iteration 46 RMS(Cart)= 0.00108468 RMS(Int)= 0.30872123 Iteration 47 RMS(Cart)= 0.00136287 RMS(Int)= 0.37791172 Iteration 48 RMS(Cart)= 0.00157583 RMS(Int)= 0.29687357 Iteration 49 RMS(Cart)= 0.00148325 RMS(Int)= 0.38941637 Iteration 50 RMS(Cart)= 0.00149948 RMS(Int)= 0.28695834 Iteration 51 RMS(Cart)= 0.00158246 RMS(Int)= 0.39950193 Iteration 52 RMS(Cart)= 0.00144284 RMS(Int)= 0.26664219 Iteration 53 RMS(Cart)= 0.00179824 RMS(Int)= 0.42062463 Iteration 54 RMS(Cart)= 0.00133725 RMS(Int)= 0.40577114 Iteration 55 RMS(Cart)= 0.00135491 RMS(Int)= 0.28070717 Iteration 56 RMS(Cart)= 0.00168152 RMS(Int)= 0.40196919 Iteration 57 RMS(Cart)= 0.00139449 RMS(Int)= 0.28299912 Iteration 58 RMS(Cart)= 0.00164445 RMS(Int)= 0.40182259 Iteration 59 RMS(Cart)= 0.00140819 RMS(Int)= 0.28089147 Iteration 60 RMS(Cart)= 0.00165592 RMS(Int)= 0.40506010 Iteration 61 RMS(Cart)= 0.00140178 RMS(Int)= 0.27119906 Iteration 62 RMS(Cart)= 0.00175078 RMS(Int)= 0.41572714 Iteration 63 RMS(Cart)= 0.00135728 RMS(Int)= 0.38247950 Iteration 64 RMS(Cart)= 0.00148671 RMS(Int)= 0.30415131 Iteration 65 RMS(Cart)= 0.00146615 RMS(Int)= 0.34658107 Iteration 66 RMS(Cart)= 0.00172392 RMS(Int)= 0.33987322 Iteration 67 RMS(Cart)= 0.00118283 RMS(Int)= 0.32990701 Iteration 68 RMS(Cart)= 0.00120004 RMS(Int)= 0.35518435 Iteration 69 RMS(Cart)= 0.00169749 RMS(Int)= 0.32926751 Iteration 70 RMS(Cart)= 0.00123057 RMS(Int)= 0.34880163 Iteration 71 RMS(Cart)= 0.00171794 RMS(Int)= 0.33726992 Iteration 72 RMS(Cart)= 0.00119249 RMS(Int)= 0.32072358 Iteration 73 RMS(Cart)= 0.00126333 RMS(Int)= 0.36536562 Iteration 74 RMS(Cart)= 0.00164294 RMS(Int)= 0.31678157 Iteration 75 RMS(Cart)= 0.00131788 RMS(Int)= 0.36760764 Iteration 76 RMS(Cart)= 0.00161136 RMS(Int)= 0.31700431 Iteration 77 RMS(Cart)= 0.00133031 RMS(Int)= 0.36397878 Iteration 78 RMS(Cart)= 0.00162077 RMS(Int)= 0.32175487 Iteration 79 RMS(Cart)= 0.00130461 RMS(Int)= 0.33570582 Iteration 80 RMS(Cart)= 0.00180383 RMS(Int)= 0.35074596 Iteration 81 RMS(Cart)= 0.00110642 RMS(Int)= 0.34295708 Iteration 82 RMS(Cart)= 0.00110672 RMS(Int)= 0.34061820 Iteration 83 RMS(Cart)= 0.00178822 RMS(Int)= 0.34490041 Iteration 84 RMS(Cart)= 0.00112713 RMS(Int)= 0.32095542 Iteration 85 RMS(Cart)= 0.00125611 RMS(Int)= 0.36539273 Iteration 86 RMS(Cart)= 0.00164696 RMS(Int)= 0.31568021 Iteration 87 RMS(Cart)= 0.00132354 RMS(Int)= 0.36922956 Iteration 88 RMS(Cart)= 0.00160504 RMS(Int)= 0.31488893 Iteration 89 RMS(Cart)= 0.00134408 RMS(Int)= 0.36768918 Iteration 90 RMS(Cart)= 0.00160161 RMS(Int)= 0.31770170 Iteration 91 RMS(Cart)= 0.00133257 RMS(Int)= 0.35787628 Iteration 92 RMS(Cart)= 0.00165322 RMS(Int)= 0.32828122 Iteration 93 RMS(Cart)= 0.00126125 RMS(Int)= 0.30008414 Iteration 94 RMS(Cart)= 0.00144511 RMS(Int)= 0.38654123 Iteration 95 RMS(Cart)= 0.00152259 RMS(Int)= 0.28367601 Iteration 96 RMS(Cart)= 0.00161227 RMS(Int)= 0.40308044 Iteration 97 RMS(Cart)= 0.00142732 RMS(Int)= 0.16168660 Iteration 98 RMS(Cart)= 0.00357483 RMS(Int)= 0.53215098 Iteration 99 RMS(Cart)= 0.00074220 RMS(Int)= 0.52865549 Iteration100 RMS(Cart)= 0.00073704 RMS(Int)= 0.52492925 New curvilinear step not converged. New curvilinear step failed, DQL= 4.46D+00 SP=-3.18D-02. Iteration 1 RMS(Cart)= 0.01505993 RMS(Int)= 0.67318151 Iteration 2 RMS(Cart)= 0.06949765 RMS(Int)= 0.63400732 Iteration 3 RMS(Cart)= 0.00417434 RMS(Int)= 0.59805916 Iteration 4 RMS(Cart)= 0.00218747 RMS(Int)= 0.55651037 Iteration 5 RMS(Cart)= 0.00267584 RMS(Int)= 0.52854006 Iteration 6 RMS(Cart)= 0.00111116 RMS(Int)= 0.52040171 Iteration 7 RMS(Cart)= 0.00065884 RMS(Int)= 0.51589017 Iteration 8 RMS(Cart)= 0.00055842 RMS(Int)= 0.51209464 Iteration 9 RMS(Cart)= 0.00051605 RMS(Int)= 0.50857248 Iteration 10 RMS(Cart)= 0.00049241 RMS(Int)= 0.50517927 Iteration 11 RMS(Cart)= 0.00047694 RMS(Int)= 0.50184618 Iteration 12 RMS(Cart)= 0.00046575 RMS(Int)= 0.49852980 Iteration 13 RMS(Cart)= 0.00045720 RMS(Int)= 0.49519363 Iteration 14 RMS(Cart)= 0.00045042 RMS(Int)= 0.49179670 Iteration 15 RMS(Cart)= 0.00044504 RMS(Int)= 0.48827852 Iteration 16 RMS(Cart)= 0.00044099 RMS(Int)= 0.48452353 Iteration 17 RMS(Cart)= 0.00043860 RMS(Int)= 0.48022780 Iteration 18 RMS(Cart)= 0.00043917 RMS(Int)= 0.47386581 Iteration 19 RMS(Cart)= 0.00045015 RMS(Int)= 0.20217898 Iteration 20 RMS(Cart)= 0.00299571 RMS(Int)= 0.48102169 Iteration 21 RMS(Cart)= 0.00054062 RMS(Int)= 0.47759868 Iteration 22 RMS(Cart)= 0.00053041 RMS(Int)= 0.47403568 Iteration 23 RMS(Cart)= 0.00052192 RMS(Int)= 0.47019779 Iteration 24 RMS(Cart)= 0.00051557 RMS(Int)= 0.46569856 Iteration 25 RMS(Cart)= 0.00051312 RMS(Int)= 0.45805059 Iteration 26 RMS(Cart)= 0.00052701 RMS(Int)= 0.22145389 Iteration 27 RMS(Cart)= 0.00273003 RMS(Int)= 0.46091119 Iteration 28 RMS(Cart)= 0.00062394 RMS(Int)= 0.45724224 Iteration 29 RMS(Cart)= 0.00061091 RMS(Int)= 0.45318329 Iteration 30 RMS(Cart)= 0.00060097 RMS(Int)= 0.44799683 Iteration 31 RMS(Cart)= 0.00059773 RMS(Int)= 0.42153276 Iteration 32 RMS(Cart)= 0.00070972 RMS(Int)= 0.25990917 Iteration 33 RMS(Cart)= 0.00229700 RMS(Int)= 0.42074715 Iteration 34 RMS(Cart)= 0.00079611 RMS(Int)= 0.41551122 Iteration 35 RMS(Cart)= 0.00078387 RMS(Int)= 0.38673861 Iteration 36 RMS(Cart)= 0.00091258 RMS(Int)= 0.29424947 Iteration 37 RMS(Cart)= 0.00198513 RMS(Int)= 0.38502875 Iteration 38 RMS(Cart)= 0.00097877 RMS(Int)= 0.36729520 Iteration 39 RMS(Cart)= 0.00104203 RMS(Int)= 0.31325624 Iteration 40 RMS(Cart)= 0.00183360 RMS(Int)= 0.36540770 Iteration 41 RMS(Cart)= 0.00109537 RMS(Int)= 0.29502965 Iteration 42 RMS(Cart)= 0.00194350 RMS(Int)= 0.38600407 Iteration 43 RMS(Cart)= 0.00100741 RMS(Int)= 0.37989013 Iteration 44 RMS(Cart)= 0.00099285 RMS(Int)= 0.28931076 Iteration 45 RMS(Cart)= 0.00199578 RMS(Int)= 0.39169646 Iteration 46 RMS(Cart)= 0.00097240 RMS(Int)= 0.38582396 Iteration 47 RMS(Cart)= 0.00095731 RMS(Int)= 0.27571010 Iteration 48 RMS(Cart)= 0.00211571 RMS(Int)= 0.40557655 Iteration 49 RMS(Cart)= 0.00090008 RMS(Int)= 0.40061923 Iteration 50 RMS(Cart)= 0.00088162 RMS(Int)= 0.38704826 Iteration 51 RMS(Cart)= 0.00091747 RMS(Int)= 0.29335266 Iteration 52 RMS(Cart)= 0.00198566 RMS(Int)= 0.38642291 Iteration 53 RMS(Cart)= 0.00097694 RMS(Int)= 0.37521279 Iteration 54 RMS(Cart)= 0.00099673 RMS(Int)= 0.30470565 Iteration 55 RMS(Cart)= 0.00189112 RMS(Int)= 0.37490378 Iteration 56 RMS(Cart)= 0.00104523 RMS(Int)= 0.35476334 Iteration 57 RMS(Cart)= 0.00112692 RMS(Int)= 0.32583329 Iteration 58 RMS(Cart)= 0.00174463 RMS(Int)= 0.35184765 Iteration 59 RMS(Cart)= 0.00117923 RMS(Int)= 0.32388375 Iteration 60 RMS(Cart)= 0.00173067 RMS(Int)= 0.35635576 Iteration 61 RMS(Cart)= 0.00117571 RMS(Int)= 0.33329646 Iteration 62 RMS(Cart)= 0.00128558 RMS(Int)= 0.34736225 Iteration 63 RMS(Cart)= 0.00160513 RMS(Int)= 0.32722165 Iteration 64 RMS(Cart)= 0.00135070 RMS(Int)= 0.35234484 Iteration 65 RMS(Cart)= 0.00155957 RMS(Int)= 0.32522917 Iteration 66 RMS(Cart)= 0.00137711 RMS(Int)= 0.35313187 Iteration 67 RMS(Cart)= 0.00154507 RMS(Int)= 0.32571048 Iteration 68 RMS(Cart)= 0.00138143 RMS(Int)= 0.35095233 Iteration 69 RMS(Cart)= 0.00155067 RMS(Int)= 0.32868567 Iteration 70 RMS(Cart)= 0.00136584 RMS(Int)= 0.34427675 Iteration 71 RMS(Cart)= 0.00158500 RMS(Int)= 0.33600346 Iteration 72 RMS(Cart)= 0.00131953 RMS(Int)= 0.30272017 Iteration 73 RMS(Cart)= 0.00187709 RMS(Int)= 0.37832011 Iteration 74 RMS(Cart)= 0.00105415 RMS(Int)= 0.37173160 Iteration 75 RMS(Cart)= 0.00104156 RMS(Int)= 0.30265250 Iteration 76 RMS(Cart)= 0.00188838 RMS(Int)= 0.37800240 Iteration 77 RMS(Cart)= 0.00104530 RMS(Int)= 0.37006293 Iteration 78 RMS(Cart)= 0.00104218 RMS(Int)= 0.30808496 Iteration 79 RMS(Cart)= 0.00185468 RMS(Int)= 0.37204868 Iteration 80 RMS(Cart)= 0.00107145 RMS(Int)= 0.35918535 Iteration 81 RMS(Cart)= 0.00110156 RMS(Int)= 0.32092890 Iteration 82 RMS(Cart)= 0.00177259 RMS(Int)= 0.35782001 Iteration 83 RMS(Cart)= 0.00114628 RMS(Int)= 0.30944187 Iteration 84 RMS(Cart)= 0.00182864 RMS(Int)= 0.37136431 Iteration 85 RMS(Cart)= 0.00109063 RMS(Int)= 0.36324493 Iteration 86 RMS(Cart)= 0.00108794 RMS(Int)= 0.31506654 Iteration 87 RMS(Cart)= 0.00180258 RMS(Int)= 0.36486657 Iteration 88 RMS(Cart)= 0.00111405 RMS(Int)= 0.34221400 Iteration 89 RMS(Cart)= 0.00121515 RMS(Int)= 0.33843272 Iteration 90 RMS(Cart)= 0.00166126 RMS(Int)= 0.33775199 Iteration 91 RMS(Cart)= 0.00127394 RMS(Int)= 0.34087633 Iteration 92 RMS(Cart)= 0.00162476 RMS(Int)= 0.33821605 Iteration 93 RMS(Cart)= 0.00128797 RMS(Int)= 0.33521183 Iteration 94 RMS(Cart)= 0.00164624 RMS(Int)= 0.34511544 Iteration 95 RMS(Cart)= 0.00125457 RMS(Int)= 0.28009483 Iteration 96 RMS(Cart)= 0.00176836 RMS(Int)= 0.40121451 Iteration 97 RMS(Cart)= 0.00131189 RMS(Int)= 0.38955623 Iteration 98 RMS(Cart)= 0.00130966 RMS(Int)= 0.29053539 Iteration 99 RMS(Cart)= 0.00169919 RMS(Int)= 0.38762340 Iteration100 RMS(Cart)= 0.00134144 RMS(Int)= 0.28974692 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01432902 RMS(Int)= 0.66976677 Iteration 2 RMS(Cart)= 0.06275052 RMS(Int)= 0.62856265 Iteration 3 RMS(Cart)= 0.00335418 RMS(Int)= 0.58677433 Iteration 4 RMS(Cart)= 0.00241550 RMS(Int)= 0.55654743 Iteration 5 RMS(Cart)= 0.00069319 RMS(Int)= 0.55210102 Iteration 6 RMS(Cart)= 0.00059512 RMS(Int)= 0.54842829 Iteration 7 RMS(Cart)= 0.00056665 RMS(Int)= 0.54499101 Iteration 8 RMS(Cart)= 0.00055558 RMS(Int)= 0.54164624 Iteration 9 RMS(Cart)= 0.00055113 RMS(Int)= 0.53832704 Iteration 10 RMS(Cart)= 0.00054982 RMS(Int)= 0.53498623 Iteration 11 RMS(Cart)= 0.00055014 RMS(Int)= 0.53157473 Iteration 12 RMS(Cart)= 0.00055148 RMS(Int)= 0.52802036 Iteration 13 RMS(Cart)= 0.00055373 RMS(Int)= 0.52417869 Iteration 14 RMS(Cart)= 0.00055736 RMS(Int)= 0.51962753 Iteration 15 RMS(Cart)= 0.00056444 RMS(Int)= 0.51133040 Iteration 16 RMS(Cart)= 0.00059135 RMS(Int)= 0.16814440 Iteration 17 RMS(Cart)= 0.00357744 RMS(Int)= 0.51343178 Iteration 18 RMS(Cart)= 0.00069386 RMS(Int)= 0.50991884 Iteration 19 RMS(Cart)= 0.00068743 RMS(Int)= 0.50617702 Iteration 20 RMS(Cart)= 0.00068239 RMS(Int)= 0.50192729 Iteration 21 RMS(Cart)= 0.00067998 RMS(Int)= 0.49588466 Iteration 22 RMS(Cart)= 0.00068676 RMS(Int)= 0.17360798 Iteration 23 RMS(Cart)= 0.00345910 RMS(Int)= 0.50783448 Iteration 24 RMS(Cart)= 0.00073028 RMS(Int)= 0.50429304 Iteration 25 RMS(Cart)= 0.00072160 RMS(Int)= 0.50049723 Iteration 26 RMS(Cart)= 0.00071450 RMS(Int)= 0.49611586 Iteration 27 RMS(Cart)= 0.00071049 RMS(Int)= 0.48936412 Iteration 28 RMS(Cart)= 0.00071869 RMS(Int)= 0.18611868 Iteration 29 RMS(Cart)= 0.00321330 RMS(Int)= 0.49467821 Iteration 30 RMS(Cart)= 0.00079347 RMS(Int)= 0.49092851 Iteration 31 RMS(Cart)= 0.00078135 RMS(Int)= 0.48667668 Iteration 32 RMS(Cart)= 0.00077214 RMS(Int)= 0.48068559 Iteration 33 RMS(Cart)= 0.00077199 RMS(Int)= 0.18623848 Iteration 34 RMS(Cart)= 0.00320725 RMS(Int)= 0.49464941 Iteration 35 RMS(Cart)= 0.00079790 RMS(Int)= 0.49093378 Iteration 36 RMS(Cart)= 0.00078537 RMS(Int)= 0.48676490 Iteration 37 RMS(Cart)= 0.00077548 RMS(Int)= 0.48115409 Iteration 38 RMS(Cart)= 0.00077313 RMS(Int)= 0.14870935 Iteration 39 RMS(Cart)= 0.00399165 RMS(Int)= 0.53423353 Iteration 40 RMS(Cart)= 0.00059110 RMS(Int)= 0.53090070 Iteration 41 RMS(Cart)= 0.00058858 RMS(Int)= 0.52750730 Iteration 42 RMS(Cart)= 0.00058725 RMS(Int)= 0.52399070 Iteration 43 RMS(Cart)= 0.00058690 RMS(Int)= 0.52023297 Iteration 44 RMS(Cart)= 0.00058783 RMS(Int)= 0.51592430 Iteration 45 RMS(Cart)= 0.00059147 RMS(Int)= 0.50949273 Iteration 46 RMS(Cart)= 0.00060610 RMS(Int)= 0.16552617 Iteration 47 RMS(Cart)= 0.00362724 RMS(Int)= 0.51629895 Iteration 48 RMS(Cart)= 0.00068322 RMS(Int)= 0.51283347 Iteration 49 RMS(Cart)= 0.00067689 RMS(Int)= 0.50918404 Iteration 50 RMS(Cart)= 0.00067183 RMS(Int)= 0.50515290 Iteration 51 RMS(Cart)= 0.00066881 RMS(Int)= 0.50003542 Iteration 52 RMS(Cart)= 0.00067133 RMS(Int)= 0.47821237 Iteration 53 RMS(Cart)= 0.00076159 RMS(Int)= 0.20189909 Iteration 54 RMS(Cart)= 0.00293607 RMS(Int)= 0.47778320 Iteration 55 RMS(Cart)= 0.00085856 RMS(Int)= 0.47338479 Iteration 56 RMS(Cart)= 0.00084453 RMS(Int)= 0.46664274 Iteration 57 RMS(Cart)= 0.00084283 RMS(Int)= 0.20778975 Iteration 58 RMS(Cart)= 0.00282310 RMS(Int)= 0.47219547 Iteration 59 RMS(Cart)= 0.00090233 RMS(Int)= 0.46795897 Iteration 60 RMS(Cart)= 0.00088453 RMS(Int)= 0.46209967 Iteration 61 RMS(Cart)= 0.00087556 RMS(Int)= 0.19789588 Iteration 62 RMS(Cart)= 0.00298907 RMS(Int)= 0.48257869 Iteration 63 RMS(Cart)= 0.00085878 RMS(Int)= 0.47866644 Iteration 64 RMS(Cart)= 0.00084271 RMS(Int)= 0.47398814 Iteration 65 RMS(Cart)= 0.00083101 RMS(Int)= 0.46492633 Iteration 66 RMS(Cart)= 0.00084203 RMS(Int)= 0.21320474 Iteration 67 RMS(Cart)= 0.00274007 RMS(Int)= 0.46634043 Iteration 68 RMS(Cart)= 0.00092080 RMS(Int)= 0.46171793 Iteration 69 RMS(Cart)= 0.00090338 RMS(Int)= 0.45333161 Iteration 70 RMS(Cart)= 0.00090573 RMS(Int)= 0.22400254 Iteration 71 RMS(Cart)= 0.00256969 RMS(Int)= 0.45523932 Iteration 72 RMS(Cart)= 0.00097363 RMS(Int)= 0.45014275 Iteration 73 RMS(Cart)= 0.00095475 RMS(Int)= 0.43254424 Iteration 74 RMS(Cart)= 0.00100071 RMS(Int)= 0.24630053 Iteration 75 RMS(Cart)= 0.00226736 RMS(Int)= 0.43154329 Iteration 76 RMS(Cart)= 0.00106773 RMS(Int)= 0.42106856 Iteration 77 RMS(Cart)= 0.00106998 RMS(Int)= 0.25669238 Iteration 78 RMS(Cart)= 0.00213010 RMS(Int)= 0.42122440 Iteration 79 RMS(Cart)= 0.00112200 RMS(Int)= 0.40882093 Iteration 80 RMS(Cart)= 0.00113143 RMS(Int)= 0.26919299 Iteration 81 RMS(Cart)= 0.00198744 RMS(Int)= 0.40797710 Iteration 82 RMS(Cart)= 0.00117928 RMS(Int)= 0.05501261 New curvilinear step failed, DQL= 4.45D+00 SP=-8.35D-03. Iteration 1 RMS(Cart)= 0.01360929 RMS(Int)= 0.66534949 Iteration 2 RMS(Cart)= 0.05213218 RMS(Int)= 0.62117946 Iteration 3 RMS(Cart)= 0.00296110 RMS(Int)= 0.58231101 Iteration 4 RMS(Cart)= 0.00118220 RMS(Int)= 0.56819566 Iteration 5 RMS(Cart)= 0.00047254 RMS(Int)= 0.56380870 Iteration 6 RMS(Cart)= 0.00040988 RMS(Int)= 0.56010984 Iteration 7 RMS(Cart)= 0.00038859 RMS(Int)= 0.55664683 Iteration 8 RMS(Cart)= 0.00037929 RMS(Int)= 0.55328355 Iteration 9 RMS(Cart)= 0.00038172 RMS(Int)= 0.54995480 Iteration 10 RMS(Cart)= 0.00038727 RMS(Int)= 0.54660315 Iteration 11 RMS(Cart)= 0.00039410 RMS(Int)= 0.54317066 Iteration 12 RMS(Cart)= 0.00040169 RMS(Int)= 0.53957003 Iteration 13 RMS(Cart)= 0.00041014 RMS(Int)= 0.53561366 Iteration 14 RMS(Cart)= 0.00042017 RMS(Int)= 0.53066067 Iteration 15 RMS(Cart)= 0.00043509 RMS(Int)= 0.51393746 Iteration 16 RMS(Cart)= 0.00050959 RMS(Int)= 0.16464647 Iteration 17 RMS(Cart)= 0.00371950 RMS(Int)= 0.51409794 Iteration 18 RMS(Cart)= 0.00063178 RMS(Int)= 0.51064034 Iteration 19 RMS(Cart)= 0.00062708 RMS(Int)= 0.50700949 Iteration 20 RMS(Cart)= 0.00062351 RMS(Int)= 0.50302335 Iteration 21 RMS(Cart)= 0.00062173 RMS(Int)= 0.49806774 Iteration 22 RMS(Cart)= 0.00062469 RMS(Int)= 0.48343372 Iteration 23 RMS(Cart)= 0.00067679 RMS(Int)= 0.19398973 Iteration 24 RMS(Cart)= 0.00314519 RMS(Int)= 0.48357840 Iteration 25 RMS(Cart)= 0.00078062 RMS(Int)= 0.47964664 Iteration 26 RMS(Cart)= 0.00076832 RMS(Int)= 0.47490951 Iteration 27 RMS(Cart)= 0.00076035 RMS(Int)= 0.46512035 Iteration 28 RMS(Cart)= 0.00077772 RMS(Int)= 0.21095762 Iteration 29 RMS(Cart)= 0.00284918 RMS(Int)= 0.46619855 Iteration 30 RMS(Cart)= 0.00086526 RMS(Int)= 0.46186584 Iteration 31 RMS(Cart)= 0.00084880 RMS(Int)= 0.45554555 Iteration 32 RMS(Cart)= 0.00084270 RMS(Int)= 0.21305970 Iteration 33 RMS(Cart)= 0.00280512 RMS(Int)= 0.46439245 Iteration 34 RMS(Cart)= 0.00088670 RMS(Int)= 0.46022800 Iteration 35 RMS(Cart)= 0.00086804 RMS(Int)= 0.45470245 Iteration 36 RMS(Cart)= 0.00085680 RMS(Int)= 0.05938118 Iteration 37 RMS(Cart)= 0.00457810 RMS(Int)= 0.63625157 Iteration 38 RMS(Cart)= 0.00096012 RMS(Int)= 0.59526362 Iteration 39 RMS(Cart)= 0.00133798 RMS(Int)= 0.56671505 Iteration 40 RMS(Cart)= 0.00039383 RMS(Int)= 0.56194098 Iteration 41 RMS(Cart)= 0.00032549 RMS(Int)= 0.55821062 Iteration 42 RMS(Cart)= 0.00030965 RMS(Int)= 0.55474982 Iteration 43 RMS(Cart)= 0.00030487 RMS(Int)= 0.55139032 Iteration 44 RMS(Cart)= 0.00030415 RMS(Int)= 0.54805791 Iteration 45 RMS(Cart)= 0.00030536 RMS(Int)= 0.54470110 Iteration 46 RMS(Cart)= 0.00030762 RMS(Int)= 0.54126544 Iteration 47 RMS(Cart)= 0.00031073 RMS(Int)= 0.53766735 Iteration 48 RMS(Cart)= 0.00031475 RMS(Int)= 0.53372823 Iteration 49 RMS(Cart)= 0.00032029 RMS(Int)= 0.52885375 Iteration 50 RMS(Cart)= 0.00033012 RMS(Int)= 0.51488362 Iteration 51 RMS(Cart)= 0.00038134 RMS(Int)= 0.16355339 Iteration 52 RMS(Cart)= 0.00331703 RMS(Int)= 0.51528900 Iteration 53 RMS(Cart)= 0.00051485 RMS(Int)= 0.51190213 Iteration 54 RMS(Cart)= 0.00050648 RMS(Int)= 0.50841468 Iteration 55 RMS(Cart)= 0.00049949 RMS(Int)= 0.50473586 Iteration 56 RMS(Cart)= 0.00049402 RMS(Int)= 0.50065297 Iteration 57 RMS(Cart)= 0.00049086 RMS(Int)= 0.49536752 Iteration 58 RMS(Cart)= 0.00049361 RMS(Int)= 0.45211336 Iteration 59 RMS(Cart)= 0.00068187 RMS(Int)= 0.22521408 Iteration 60 RMS(Cart)= 0.00245217 RMS(Int)= 0.45123614 Iteration 61 RMS(Cart)= 0.00077614 RMS(Int)= 0.44643651 Iteration 62 RMS(Cart)= 0.00076109 RMS(Int)= 0.43604830 Iteration 63 RMS(Cart)= 0.00077627 RMS(Int)= 0.23970691 Iteration 64 RMS(Cart)= 0.00228379 RMS(Int)= 0.43671427 Iteration 65 RMS(Cart)= 0.00085050 RMS(Int)= 0.43147605 Iteration 66 RMS(Cart)= 0.00083417 RMS(Int)= 0.40551818 Iteration 67 RMS(Cart)= 0.00093412 RMS(Int)= 0.27102904 Iteration 68 RMS(Cart)= 0.00199352 RMS(Int)= 0.40383548 Iteration 69 RMS(Cart)= 0.00099865 RMS(Int)= 0.38409437 Iteration 70 RMS(Cart)= 0.00106455 RMS(Int)= 0.29212924 Iteration 71 RMS(Cart)= 0.00182028 RMS(Int)= 0.38185606 Iteration 72 RMS(Cart)= 0.00111754 RMS(Int)= 0.28241450 Iteration 73 RMS(Cart)= 0.00186485 RMS(Int)= 0.39400260 Iteration 74 RMS(Cart)= 0.00108259 RMS(Int)= 0.38617409 Iteration 75 RMS(Cart)= 0.00107314 RMS(Int)= 0.28730949 Iteration 76 RMS(Cart)= 0.00183850 RMS(Int)= 0.38841169 Iteration 77 RMS(Cart)= 0.00109958 RMS(Int)= 0.37359913 Iteration 78 RMS(Cart)= 0.00113507 RMS(Int)= 0.30228586 Iteration 79 RMS(Cart)= 0.00174121 RMS(Int)= 0.37151333 Iteration 80 RMS(Cart)= 0.00118018 RMS(Int)= 0.29794156 Iteration 81 RMS(Cart)= 0.00174619 RMS(Int)= 0.37809134 Iteration 82 RMS(Cart)= 0.00116727 RMS(Int)= 0.36282235 Iteration 83 RMS(Cart)= 0.00120625 RMS(Int)= 0.31305664 Iteration 84 RMS(Cart)= 0.00166595 RMS(Int)= 0.35989295 Iteration 85 RMS(Cart)= 0.00125061 RMS(Int)= 0.31306381 Iteration 86 RMS(Cart)= 0.00164485 RMS(Int)= 0.36221376 Iteration 87 RMS(Cart)= 0.00125490 RMS(Int)= 0.29370016 Iteration 88 RMS(Cart)= 0.00177035 RMS(Int)= 0.38273149 Iteration 89 RMS(Cart)= 0.00114876 RMS(Int)= 0.37338253 Iteration 90 RMS(Cart)= 0.00114811 RMS(Int)= 0.30133515 Iteration 91 RMS(Cart)= 0.00173756 RMS(Int)= 0.37357991 Iteration 92 RMS(Cart)= 0.00117755 RMS(Int)= 0.27727013 Iteration 93 RMS(Cart)= 0.00190414 RMS(Int)= 0.39934137 Iteration 94 RMS(Cart)= 0.00105772 RMS(Int)= 0.39265862 Iteration 95 RMS(Cart)= 0.00104184 RMS(Int)= 0.27759833 Iteration 96 RMS(Cart)= 0.00191065 RMS(Int)= 0.39866081 Iteration 97 RMS(Cart)= 0.00105174 RMS(Int)= 0.39070934 Iteration 98 RMS(Cart)= 0.00104398 RMS(Int)= 0.28297905 Iteration 99 RMS(Cart)= 0.00187403 RMS(Int)= 0.39279332 Iteration100 RMS(Cart)= 0.00107485 RMS(Int)= 0.38050944 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.33433456 RMS(Int)= 0.68988952 Iteration 2 RMS(Cart)= 0.40582852 RMS(Int)= 0.66218614 Iteration 3 RMS(Cart)= 0.32769501 RMS(Int)= 0.71758121 Iteration 4 RMS(Cart)= 0.38202575 RMS(Int)= 0.82650074 Iteration 5 RMS(Cart)= 0.50073582 RMS(Int)= 1.02470125 Iteration 6 RMS(Cart)= 0.72464029 RMS(Int)= 1.55086846 Iteration 7 RMS(Cart)= 1.25255088 RMS(Int)= 2.41274611 Iteration 8 RMS(Cart)= 2.28052158 RMS(Int)= 4.41036775 Iteration 9 RMS(Cart)= 4.27481504 RMS(Int)= 8.50534204 Iteration 10 RMS(Cart)= 8.17313858 RMS(Int)= 16.78084962 Iteration 11 RMS(Cart)= 15.98764986 RMS(Int)= 33.39439236 Iteration 12 RMS(Cart)= 31.58040453 RMS(Int)= 66.68123745 Iteration 13 RMS(Cart)= 62.84433687 RMS(Int)=133.34867013 Iteration 14 RMS(Cart)=126.90710978 RMS(Int)=266.80392023 Iteration 15 RMS(Cart)=255.14556195 RMS(Int)=533.90702633 Iteration 16 RMS(Cart)=512.61286950 RMS(Int)=************ Iteration 17 RMS(Cart)=************ RMS(Int)=************ Iteration 18 RMS(Cart)=************ RMS(Int)=************ Iteration 19 RMS(Cart)=************ RMS(Int)=************ Iteration 20 RMS(Cart)=************ RMS(Int)=************ Iteration 21 RMS(Cart)=************ RMS(Int)=************ Iteration 22 RMS(Cart)=************ RMS(Int)=************ Iteration 23 RMS(Cart)=************ RMS(Int)=************ Iteration 24 RMS(Cart)=************ RMS(Int)=************ Iteration 25 RMS(Cart)=************ RMS(Int)=************ Iteration 26 RMS(Cart)=************ RMS(Int)=************ Iteration 27 RMS(Cart)=************ RMS(Int)=************ Iteration 28 RMS(Cart)=************ RMS(Int)=************ Iteration 29 RMS(Cart)=************ RMS(Int)=************ Iteration 30 RMS(Cart)=************ RMS(Int)=************ Iteration 31 RMS(Cart)=************ RMS(Int)=************ Iteration 32 RMS(Cart)=************ RMS(Int)=************ Iteration 33 RMS(Cart)=************ RMS(Int)=************ Iteration 34 RMS(Cart)=************ RMS(Int)=************ Iteration 35 RMS(Cart)=************ 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RMS(Int)=************ Iteration 53 RMS(Cart)=************ RMS(Int)=************ Iteration 54 RMS(Cart)=************ RMS(Int)=************ Iteration 55 RMS(Cart)=************ RMS(Int)=************ Iteration 56 RMS(Cart)=************ RMS(Int)=************ Iteration 57 RMS(Cart)=************ RMS(Int)=************ Iteration 58 RMS(Cart)=************ RMS(Int)=************ Iteration 59 RMS(Cart)=************ RMS(Int)=************ Iteration 60 RMS(Cart)=************ RMS(Int)=************ Iteration 61 RMS(Cart)=************ RMS(Int)=************ Iteration 62 RMS(Cart)=************ RMS(Int)=************ Iteration 63 RMS(Cart)=************ RMS(Int)=************ Iteration 64 RMS(Cart)=************ RMS(Int)=************ Iteration 65 RMS(Cart)=************ RMS(Int)=************ Iteration 66 RMS(Cart)=************ RMS(Int)=************ Iteration 67 RMS(Cart)=************ RMS(Int)=************ Iteration 68 RMS(Cart)=************ RMS(Int)=************ Iteration 69 RMS(Cart)=************ RMS(Int)=************ Iteration 70 RMS(Cart)=************ RMS(Int)=************ Iteration 71 RMS(Cart)=************ RMS(Int)=************ Iteration 72 RMS(Cart)=************ RMS(Int)=************ Iteration 73 RMS(Cart)=************ RMS(Int)=************ Iteration 74 RMS(Cart)=************ RMS(Int)=************ Iteration 75 RMS(Cart)=************ RMS(Int)=************ Iteration 76 RMS(Cart)=************ RMS(Int)=************ Iteration 77 RMS(Cart)=************ RMS(Int)=************ Iteration 78 RMS(Cart)=************ RMS(Int)=************ Iteration 79 RMS(Cart)=************ RMS(Int)=************ Iteration 80 RMS(Cart)=************ RMS(Int)=************ Iteration 81 RMS(Cart)=************ RMS(Int)=************ Iteration 82 RMS(Cart)=************ RMS(Int)=************ Iteration 83 RMS(Cart)=************ RMS(Int)=************ Iteration 84 RMS(Cart)=************ RMS(Int)=************ Iteration 85 RMS(Cart)=************ RMS(Int)=************ Iteration 86 RMS(Cart)=************ RMS(Int)=************ Iteration 87 RMS(Cart)=************ RMS(Int)=************ Iteration 88 RMS(Cart)=************ RMS(Int)=************ Iteration 89 RMS(Cart)=************ RMS(Int)=************ Iteration 90 RMS(Cart)=************ RMS(Int)=************ Iteration 91 RMS(Cart)=************ RMS(Int)=************ Iteration 92 RMS(Cart)=************ RMS(Int)=************ Iteration 93 RMS(Cart)=************ RMS(Int)=************ Iteration 94 RMS(Cart)=************ RMS(Int)=************ Iteration 95 RMS(Cart)=************ RMS(Int)=************ Iteration 96 RMS(Cart)=************ RMS(Int)=************ Iteration 97 RMS(Cart)=************ RMS(Int)=************ Iteration 98 RMS(Cart)=************ RMS(Int)=************ Iteration 99 RMS(Cart)=************ RMS(Int)=************ Iteration100 RMS(Cart)=************ RMS(Int)=************ Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35806 0.00109 -0.00631 0.00933 0.34383 4.70189 R2 4.32069 -0.00187 -0.02338 -0.03496 -0.00306 4.31764 R3 4.30545 -0.00072 -0.00291 -0.01742 0.04260 4.34805 R4 3.60545 -0.00359 0.02728 -0.05744 -0.01413 3.59132 R5 3.70381 -0.00178 0.06813 0.04667 0.14119 3.84501 R6 2.05138 -0.00163 0.00026 -0.00073 0.00721 2.05859 R7 2.05526 -0.00294 -0.00014 -0.00453 0.00648 2.06174 R8 2.69290 -0.00771 -0.00872 -0.04583 -0.01988 2.67302 R9 2.04707 -0.00150 -0.00248 -0.00406 -0.00269 2.04438 R10 2.04740 -0.00194 -0.00044 -0.00503 -0.00170 2.04570 A1 1.61177 -0.00025 0.02667 0.05590 0.13925 1.75103 A2 1.60252 0.00061 0.01713 0.04209 0.11582 1.71835 A3 2.39050 -0.00150 -0.18532 -0.31311 -0.47751 1.91299 A4 3.13851 0.00321 0.19876 0.32705 -0.49398 2.64454 A5 1.64506 0.00074 0.04693 0.06689 0.12714 1.77219 A6 1.52917 0.00094 0.00058 0.01391 0.03743 1.56659 A7 1.64588 0.00002 0.03986 0.06734 0.11838 1.76427 A8 1.53881 -0.00035 -0.00120 -0.01571 0.00284 1.54165 A9 1.93866 -0.00118 -0.01317 -0.02429 -0.03426 1.90440 A10 1.93455 -0.00078 -0.01527 -0.02705 -0.03886 1.89569 A11 2.02374 0.00111 0.00031 0.01367 -0.00069 2.02306 A12 2.08579 -0.00033 0.00009 0.00450 0.01344 2.09923 A13 2.07763 -0.00070 0.00581 -0.01302 -0.00392 2.07371 A14 1.94057 -0.00006 -0.00525 -0.00204 -0.00194 1.93863 A15 1.95164 -0.00071 -0.00933 -0.01289 -0.01811 1.93353 A16 2.07664 -0.00016 0.00718 -0.00676 0.00272 2.07936 A17 2.08329 -0.00056 -0.00466 -0.00644 -0.01055 2.07275 A18 2.04266 0.00086 0.00696 0.02712 0.02839 2.07104 D1 -1.13395 0.00002 -0.00044 -0.00865 0.00223 -1.13172 D2 1.14253 -0.00010 -0.02415 -0.03273 -0.05398 1.08854 D3 0.57718 0.00011 0.06048 0.07639 0.13211 0.70929 D4 2.85366 -0.00001 0.03677 0.05232 0.07590 2.92956 D5 -2.83228 -0.00059 -0.03836 -0.07760 -0.10110 -2.93338 D6 -0.55581 -0.00071 -0.06207 -0.10167 -0.15731 -0.71312 D7 -1.22230 -0.00026 -0.04622 0.15793 3.12804 1.90574 D8 1.09667 0.00025 -0.04967 0.18256 -3.13343 -2.03675 D9 -2.57892 0.00030 0.07839 0.07243 0.14932 -2.42960 D10 -0.25995 0.00081 0.07494 0.09706 0.17104 -0.08890 D11 0.26510 -0.00085 -0.05400 -0.13253 -0.18769 0.07740 D12 2.58407 -0.00034 -0.05746 -0.10790 -0.16597 2.41810 D13 2.69191 0.00048 0.01725 0.02245 0.03295 2.72487 D14 -0.01706 -0.00010 -0.00814 -0.01959 -0.02978 -0.04684 D15 0.02517 -0.00002 0.00293 0.00687 0.01212 0.03730 D16 -2.68380 -0.00060 -0.02245 -0.03518 -0.05061 -2.73441 Item Value Threshold Converged? Maximum Force 0.007715 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 1.420454 0.001800 NO RMS Displacement 0.334335 0.001200 NO Predicted change in Energy=-1.760761D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:44 2010, MaxMem= 33554432 cpu: 0.1 (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 -1.034435 0.384929 -0.211646 2 17 0 -0.971293 -1.558462 1.340788 3 17 0 -3.212601 0.292437 -0.895260 4 17 0 1.143267 0.299383 -0.949462 5 6 0 -1.018170 2.000838 0.788483 6 1 0 -1.933210 2.065941 1.375996 7 1 0 -0.085226 2.052402 1.351772 8 6 0 -1.015278 2.387329 -0.572189 9 1 0 -0.084076 2.691003 -1.031563 10 1 0 -1.945659 2.704940 -1.025406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.488134 0.000000 3 Cl 2.284795 3.667315 0.000000 4 Cl 2.300886 3.628801 4.356211 0.000000 5 C 1.900443 3.602202 3.251024 3.253799 0.000000 6 H 2.480767 3.750044 3.152897 4.241839 1.089361 7 H 2.475023 3.718007 4.234042 3.142920 1.091026 8 C 2.034690 4.385281 3.053061 3.026742 1.414501 9 H 2.625533 4.947035 3.944536 2.689415 2.159034 10 H 2.622019 4.972410 2.728049 3.915857 2.155502 6 7 8 9 10 6 H 0.000000 7 H 1.848193 0.000000 8 C 2.177456 2.163054 0.000000 9 H 3.099410 2.467407 1.081841 0.000000 10 H 2.484996 3.088364 1.082539 1.861646 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.018121 -0.097213 -0.036168 2 17 0 -0.142814 2.355486 0.350061 3 17 0 2.200035 -0.266147 -0.692676 4 17 0 -2.151022 -0.477760 -0.702562 5 6 0 0.052063 -1.004779 1.633220 6 1 0 0.960883 -0.732747 2.168714 7 1 0 -0.885695 -0.808826 2.155285 8 6 0 0.082943 -2.014186 0.642787 9 1 0 -0.829208 -2.543430 0.401416 10 1 0 1.031218 -2.476086 0.399244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3872499 1.2031133 0.8217235 Leave Link 202 at Sat Feb 6 19:35:44 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 711.6285710458 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 19:35:44 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:45 2010, MaxMem= 33554432 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:35:45 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76437019013 Leave Link 401 at Sat Feb 6 19:35:47 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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.21012527024 DIIS: error= 3.40D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.21012527024 IErMin= 1 ErrMin= 3.40D-02 ErrMax= 3.40D-02 EMaxC= 1.00D-01 BMatC= 1.98D-01 BMatP= 1.98D-01 IDIUse=3 WtCom= 6.60D-01 WtEn= 3.40D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.87D-02 MaxDP=2.29D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2951.97904251797 Delta-E= 1.231082752264 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.16D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2953.21012527024 IErMin= 1 ErrMin= 3.40D-02 ErrMax= 2.16D-01 EMaxC= 1.00D+00 BMatC= 2.38D+00 BMatP= 1.98D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D+00 0.703D-01 Coeff: 0.930D+00 0.703D-01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.19D-02 MaxDP=1.35D-01 DE= 1.23D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.08389568692 Delta-E= -1.104853168944 Rises=F Damp=F DIIS: error= 1.12D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2953.21012527024 IErMin= 1 ErrMin= 3.40D-02 ErrMax= 1.12D-01 EMaxC= 1.00D+00 BMatC= 6.64D-01 BMatP= 1.98D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D+00 0.237D+00 0.475D+00 Coeff: 0.288D+00 0.237D+00 0.475D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.51D-03 MaxDP=1.08D-01 DE=-1.10D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.46712300448 Delta-E= -0.383227317557 Rises=F Damp=F DIIS: error= 1.18D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.46712300448 IErMin= 4 ErrMin= 1.18D-02 ErrMax= 1.18D-02 EMaxC= 1.00D+00 BMatC= 7.41D-03 BMatP= 1.98D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01 0.404D-01 0.103D+00 0.846D+00 Coeff: 0.102D-01 0.404D-01 0.103D+00 0.846D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.23D-03 MaxDP=4.26D-02 DE=-3.83D-01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.46725120118 Delta-E= -0.000128196702 Rises=F Damp=F DIIS: error= 1.29D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.46725120118 IErMin= 4 ErrMin= 1.18D-02 ErrMax= 1.29D-02 EMaxC= 1.00D+00 BMatC= 7.01D-03 BMatP= 7.41D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02-0.673D-02 0.128D-01 0.497D+00 0.503D+00 Coeff: -0.646D-02-0.673D-02 0.128D-01 0.497D+00 0.503D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=2.24D-02 DE=-1.28D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47483267646 Delta-E= -0.007581475284 Rises=F Damp=F DIIS: error= 3.95D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47483267646 IErMin= 6 ErrMin= 3.95D-03 ErrMax= 3.95D-03 EMaxC= 1.00D+00 BMatC= 8.98D-04 BMatP= 7.01D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02-0.666D-02 0.194D-01 0.157D+00 0.190D+00 0.643D+00 Coeff: -0.285D-02-0.666D-02 0.194D-01 0.157D+00 0.190D+00 0.643D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=3.76D-03 DE=-7.58D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47540177717 Delta-E= -0.000569100704 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47540177717 IErMin= 7 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D+00 BMatC= 7.82D-05 BMatP= 8.98D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-03-0.260D-02 0.103D-01-0.228D-01-0.981D-02 0.211D+00 Coeff-Com: 0.814D+00 Coeff: -0.367D-03-0.260D-02 0.103D-01-0.228D-01-0.981D-02 0.211D+00 Coeff: 0.814D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.54D-03 DE=-5.69D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47545622972 Delta-E= -0.000054452551 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47545622972 IErMin= 8 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D+00 BMatC= 6.74D-06 BMatP= 7.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.349D-03 0.260D-02-0.353D-01-0.350D-01-0.184D-01 Coeff-Com: 0.436D+00 0.650D+00 Coeff: 0.253D-03-0.349D-03 0.260D-02-0.353D-01-0.350D-01-0.184D-01 Coeff: 0.436D+00 0.650D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=5.69D-04 DE=-5.45D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47546475560 Delta-E= -0.000008525887 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47546475560 IErMin= 9 ErrMin= 7.80D-05 ErrMax= 7.80D-05 EMaxC= 1.00D+00 BMatC= 5.65D-07 BMatP= 6.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-04 0.131D-03-0.117D-03-0.600D-02-0.776D-02-0.401D-01 Coeff-Com: 0.641D-01 0.277D+00 0.712D+00 Coeff: 0.365D-04 0.131D-03-0.117D-03-0.600D-02-0.776D-02-0.401D-01 Coeff: 0.641D-01 0.277D+00 0.712D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=2.60D-04 DE=-8.53D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47546630332 Delta-E= -0.000001547715 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47546630332 IErMin=10 ErrMin= 3.66D-05 ErrMax= 3.66D-05 EMaxC= 1.00D+00 BMatC= 1.06D-07 BMatP= 5.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-04 0.105D-03-0.375D-03 0.143D-02 0.780D-03-0.907D-02 Coeff-Com: -0.485D-01-0.200D-01 0.208D+00 0.867D+00 Coeff: 0.148D-04 0.105D-03-0.375D-03 0.143D-02 0.780D-03-0.907D-02 Coeff: -0.485D-01-0.200D-01 0.208D+00 0.867D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=2.57D-04 DE=-1.55D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47546699408 Delta-E= -0.000000690766 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47546699408 IErMin=11 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D+00 BMatC= 6.88D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-04-0.202D-04-0.611D-04 0.254D-02 0.319D-02 0.199D-01 Coeff-Com: -0.388D-01-0.130D+00-0.268D+00 0.396D+00 0.101D+01 Coeff: -0.213D-04-0.202D-04-0.611D-04 0.254D-02 0.319D-02 0.199D-01 Coeff: -0.388D-01-0.130D+00-0.268D+00 0.396D+00 0.101D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.89D-04 DE=-6.91D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47546745445 Delta-E= -0.000000460369 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47546745445 IErMin=12 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D+00 BMatC= 1.02D-08 BMatP= 6.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-05-0.302D-04 0.110D-03-0.819D-03-0.631D-03 0.149D-02 Coeff-Com: 0.237D-01 0.295D-01-0.568D-01-0.288D+00-0.134D+00 0.143D+01 Coeff: -0.135D-05-0.302D-04 0.110D-03-0.819D-03-0.631D-03 0.149D-02 Coeff: 0.237D-01 0.295D-01-0.568D-01-0.288D+00-0.134D+00 0.143D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.26D-04 DE=-4.60D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47546760628 Delta-E= -0.000000151827 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.47546760628 IErMin=12 ErrMin= 1.65D-05 ErrMax= 1.74D-05 EMaxC= 1.00D+00 BMatC= 1.66D-08 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-05 0.788D-05 0.154D-04-0.276D-03-0.583D-03-0.102D-01 Coeff-Com: 0.115D-02 0.345D-01 0.128D+00-0.976D-01-0.296D+00-0.141D+00 Coeff-Com: 0.138D+01 Coeff: 0.721D-05 0.788D-05 0.154D-04-0.276D-03-0.583D-03-0.102D-01 Coeff: 0.115D-02 0.345D-01 0.128D+00-0.976D-01-0.296D+00-0.141D+00 Coeff: 0.138D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=1.14D-04 DE=-1.52D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47546764594 Delta-E= -0.000000039654 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.47546764594 IErMin=14 ErrMin= 4.79D-06 ErrMax= 4.79D-06 EMaxC= 1.00D+00 BMatC= 1.54D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-06 0.688D-05-0.198D-04 0.672D-04-0.262D-05-0.922D-03 Coeff-Com: -0.112D-02 0.133D-02 0.219D-01 0.164D-01-0.224D-01-0.190D+00 Coeff-Com: 0.163D+00 0.101D+01 Coeff: 0.342D-06 0.688D-05-0.198D-04 0.672D-04-0.262D-05-0.922D-03 Coeff: -0.112D-02 0.133D-02 0.219D-01 0.164D-01-0.224D-01-0.190D+00 Coeff: 0.163D+00 0.101D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.61D-05 DE=-3.97D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.47546764869 Delta-E= -0.000000002758 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.47546764869 IErMin=15 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D+00 BMatC= 3.50D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-06 0.314D-05-0.143D-04 0.505D-04 0.574D-04 0.886D-03 Coeff-Com: -0.475D-03-0.353D-02-0.562D-02 0.188D-01 0.244D-01-0.679D-01 Coeff-Com: -0.764D-01 0.354D+00 0.756D+00 Coeff: -0.710D-06 0.314D-05-0.143D-04 0.505D-04 0.574D-04 0.886D-03 Coeff: -0.475D-03-0.353D-02-0.562D-02 0.188D-01 0.244D-01-0.679D-01 Coeff: -0.764D-01 0.354D+00 0.756D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=5.90D-06 DE=-2.76D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.47546764904 Delta-E= -0.000000000350 Rises=F Damp=F DIIS: error= 9.21D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.47546764904 IErMin=16 ErrMin= 9.21D-07 ErrMax= 9.21D-07 EMaxC= 1.00D+00 BMatC= 6.85D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-06-0.971D-07-0.197D-05-0.147D-04 0.567D-05 0.520D-03 Coeff-Com: 0.655D-04-0.163D-02-0.737D-02 0.166D-02 0.128D-01 0.287D-01 Coeff-Com: -0.499D-01-0.293D+00 0.396D+00 0.912D+00 Coeff: -0.221D-06-0.971D-07-0.197D-05-0.147D-04 0.567D-05 0.520D-03 Coeff: 0.655D-04-0.163D-02-0.737D-02 0.166D-02 0.128D-01 0.287D-01 Coeff: -0.499D-01-0.293D+00 0.396D+00 0.912D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=4.11D-06 DE=-3.50D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.47546764915 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2953.47546764915 IErMin=17 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D+00 BMatC= 2.65D-12 BMatP= 6.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-07-0.199D-06 0.569D-06-0.101D-04-0.112D-04-0.229D-04 Coeff-Com: 0.786D-04 0.137D-03-0.856D-04-0.200D-02-0.129D-02 0.923D-02 Coeff-Com: 0.735D-02-0.789D-01-0.224D-02 0.131D+00 0.936D+00 Coeff: 0.236D-07-0.199D-06 0.569D-06-0.101D-04-0.112D-04-0.229D-04 Coeff: 0.786D-04 0.137D-03-0.856D-04-0.200D-02-0.129D-02 0.923D-02 Coeff: 0.735D-02-0.789D-01-0.224D-02 0.131D+00 0.936D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=6.47D-07 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -2953.47546764916 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2953.47546764916 IErMin=18 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D+00 BMatC= 6.62D-13 BMatP= 2.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-08 0.640D-07 0.943D-07 0.662D-05 0.564D-05-0.467D-04 Coeff-Com: -0.849D-04 0.867D-04 0.732D-03 0.976D-03-0.635D-03-0.623D-02 Coeff-Com: 0.347D-03 0.502D-01-0.201D-01-0.121D+00-0.294D+00 0.139D+01 Coeff: 0.167D-08 0.640D-07 0.943D-07 0.662D-05 0.564D-05-0.467D-04 Coeff: -0.849D-04 0.867D-04 0.732D-03 0.976D-03-0.635D-03-0.623D-02 Coeff: 0.347D-03 0.502D-01-0.201D-01-0.121D+00-0.294D+00 0.139D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=6.06D-07 DE=-1.14D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -2953.47546764915 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -2953.47546764916 IErMin=19 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D+00 BMatC= 8.10D-14 BMatP= 6.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-07 0.440D-07-0.234D-06 0.144D-05 0.247D-05 0.338D-04 Coeff-Com: 0.332D-04-0.770D-04-0.355D-03 0.195D-03 0.751D-03-0.679D-03 Coeff-Com: -0.283D-02 0.128D-01 0.100D-01-0.204D-01-0.280D+00-0.605D+00 Coeff-Com: 0.189D+01 Coeff: -0.255D-07 0.440D-07-0.234D-06 0.144D-05 0.247D-05 0.338D-04 Coeff: 0.332D-04-0.770D-04-0.355D-03 0.195D-03 0.751D-03-0.679D-03 Coeff: -0.283D-02 0.128D-01 0.100D-01-0.204D-01-0.280D+00-0.605D+00 Coeff: 0.189D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=7.71D-07 DE= 9.09D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -2953.47546764916 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2953.47546764916 IErMin=20 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D+00 BMatC= 2.67D-14 BMatP= 8.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.54D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.62D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.72D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.76D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.78D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.104D-04-0.640D-05-0.366D-04-0.104D-03 0.239D-04 0.235D-03 Coeff-Com: 0.354D-03-0.233D-03-0.515D-02 0.245D-02 0.118D-01 0.449D-01 Coeff-Com: 0.431D-01-0.424D+00 0.133D+01 Coeff: 0.104D-04-0.640D-05-0.366D-04-0.104D-03 0.239D-04 0.235D-03 Coeff: 0.354D-03-0.233D-03-0.515D-02 0.245D-02 0.118D-01 0.449D-01 Coeff: 0.431D-01-0.424D+00 0.133D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.83D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: E= -2953.47546764916 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 2.45D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2953.47546764916 IErMin=16 ErrMin= 2.45D-09 ErrMax= 2.45D-09 EMaxC= 1.00D+00 BMatC= 6.15D-16 BMatP= 2.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.35D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.619D-05-0.131D-04-0.148D-06 0.376D-04 0.721D-04-0.323D-04 Coeff-Com: -0.160D-03-0.925D-03 0.232D-03 0.281D-02 0.236D-01 0.743D-01 Coeff-Com: -0.220D+00-0.433D-01 0.116D+01 Coeff: -0.619D-05-0.131D-04-0.148D-06 0.376D-04 0.721D-04-0.323D-04 Coeff: -0.160D-03-0.925D-03 0.232D-03 0.281D-02 0.236D-01 0.743D-01 Coeff: -0.220D+00-0.433D-01 0.116D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=4.88D-08 DE= 3.18D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47546765 A.U. after 21 cycles Convg = 0.3093D-08 -V/T = 2.0039 KE= 2.941887072464D+03 PE=-8.468264961602D+03 EE= 1.861273850442D+03 Leave Link 502 at Sat Feb 6 19:36:15 2010, MaxMem= 33554432 cpu: 28.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:36:15 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 19:36:15 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:36:21 2010, MaxMem= 33554432 cpu: 5.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.25875372D-01-1.98507834D+00 9.21992161D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004198514 0.005755457 -0.000308642 2 17 -0.001231015 0.016145264 -0.013645220 3 17 0.005994828 -0.000795144 0.004552309 4 17 -0.007431870 -0.001330467 0.004835260 5 6 0.002892597 -0.000145423 0.004549433 6 1 0.002597936 0.000061744 -0.002361093 7 1 -0.003995628 -0.000468709 -0.001266239 8 6 -0.003091505 -0.017292746 0.005662146 9 1 -0.001353107 -0.001144257 -0.000762296 10 1 0.001419251 -0.000785719 -0.001255657 ------------------------------------------------------------------- Cartesian Forces: Max 0.017292746 RMS 0.005901098 Leave Link 716 at Sat Feb 6 19:36:21 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 0.021155245 RMS 0.004869254 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 = .48693D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 18 17 DE= 4.99D-03 DEPred=-1.76D-01 R=-2.83D-02 Trust test=-2.83D-02 RLast= 4.52D+00 DXMaxT set to 3.21D-01 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01486313 RMS(Int)= 0.00004042 Iteration 2 RMS(Cart)= 0.00005980 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70189 -0.02116 0.00000 -0.05000 -0.05000 4.65189 R2 4.31764 -0.00705 0.00000 -0.01667 -0.01667 4.30097 R3 4.34805 -0.00853 0.00000 -0.02016 -0.02016 4.32789 R4 3.59132 -0.00149 0.00000 -0.00352 -0.00352 3.58780 R5 3.84501 -0.01805 0.00000 -0.04267 -0.04267 3.80234 R6 2.05859 -0.00345 0.00000 -0.00815 -0.00815 2.05045 R7 2.06174 -0.00410 0.00000 -0.00968 -0.00968 2.05206 R8 2.67302 -0.00018 0.00000 -0.00042 -0.00041 2.67261 R9 2.04438 -0.00117 0.00000 -0.00276 -0.00276 2.04162 R10 2.04570 -0.00092 0.00000 -0.00217 -0.00217 2.04353 A1 1.75103 -0.00242 0.00000 -0.00571 -0.00570 1.74533 A2 1.71835 -0.00272 0.00000 -0.00643 -0.00644 1.71191 A3 1.91299 -0.00040 0.00000 -0.00095 -0.00093 1.91206 A4 2.64454 0.00201 0.00000 0.00474 0.00472 2.64926 A5 1.77219 0.00004 0.00000 0.00010 0.00008 1.77228 A6 1.56659 0.00042 0.00000 0.00100 0.00102 1.56762 A7 1.76427 0.00066 0.00000 0.00155 0.00152 1.76579 A8 1.54165 0.00220 0.00000 0.00519 0.00521 1.54686 A9 1.90440 0.00205 0.00000 0.00484 0.00482 1.90922 A10 1.89569 0.00237 0.00000 0.00559 0.00559 1.90128 A11 2.02306 -0.00126 0.00000 -0.00298 -0.00301 2.02005 A12 2.09923 0.00006 0.00000 0.00013 0.00015 2.09938 A13 2.07371 0.00237 0.00000 0.00559 0.00559 2.07930 A14 1.93863 -0.00174 0.00000 -0.00412 -0.00413 1.93450 A15 1.93353 -0.00137 0.00000 -0.00323 -0.00323 1.93030 A16 2.07936 -0.00111 0.00000 -0.00263 -0.00262 2.07674 A17 2.07275 0.00060 0.00000 0.00141 0.00141 2.07416 A18 2.07104 0.00022 0.00000 0.00051 0.00049 2.07154 D1 -1.13172 -0.00091 0.00000 -0.00214 -0.00216 -1.13388 D2 1.08854 0.00054 0.00000 0.00128 0.00127 1.08982 D3 0.70929 -0.00368 0.00000 -0.00871 -0.00872 0.70058 D4 2.92956 -0.00224 0.00000 -0.00529 -0.00528 2.92428 D5 -2.93338 0.00193 0.00000 0.00455 0.00455 -2.92883 D6 -0.71312 0.00337 0.00000 0.00797 0.00799 -0.70513 D7 1.90574 0.00215 0.00000 0.00507 0.00507 1.91081 D8 -2.03675 -0.00036 0.00000 -0.00084 -0.00083 -2.03758 D9 -2.42960 -0.00092 0.00000 -0.00217 -0.00218 -2.43177 D10 -0.08890 -0.00342 0.00000 -0.00809 -0.00807 -0.09698 D11 0.07740 0.00290 0.00000 0.00686 0.00684 0.08424 D12 2.41810 0.00040 0.00000 0.00094 0.00094 2.41904 D13 2.72487 0.00082 0.00000 0.00193 0.00194 2.72681 D14 -0.04684 0.00166 0.00000 0.00391 0.00391 -0.04293 D15 0.03730 -0.00172 0.00000 -0.00406 -0.00406 0.03324 D16 -2.73441 -0.00088 0.00000 -0.00208 -0.00209 -2.73650 Item Value Threshold Converged? Maximum Force 0.021155 0.000450 NO RMS Force 0.004869 0.000300 NO Maximum Displacement 0.055640 0.001800 NO RMS Displacement 0.014853 0.001200 NO Predicted change in Energy=-3.493965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.033004 0.393883 -0.215094 2 17 0 -0.971741 -1.536420 1.311345 3 17 0 -3.205851 0.298616 -0.885713 4 17 0 1.138097 0.301730 -0.938233 5 6 0 -1.016840 2.002316 0.793515 6 1 0 -1.927949 2.069609 1.378910 7 1 0 -0.089680 2.056070 1.356247 8 6 0 -1.016683 2.374198 -0.571000 9 1 0 -0.086703 2.674215 -1.031815 10 1 0 -1.946328 2.686522 -1.026649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.461675 0.000000 3 Cl 2.275977 3.631208 0.000000 4 Cl 2.290219 3.590378 4.344267 0.000000 5 C 1.898581 3.576708 3.242557 3.245720 0.000000 6 H 2.479885 3.731266 3.146104 4.230270 1.085051 7 H 2.474235 3.699464 4.222032 3.138437 1.085901 8 C 2.012109 4.340298 3.033075 3.012153 1.414284 9 H 2.600468 4.899300 3.923506 2.671625 2.156023 10 H 2.597879 4.924356 2.703398 3.899837 2.155246 6 7 8 9 10 6 H 0.000000 7 H 1.838458 0.000000 8 C 2.173782 2.162134 0.000000 9 H 3.093110 2.466770 1.080381 0.000000 10 H 2.483472 3.085904 1.081389 1.859673 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.017493 -0.099196 -0.037254 2 17 0 -0.143883 2.325869 0.353715 3 17 0 2.193601 -0.250881 -0.686572 4 17 0 -2.145429 -0.463911 -0.695930 5 6 0 0.053503 -1.010290 1.628046 6 1 0 0.958484 -0.744664 2.164504 7 1 0 -0.878307 -0.822074 2.152912 8 6 0 0.087340 -2.000169 0.618495 9 1 0 -0.823131 -2.526089 0.370150 10 1 0 1.035186 -2.455232 0.365697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4160885 1.2117419 0.8326681 Leave Link 202 at Sat Feb 6 19:36:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 715.9829248914 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 19:36:21 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 633 NPtTot= 83366 NUsed= 87940 NTot= 87972 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:22 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:36:22 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76579641174 Leave Link 401 at Sat Feb 6 19:36:23 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. Integral symmetry usage will be decided dynamically. 87837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017681. IEnd= 133766 IEndB= 133766 NGot= 33554432 MDV= 23475864 LenX= 23475864 LenY= 23466587 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47730224894 DIIS: error= 2.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47730224894 IErMin= 1 ErrMin= 2.24D-03 ErrMax= 2.24D-03 EMaxC= 1.00D-01 BMatC= 7.20D-04 BMatP= 7.20D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-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=5.85D-04 MaxDP=1.29D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47738358560 Delta-E= -0.000081336658 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47738358560 IErMin= 1 ErrMin= 2.24D-03 ErrMax= 2.58D-03 EMaxC= 1.00D-01 BMatC= 5.36D-04 BMatP= 7.20D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.58D-02 Coeff-Com: 0.435D+00 0.565D+00 Coeff-En: 0.384D+00 0.616D+00 Coeff: 0.434D+00 0.566D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.34D-04 MaxDP=8.32D-03 DE=-8.13D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47569615784 Delta-E= 0.001687427755 Rises=F Damp=F DIIS: error= 6.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47738358560 IErMin= 1 ErrMin= 2.24D-03 ErrMax= 6.88D-03 EMaxC= 1.00D-01 BMatC= 3.59D-03 BMatP= 5.36D-04 IDIUse=3 WtCom= 1.08D-01 WtEn= 8.92D-01 Coeff-Com: 0.804D-02 0.717D+00 0.275D+00 Coeff-En: 0.000D+00 0.761D+00 0.239D+00 Coeff: 0.865D-03 0.756D+00 0.243D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=4.81D-03 DE= 1.69D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47756437076 Delta-E= -0.001868212922 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47756437076 IErMin= 4 ErrMin= 1.59D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 5.36D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: -0.715D-02 0.470D+00 0.681D-01 0.469D+00 Coeff-En: 0.000D+00 0.369D+00 0.000D+00 0.631D+00 Coeff: -0.704D-02 0.468D+00 0.670D-01 0.472D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=2.44D-03 DE=-1.87D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47769833391 Delta-E= -0.000133963145 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47769833391 IErMin= 5 ErrMin= 4.22D-05 ErrMax= 4.22D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 2.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.736D-01-0.177D-03 0.123D+00 0.805D+00 Coeff: -0.198D-02 0.736D-01-0.177D-03 0.123D+00 0.805D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=9.59D-06 MaxDP=1.88D-04 DE=-1.34D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47769852609 Delta-E= -0.000000192185 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47769852609 IErMin= 6 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03-0.162D-01-0.102D-01 0.146D-01 0.417D+00 0.595D+00 Coeff: -0.164D-03-0.162D-01-0.102D-01 0.146D-01 0.417D+00 0.595D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=7.80D-05 DE=-1.92D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47769861551 Delta-E= -0.000000089414 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47769861551 IErMin= 7 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 6.68D-09 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.117D-01-0.424D-02-0.562D-02 0.116D-01 0.152D+00 Coeff-Com: 0.858D+00 Coeff: 0.139D-03-0.117D-01-0.424D-02-0.562D-02 0.116D-01 0.152D+00 Coeff: 0.858D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=4.78D-05 DE=-8.94D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47769863892 Delta-E= -0.000000023413 Rises=F Damp=F DIIS: error= 6.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47769863892 IErMin= 8 ErrMin= 6.77D-06 ErrMax= 6.77D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 6.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-04 0.283D-03 0.125D-02-0.471D-02-0.788D-01-0.841D-01 Coeff-Com: 0.231D+00 0.935D+00 Coeff: 0.718D-04 0.283D-03 0.125D-02-0.471D-02-0.788D-01-0.841D-01 Coeff: 0.231D+00 0.935D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=4.44D-05 DE=-2.34D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47769865073 Delta-E= -0.000000011812 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47769865073 IErMin= 9 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-04 0.470D-02 0.268D-02-0.800D-03-0.338D-01-0.102D+00 Coeff-Com: -0.266D+00 0.391D+00 0.100D+01 Coeff: -0.234D-04 0.470D-02 0.268D-02-0.800D-03-0.338D-01-0.102D+00 Coeff: -0.266D+00 0.391D+00 0.100D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=4.38D-05 DE=-1.18D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47769865792 Delta-E= -0.000000007190 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47769865792 IErMin=10 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 6.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-04 0.265D-02 0.656D-03 0.197D-02 0.137D-01-0.148D-01 Coeff-Com: -0.212D+00-0.192D+00 0.447D+00 0.952D+00 Coeff: -0.449D-04 0.265D-02 0.656D-03 0.197D-02 0.137D-01-0.148D-01 Coeff: -0.212D+00-0.192D+00 0.447D+00 0.952D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=3.08D-05 DE=-7.19D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47769866037 Delta-E= -0.000000002449 Rises=F Damp=F DIIS: error= 9.92D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47769866037 IErMin=11 ErrMin= 9.92D-07 ErrMax= 9.92D-07 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 3.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-05-0.520D-03-0.623D-03 0.812D-03 0.105D-01 0.220D-01 Coeff-Com: -0.286D-02-0.180D+00-0.123D+00 0.344D+00 0.930D+00 Coeff: -0.747D-05-0.520D-03-0.623D-03 0.812D-03 0.105D-01 0.220D-01 Coeff: -0.286D-02-0.180D+00-0.123D+00 0.344D+00 0.930D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=1.51D-05 DE=-2.45D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47769866074 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47769866074 IErMin=12 ErrMin= 7.28D-07 ErrMax= 7.28D-07 EMaxC= 1.00D-01 BMatC= 4.50D-11 BMatP= 5.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-05-0.555D-03-0.132D-03-0.158D-03 0.165D-03 0.795D-02 Coeff-Com: 0.343D-01-0.357D-02-0.100D+00-0.851D-01 0.157D+00 0.990D+00 Coeff: 0.537D-05-0.555D-03-0.132D-03-0.158D-03 0.165D-03 0.795D-02 Coeff: 0.343D-01-0.357D-02-0.100D+00-0.851D-01 0.157D+00 0.990D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=3.54D-06 DE=-3.72D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47769866082 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.47769866082 IErMin=13 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 4.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-06 0.149D-03 0.660D-04-0.267D-04-0.163D-02-0.365D-02 Coeff-Com: -0.255D-02 0.280D-01 0.145D-01-0.282D-01-0.124D+00-0.771D-01 Coeff-Com: 0.119D+01 Coeff: 0.334D-06 0.149D-03 0.660D-04-0.267D-04-0.163D-02-0.365D-02 Coeff: -0.255D-02 0.280D-01 0.145D-01-0.282D-01-0.124D+00-0.771D-01 Coeff: 0.119D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=5.67D-07 DE=-7.87D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47769866081 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2953.47769866082 IErMin=14 ErrMin= 3.25D-08 ErrMax= 3.25D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-06 0.125D-03 0.453D-04 0.864D-05-0.835D-03-0.249D-02 Coeff-Com: -0.440D-02 0.128D-01 0.163D-01-0.378D-02-0.716D-01-0.138D+00 Coeff-Com: 0.519D+00 0.673D+00 Coeff: -0.349D-06 0.125D-03 0.453D-04 0.864D-05-0.835D-03-0.249D-02 Coeff: -0.440D-02 0.128D-01 0.163D-01-0.378D-02-0.716D-01-0.138D+00 Coeff: 0.519D+00 0.673D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.58D-07 DE= 8.19D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.47769866081 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.42D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -2953.47769866082 IErMin=15 ErrMin= 2.42D-08 ErrMax= 2.42D-08 EMaxC= 1.00D-01 BMatC= 7.46D-14 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-06-0.370D-06-0.163D-05 0.129D-04 0.188D-03 0.213D-03 Coeff-Com: -0.742D-03-0.509D-02 0.225D-02 0.888D-02 0.151D-01-0.344D-01 Coeff-Com: -0.203D+00 0.296D+00 0.921D+00 Coeff: -0.229D-06-0.370D-06-0.163D-05 0.129D-04 0.188D-03 0.213D-03 Coeff: -0.742D-03-0.509D-02 0.225D-02 0.888D-02 0.151D-01-0.344D-01 Coeff: -0.203D+00 0.296D+00 0.921D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.91D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.47769866082 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -2953.47769866082 IErMin=16 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D-01 BMatC= 5.60D-15 BMatP= 7.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.52D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.565D-08-0.591D-05-0.828D-05 0.212D-04 0.671D-04 0.442D-03 Coeff-Com: -0.593D-03-0.948D-03-0.171D-02 0.565D-02 0.205D-01-0.333D-01 Coeff-Com: -0.164D+00-0.731D-01 0.125D+01 Coeff: 0.565D-08-0.591D-05-0.828D-05 0.212D-04 0.671D-04 0.442D-03 Coeff: -0.593D-03-0.948D-03-0.171D-02 0.565D-02 0.205D-01-0.333D-01 Coeff: -0.164D+00-0.731D-01 0.125D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.47D-09 MaxDP=1.40D-07 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47769866 A.U. after 16 cycles Convg = 0.7471D-08 -V/T = 2.0039 KE= 2.941941403608D+03 PE=-8.477044662101D+03 EE= 1.865642634941D+03 Leave Link 502 at Sat Feb 6 19:36:46 2010, MaxMem= 33554432 cpu: 22.3 (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 19:36:46 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:36:46 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:36:52 2010, MaxMem= 33554432 cpu: 5.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.24655805D-01-1.95313369D+00 8.96075045D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003886981 0.003839339 0.000423731 2 17 -0.001200968 0.014085386 -0.011838390 3 17 0.004209609 -0.000996706 0.003783758 4 17 -0.005589952 -0.001335718 0.003943586 5 6 0.001828710 -0.000157812 0.002508541 6 1 -0.000002542 0.000061930 -0.000918838 7 1 -0.000841016 -0.000259465 0.000027892 8 6 -0.002546541 -0.015327843 0.004319848 9 1 -0.000653162 -0.000087977 -0.001104727 10 1 0.000908880 0.000178867 -0.001145400 ------------------------------------------------------------------- Cartesian Forces: Max 0.015327843 RMS 0.004922161 Leave Link 716 at Sat Feb 6 19:36:52 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 0.018414542 RMS 0.003983634 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 = .39836D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 19 17 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01377339 RMS(Int)= 0.00003706 Iteration 2 RMS(Cart)= 0.00005384 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.65189 -0.01841 0.00000 -0.05000 -0.05000 4.60189 R2 4.30097 -0.00510 0.00000 -0.01384 -0.01384 4.28713 R3 4.32789 -0.00648 0.00000 -0.01761 -0.01761 4.31028 R4 3.58780 -0.00114 0.00000 -0.00310 -0.00310 3.58470 R5 3.80234 -0.01416 0.00000 -0.03844 -0.03844 3.76389 R6 2.05045 -0.00049 0.00000 -0.00132 -0.00132 2.04913 R7 2.05206 -0.00072 0.00000 -0.00196 -0.00196 2.05010 R8 2.67261 0.00055 0.00000 0.00149 0.00149 2.67410 R9 2.04162 -0.00012 0.00000 -0.00033 -0.00033 2.04130 R10 2.04353 -0.00024 0.00000 -0.00066 -0.00066 2.04287 A1 1.74533 -0.00248 0.00000 -0.00674 -0.00674 1.73859 A2 1.71191 -0.00251 0.00000 -0.00682 -0.00683 1.70508 A3 1.91206 -0.00032 0.00000 -0.00087 -0.00085 1.91121 A4 2.64926 0.00174 0.00000 0.00472 0.00470 2.65396 A5 1.77228 0.00019 0.00000 0.00052 0.00050 1.77277 A6 1.56762 0.00080 0.00000 0.00217 0.00219 1.56981 A7 1.76579 0.00080 0.00000 0.00217 0.00214 1.76793 A8 1.54686 0.00209 0.00000 0.00567 0.00568 1.55254 A9 1.90922 0.00154 0.00000 0.00417 0.00416 1.91338 A10 1.90128 0.00181 0.00000 0.00492 0.00492 1.90620 A11 2.02005 -0.00079 0.00000 -0.00215 -0.00217 2.01787 A12 2.09938 0.00006 0.00000 0.00018 0.00018 2.09956 A13 2.07930 0.00169 0.00000 0.00459 0.00458 2.08388 A14 1.93450 -0.00102 0.00000 -0.00276 -0.00277 1.93173 A15 1.93030 -0.00076 0.00000 -0.00206 -0.00206 1.92824 A16 2.07674 -0.00063 0.00000 -0.00170 -0.00170 2.07505 A17 2.07416 0.00044 0.00000 0.00120 0.00120 2.07536 A18 2.07154 -0.00024 0.00000 -0.00067 -0.00068 2.07086 D1 -1.13388 -0.00074 0.00000 -0.00201 -0.00203 -1.13591 D2 1.08982 0.00061 0.00000 0.00165 0.00165 1.09146 D3 0.70058 -0.00350 0.00000 -0.00951 -0.00952 0.69106 D4 2.92428 -0.00215 0.00000 -0.00585 -0.00584 2.91843 D5 -2.92883 0.00178 0.00000 0.00484 0.00484 -2.92400 D6 -0.70513 0.00313 0.00000 0.00850 0.00851 -0.69662 D7 1.91081 0.00177 0.00000 0.00481 0.00481 1.91562 D8 -2.03758 -0.00014 0.00000 -0.00039 -0.00038 -2.03795 D9 -2.43177 -0.00093 0.00000 -0.00253 -0.00253 -2.43431 D10 -0.09698 -0.00285 0.00000 -0.00773 -0.00772 -0.10470 D11 0.08424 0.00240 0.00000 0.00652 0.00650 0.09074 D12 2.41904 0.00049 0.00000 0.00132 0.00131 2.42035 D13 2.72681 0.00047 0.00000 0.00128 0.00128 2.72809 D14 -0.04293 0.00179 0.00000 0.00487 0.00486 -0.03807 D15 0.03324 -0.00175 0.00000 -0.00475 -0.00475 0.02849 D16 -2.73650 -0.00043 0.00000 -0.00116 -0.00117 -2.73767 Item Value Threshold Converged? Maximum Force 0.018415 0.000450 NO RMS Force 0.003984 0.000300 NO Maximum Displacement 0.054411 0.001800 NO RMS Displacement 0.013764 0.001200 NO Predicted change in Energy=-2.004379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:52 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.031609 0.402147 -0.218496 2 17 0 -0.972373 -1.514522 1.282552 3 17 0 -3.200610 0.301687 -0.875854 4 17 0 1.133982 0.301819 -0.927485 5 6 0 -1.015883 2.003550 0.798191 6 1 0 -1.926356 2.072642 1.383074 7 1 0 -0.090788 2.059435 1.362111 8 6 0 -1.017757 2.362495 -0.570601 9 1 0 -0.088237 2.660406 -1.033302 10 1 0 -1.947052 2.671081 -1.028678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.435216 0.000000 3 Cl 2.268651 3.594770 0.000000 4 Cl 2.280902 3.552476 4.334899 0.000000 5 C 1.896943 3.551525 3.236015 3.239717 0.000000 6 H 2.481160 3.713211 3.140503 4.223762 1.084354 7 H 2.475897 3.681942 4.215348 3.135527 1.084864 8 C 1.991767 4.297383 3.017442 3.000623 1.415075 9 H 2.579456 4.855399 3.908351 2.658562 2.155540 10 H 2.577304 4.879658 2.684918 3.887984 2.156415 6 7 8 9 10 6 H 0.000000 7 H 1.835735 0.000000 8 C 2.174031 2.164831 0.000000 9 H 3.092413 2.469651 1.080209 0.000000 10 H 2.484976 3.087993 1.081041 1.858852 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.016549 -0.101516 -0.038236 2 17 0 -0.139108 2.296040 0.358971 3 17 0 2.187813 -0.238847 -0.681297 4 17 0 -2.142228 -0.443833 -0.690169 5 6 0 0.052845 -1.017582 1.622456 6 1 0 0.957930 -0.759600 2.161055 7 1 0 -0.876258 -0.834351 2.151722 8 6 0 0.086483 -1.988977 0.594012 9 1 0 -0.824319 -2.510725 0.338922 10 1 0 1.033200 -2.440631 0.332510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4449693 1.2189126 0.8431305 Leave Link 202 at Sat Feb 6 19:36:52 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 720.0146779271 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 19:36:52 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 632 NPtTot= 83366 NUsed= 87933 NTot= 87965 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:53 2010, MaxMem= 33554432 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:36:53 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76588298130 Leave Link 401 at Sat Feb 6 19:36:55 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. Integral symmetry usage will be decided dynamically. 87830 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017674. IEnd= 133759 IEndB= 133759 NGot= 33554432 MDV= 23475871 LenX= 23475871 LenY= 23466594 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47903935460 DIIS: error= 2.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47903935460 IErMin= 1 ErrMin= 2.16D-03 ErrMax= 2.16D-03 EMaxC= 1.00D-01 BMatC= 6.77D-04 BMatP= 6.77D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.35D-04 MaxDP=1.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47919432584 Delta-E= -0.000154971239 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47919432584 IErMin= 2 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 6.77D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 Coeff-Com: 0.357D+00 0.643D+00 Coeff-En: 0.154D+00 0.846D+00 Coeff: 0.352D+00 0.648D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.79D-04 MaxDP=7.53D-03 DE=-1.55D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47760495460 Delta-E= 0.001589371232 Rises=F Damp=F DIIS: error= 6.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47919432584 IErMin= 2 ErrMin= 2.15D-03 ErrMax= 6.84D-03 EMaxC= 1.00D-01 BMatC= 3.23D-03 BMatP= 3.51D-04 IDIUse=3 WtCom= 1.08D-01 WtEn= 8.92D-01 Coeff-Com: 0.685D-02 0.749D+00 0.244D+00 Coeff-En: 0.000D+00 0.800D+00 0.200D+00 Coeff: 0.739D-03 0.794D+00 0.205D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=4.41D-03 DE= 1.59D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47926192135 Delta-E= -0.001656966746 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47926192135 IErMin= 4 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 3.51D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: -0.741D-02 0.490D+00 0.335D-01 0.484D+00 Coeff-En: 0.000D+00 0.438D+00 0.000D+00 0.562D+00 Coeff: -0.728D-02 0.489D+00 0.329D-01 0.485D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.34D-03 DE=-1.66D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47940079329 Delta-E= -0.000138871938 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47940079329 IErMin= 5 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 2.31D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.534D-01-0.732D-02 0.105D+00 0.850D+00 Coeff: -0.155D-02 0.534D-01-0.732D-02 0.105D+00 0.850D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=1.47D-04 DE=-1.39D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47940092447 Delta-E= -0.000000131182 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47940092447 IErMin= 6 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 7.28D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-04-0.194D-01-0.109D-01 0.157D-01 0.438D+00 0.576D+00 Coeff: -0.763D-04-0.194D-01-0.109D-01 0.157D-01 0.438D+00 0.576D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=6.88D-05 DE=-1.31D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47940099762 Delta-E= -0.000000073150 Rises=F Damp=F DIIS: error= 7.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47940099762 IErMin= 7 ErrMin= 7.93D-06 ErrMax= 7.93D-06 EMaxC= 1.00D-01 BMatC= 6.32D-09 BMatP= 7.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.104D-01-0.422D-02-0.226D-02 0.161D-01 0.141D+00 Coeff-Com: 0.860D+00 Coeff: 0.123D-03-0.104D-01-0.422D-02-0.226D-02 0.161D-01 0.141D+00 Coeff: 0.860D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.46D-05 DE=-7.31D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47940100754 Delta-E= -0.000000009920 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47940100754 IErMin= 8 ErrMin= 4.07D-06 ErrMax= 4.07D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 6.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04 0.153D-02 0.193D-02-0.287D-02-0.410D-01-0.670D-01 Coeff-Com: 0.725D-02 0.110D+01 Coeff: 0.181D-04 0.153D-02 0.193D-02-0.287D-02-0.410D-01-0.670D-01 Coeff: 0.725D-02 0.110D+01 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.44D-05 DE=-9.92D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47940101137 Delta-E= -0.000000003834 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47940101137 IErMin= 9 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-04 0.285D-02 0.887D-03 0.380D-03-0.809D-02-0.393D-01 Coeff-Com: -0.184D+00 0.146D-01 0.121D+01 Coeff: -0.292D-04 0.285D-02 0.887D-03 0.380D-03-0.809D-02-0.393D-01 Coeff: -0.184D+00 0.146D-01 0.121D+01 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.09D-05 DE=-3.83D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47940101308 Delta-E= -0.000000001706 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47940101308 IErMin=10 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 2.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-04 0.785D-03-0.279D-03 0.111D-02 0.119D-01 0.579D-02 Coeff-Com: -0.110D+00-0.447D+00 0.723D+00 0.815D+00 Coeff: -0.210D-04 0.785D-03-0.279D-03 0.111D-02 0.119D-01 0.579D-02 Coeff: -0.110D+00-0.447D+00 0.723D+00 0.815D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=7.10D-07 MaxDP=1.42D-05 DE=-1.71D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47940101366 Delta-E= -0.000000000582 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47940101366 IErMin=11 ErrMin= 6.19D-07 ErrMax= 6.19D-07 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-05-0.932D-03-0.318D-03 0.880D-04 0.496D-02 0.183D-01 Coeff-Com: 0.484D-01-0.126D+00-0.318D+00 0.251D+00 0.112D+01 Coeff: 0.459D-05-0.932D-03-0.318D-03 0.880D-04 0.496D-02 0.183D-01 Coeff: 0.484D-01-0.126D+00-0.318D+00 0.251D+00 0.112D+01 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=9.19D-06 DE=-5.82D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47940101381 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47940101381 IErMin=12 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 3.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-05 0.846D-04 0.498D-04-0.619D-04-0.225D-02-0.339D-02 Coeff-Com: 0.514D-02 0.653D-01-0.330D-01-0.132D+00-0.890D-01 0.119D+01 Coeff: 0.120D-05 0.846D-04 0.498D-04-0.619D-04-0.225D-02-0.339D-02 Coeff: 0.514D-02 0.653D-01-0.330D-01-0.132D+00-0.890D-01 0.119D+01 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=8.27D-08 MaxDP=1.22D-06 DE=-1.52D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47940101381 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2953.47940101381 IErMin=13 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-06 0.134D-03 0.429D-04 0.182D-04-0.992D-03-0.261D-02 Coeff-Com: -0.508D-02 0.221D-01 0.392D-01-0.517D-01-0.143D+00 0.862D-01 Coeff-Com: 0.106D+01 Coeff: -0.394D-06 0.134D-03 0.429D-04 0.182D-04-0.992D-03-0.261D-02 Coeff: -0.508D-02 0.221D-01 0.392D-01-0.517D-01-0.143D+00 0.862D-01 Coeff: 0.106D+01 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=2.36D-07 DE= 5.46D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47940101381 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -2953.47940101381 IErMin=14 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 1.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-06 0.430D-04 0.123D-04 0.131D-04-0.158D-03-0.668D-03 Coeff-Com: -0.273D-02 0.175D-03 0.197D-01-0.713D-03-0.457D-01-0.127D+00 Coeff-Com: 0.447D+00 0.709D+00 Coeff: -0.281D-06 0.430D-04 0.123D-04 0.131D-04-0.158D-03-0.668D-03 Coeff: -0.273D-02 0.175D-03 0.197D-01-0.713D-03-0.457D-01-0.127D+00 Coeff: 0.447D+00 0.709D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=6.53D-09 MaxDP=8.08D-08 DE=-4.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47940101 A.U. after 14 cycles Convg = 0.6530D-08 -V/T = 2.0039 KE= 2.941979848068D+03 PE=-8.485167545432D+03 EE= 1.869693618423D+03 Leave Link 502 at Sat Feb 6 19:37:14 2010, MaxMem= 33554432 cpu: 19.6 (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 19:37:15 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:37:15 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:37:21 2010, MaxMem= 33554432 cpu: 5.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.18278168D-01-1.92233791D+00 8.71288971D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003524881 0.002032879 0.000980829 2 17 -0.001156981 0.011788277 -0.009866915 3 17 0.002676395 -0.001075913 0.003054135 4 17 -0.003926343 -0.001251015 0.003092081 5 6 0.001178464 0.000210640 0.002105845 6 1 -0.000486078 -0.000026688 -0.000736382 7 1 -0.000090594 -0.000179689 0.000026958 8 6 -0.001875755 -0.013027257 0.003151514 9 1 -0.000641965 0.000627973 -0.000984909 10 1 0.000797975 0.000900793 -0.000823155 ------------------------------------------------------------------- Cartesian Forces: Max 0.013027257 RMS 0.004054292 Leave Link 716 at Sat Feb 6 19:37:21 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 0.015386677 RMS 0.003175490 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 = .31755D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 17 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01277567 RMS(Int)= 0.00003492 Iteration 2 RMS(Cart)= 0.00004954 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60189 -0.01539 0.00000 -0.05000 -0.05000 4.55189 R2 4.28713 -0.00340 0.00000 -0.01106 -0.01106 4.27607 R3 4.31028 -0.00463 0.00000 -0.01504 -0.01504 4.29524 R4 3.58470 -0.00085 0.00000 -0.00276 -0.00277 3.58194 R5 3.76389 -0.01036 0.00000 -0.03365 -0.03365 3.73024 R6 2.04913 0.00001 0.00000 0.00004 0.00004 2.04918 R7 2.05010 -0.00008 0.00000 -0.00025 -0.00025 2.04984 R8 2.67410 0.00045 0.00000 0.00146 0.00147 2.67557 R9 2.04130 0.00004 0.00000 0.00013 0.00013 2.04142 R10 2.04287 -0.00007 0.00000 -0.00024 -0.00024 2.04263 A1 1.73859 -0.00241 0.00000 -0.00783 -0.00782 1.73077 A2 1.70508 -0.00221 0.00000 -0.00719 -0.00719 1.69789 A3 1.91121 -0.00013 0.00000 -0.00043 -0.00041 1.91079 A4 2.65396 0.00137 0.00000 0.00447 0.00446 2.65842 A5 1.77277 0.00023 0.00000 0.00073 0.00071 1.77349 A6 1.56981 0.00102 0.00000 0.00332 0.00334 1.57315 A7 1.76793 0.00079 0.00000 0.00258 0.00255 1.77048 A8 1.55254 0.00190 0.00000 0.00619 0.00620 1.55873 A9 1.91338 0.00102 0.00000 0.00332 0.00331 1.91668 A10 1.90620 0.00125 0.00000 0.00408 0.00407 1.91028 A11 2.01787 -0.00037 0.00000 -0.00122 -0.00123 2.01664 A12 2.09956 0.00001 0.00000 0.00002 0.00002 2.09959 A13 2.08388 0.00110 0.00000 0.00358 0.00357 2.08745 A14 1.93173 -0.00038 0.00000 -0.00123 -0.00123 1.93049 A15 1.92824 -0.00021 0.00000 -0.00067 -0.00066 1.92758 A16 2.07505 -0.00028 0.00000 -0.00091 -0.00091 2.07413 A17 2.07536 0.00032 0.00000 0.00103 0.00103 2.07639 A18 2.07086 -0.00060 0.00000 -0.00194 -0.00194 2.06892 D1 -1.13591 -0.00055 0.00000 -0.00179 -0.00180 -1.13771 D2 1.09146 0.00060 0.00000 0.00196 0.00195 1.09342 D3 0.69106 -0.00316 0.00000 -0.01025 -0.01026 0.68080 D4 2.91843 -0.00200 0.00000 -0.00650 -0.00650 2.91193 D5 -2.92400 0.00159 0.00000 0.00517 0.00518 -2.91882 D6 -0.69662 0.00275 0.00000 0.00892 0.00893 -0.68769 D7 1.91562 0.00142 0.00000 0.00460 0.00461 1.92023 D8 -2.03795 0.00008 0.00000 0.00027 0.00028 -2.03767 D9 -2.43431 -0.00096 0.00000 -0.00313 -0.00312 -2.43743 D10 -0.10470 -0.00229 0.00000 -0.00746 -0.00745 -0.11214 D11 0.09074 0.00190 0.00000 0.00618 0.00616 0.09690 D12 2.42035 0.00057 0.00000 0.00185 0.00183 2.42219 D13 2.72809 0.00007 0.00000 0.00023 0.00023 2.72832 D14 -0.03807 0.00183 0.00000 0.00594 0.00594 -0.03213 D15 0.02849 -0.00171 0.00000 -0.00556 -0.00556 0.02292 D16 -2.73767 0.00004 0.00000 0.00014 0.00014 -2.73753 Item Value Threshold Converged? Maximum Force 0.015387 0.000450 NO RMS Force 0.003175 0.000300 NO Maximum Displacement 0.052847 0.001800 NO RMS Displacement 0.012768 0.001200 NO Predicted change in Energy=-1.126979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.030178 0.409488 -0.221632 2 17 0 -0.973249 -1.493050 1.254587 3 17 0 -3.196847 0.301645 -0.865198 4 17 0 1.131070 0.299561 -0.916752 5 6 0 -1.015172 2.004625 0.802161 6 1 0 -1.925910 2.074998 1.386521 7 1 0 -0.091124 2.062408 1.367347 8 6 0 -1.018465 2.352370 -0.570318 9 1 0 -0.089555 2.649751 -1.034736 10 1 0 -1.947253 2.658943 -1.030467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.408757 0.000000 3 Cl 2.262800 3.557922 0.000000 4 Cl 2.272943 3.515156 4.328225 0.000000 5 C 1.895478 3.527063 3.231088 3.235468 0.000000 6 H 2.482421 3.695394 3.135330 4.219285 1.084377 7 H 2.477665 3.664988 4.210708 3.133448 1.084730 8 C 1.973959 4.256709 3.006289 2.992414 1.415851 9 H 2.562165 4.815051 3.898411 2.650894 2.155724 10 H 2.560330 4.838305 2.673135 3.880165 2.157645 6 7 8 9 10 6 H 0.000000 7 H 1.834929 0.000000 8 C 2.174766 2.167622 0.000000 9 H 3.092737 2.472848 1.080275 0.000000 10 H 2.486620 3.090402 1.080912 1.857726 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.015311 -0.104069 -0.039252 2 17 0 -0.130071 2.265854 0.366259 3 17 0 2.182904 -0.228374 -0.676708 4 17 0 -2.141126 -0.418677 -0.685060 5 6 0 0.050713 -1.027541 1.615675 6 1 0 0.957279 -0.778786 2.156168 7 1 0 -0.876337 -0.847884 2.149475 8 6 0 0.081785 -1.980733 0.569208 9 1 0 -0.830099 -2.497683 0.308006 10 1 0 1.026438 -2.431726 0.299751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4739240 1.2247291 0.8530117 Leave Link 202 at Sat Feb 6 19:37:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 723.7636705064 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 19:37:21 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 632 NPtTot= 83366 NUsed= 87933 NTot= 87965 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:21 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 19:37:22 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76547366584 Leave Link 401 at Sat Feb 6 19:37:23 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87830 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017674. IEnd= 133759 IEndB= 133759 NGot= 33554432 MDV= 23475871 LenX= 23475871 LenY= 23466594 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.48031089349 DIIS: error= 2.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.48031089349 IErMin= 1 ErrMin= 2.01D-03 ErrMax= 2.01D-03 EMaxC= 1.00D-01 BMatC= 6.50D-04 BMatP= 6.50D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.109 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.03D-04 MaxDP=9.62D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.48049521537 Delta-E= -0.000184321875 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.48049521537 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 6.50D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: 0.320D+00 0.680D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.314D+00 0.686D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.45D-04 MaxDP=7.00D-03 DE=-1.84D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47903918046 Delta-E= 0.001456034908 Rises=F Damp=F DIIS: error= 6.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.48049521537 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 6.52D-03 EMaxC= 1.00D-01 BMatC= 2.93D-03 BMatP= 2.83D-04 IDIUse=3 WtCom= 1.10D-01 WtEn= 8.90D-01 Coeff-Com: 0.649D-02 0.761D+00 0.233D+00 Coeff-En: 0.000D+00 0.814D+00 0.186D+00 Coeff: 0.715D-03 0.808D+00 0.191D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.12D-04 MaxDP=4.17D-03 DE= 1.46D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.48053358801 Delta-E= -0.001494407547 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.48053358801 IErMin= 4 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 2.83D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: -0.767D-02 0.495D+00 0.212D-01 0.492D+00 Coeff-En: 0.000D+00 0.459D+00 0.000D+00 0.541D+00 Coeff: -0.754D-02 0.494D+00 0.208D-01 0.493D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.28D-03 DE=-1.49D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48066267455 Delta-E= -0.000129086545 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48066267455 IErMin= 5 ErrMin= 4.20D-05 ErrMax= 4.20D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.428D-01-0.916D-02 0.975D-01 0.870D+00 Coeff: -0.145D-02 0.428D-01-0.916D-02 0.975D-01 0.870D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.94D-06 MaxDP=1.29D-04 DE=-1.29D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48066290699 Delta-E= -0.000000232438 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48066290699 IErMin= 6 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 8.05D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-04-0.283D-01-0.114D-01 0.859D-02 0.431D+00 0.600D+00 Coeff: 0.650D-04-0.283D-01-0.114D-01 0.859D-02 0.431D+00 0.600D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=7.02D-05 DE=-2.32D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48066302733 Delta-E= -0.000000120335 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48066302733 IErMin= 7 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 8.21D-09 BMatP= 8.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.114D-01-0.283D-02-0.947D-02-0.972D-01 0.805D-01 Coeff-Com: 0.104D+01 Coeff: 0.230D-03-0.114D-01-0.283D-02-0.947D-02-0.972D-01 0.805D-01 Coeff: 0.104D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=9.30D-05 DE=-1.20D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48066307910 Delta-E= -0.000000051770 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48066307910 IErMin= 8 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 8.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-04 0.100D-01 0.676D-02-0.673D-02-0.133D+00-0.226D+00 Coeff-Com: -0.350D-01 0.138D+01 Coeff: -0.229D-04 0.100D-01 0.676D-02-0.673D-02-0.133D+00-0.226D+00 Coeff: -0.350D-01 0.138D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=1.04D-04 DE=-5.18D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48066311159 Delta-E= -0.000000032493 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48066311159 IErMin= 9 ErrMin= 3.87D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 5.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-04 0.709D-02 0.238D-02 0.474D-03-0.237D-01-0.947D-01 Coeff-Com: -0.252D+00 0.323D+00 0.104D+01 Coeff: -0.772D-04 0.709D-02 0.238D-02 0.474D-03-0.237D-01-0.947D-01 Coeff: -0.252D+00 0.323D+00 0.104D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=5.37D-05 DE=-3.25D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48066311850 Delta-E= -0.000000006914 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48066311850 IErMin=10 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-04 0.875D-03-0.450D-03 0.144D-02 0.187D-01 0.835D-02 Coeff-Com: -0.116D+00-0.181D+00 0.541D+00 0.727D+00 Coeff: -0.290D-04 0.875D-03-0.450D-03 0.144D-02 0.187D-01 0.835D-02 Coeff: -0.116D+00-0.181D+00 0.541D+00 0.727D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.33D-07 MaxDP=1.84D-05 DE=-6.91D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48066311927 Delta-E= -0.000000000768 Rises=F Damp=F DIIS: error= 7.23D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48066311927 IErMin=11 ErrMin= 7.23D-07 ErrMax= 7.23D-07 EMaxC= 1.00D-01 BMatC= 6.08D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-06-0.889D-03-0.487D-03 0.440D-03 0.945D-02 0.211D-01 Coeff-Com: 0.758D-02-0.128D+00-0.173D-02 0.296D+00 0.796D+00 Coeff: 0.368D-06-0.889D-03-0.487D-03 0.440D-03 0.945D-02 0.211D-01 Coeff: 0.758D-02-0.128D+00-0.173D-02 0.296D+00 0.796D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=4.71D-06 DE=-7.68D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48066311937 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.48066311937 IErMin=12 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 6.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-05-0.383D-03-0.824D-04-0.473D-04 0.273D-03 0.514D-02 Coeff-Com: 0.163D-01-0.147D-01-0.697D-01 0.319D-02 0.267D+00 0.793D+00 Coeff: 0.366D-05-0.383D-03-0.824D-04-0.473D-04 0.273D-03 0.514D-02 Coeff: 0.163D-01-0.147D-01-0.697D-01 0.319D-02 0.267D+00 0.793D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.10D-08 MaxDP=8.00D-07 DE=-1.01D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48066311938 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.48066311938 IErMin=13 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 7.50D-13 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-06 0.208D-03 0.694D-04-0.126D-04-0.200D-02-0.419D-02 Coeff-Com: -0.962D-03 0.235D-01 0.297D-02-0.628D-01-0.131D+00-0.415D-02 Coeff-Com: 0.118D+01 Coeff: -0.327D-06 0.208D-03 0.694D-04-0.126D-04-0.200D-02-0.419D-02 Coeff: -0.962D-03 0.235D-01 0.297D-02-0.628D-01-0.131D+00-0.415D-02 Coeff: 0.118D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=5.64D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.48066311939 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.48066311939 IErMin=14 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 9.92D-14 BMatP= 7.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-06 0.257D-04 0.538D-05 0.164D-04 0.134D-03-0.153D-03 Coeff-Com: -0.205D-02-0.128D-02 0.965D-02 0.899D-02-0.178D-01-0.116D+00 Coeff-Com: -0.159D+00 0.128D+01 Coeff: -0.381D-06 0.257D-04 0.538D-05 0.164D-04 0.134D-03-0.153D-03 Coeff: -0.205D-02-0.128D-02 0.965D-02 0.899D-02-0.178D-01-0.116D+00 Coeff: -0.159D+00 0.128D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.95D-07 DE=-1.86D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.48066311937 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 2.37D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2953.48066311939 IErMin=15 ErrMin= 2.37D-08 ErrMax= 2.37D-08 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 9.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-06-0.502D-04-0.143D-04-0.785D-05 0.437D-03 0.931D-03 Coeff-Com: 0.481D-03-0.507D-02-0.219D-02 0.140D-01 0.295D-01 0.165D-01 Coeff-Com: -0.238D+00-0.109D+00 0.129D+01 Coeff: 0.107D-06-0.502D-04-0.143D-04-0.785D-05 0.437D-03 0.931D-03 Coeff: 0.481D-03-0.507D-02-0.219D-02 0.140D-01 0.295D-01 0.165D-01 Coeff: -0.238D+00-0.109D+00 0.129D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.59D-07 DE= 2.36D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.48066311937 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -2953.48066311939 IErMin=16 ErrMin= 1.13D-08 ErrMax= 1.13D-08 EMaxC= 1.00D-01 BMatC= 3.96D-15 BMatP= 1.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.89D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.673D-07-0.941D-05-0.102D-04 0.138D-04 0.913D-04 0.442D-03 Coeff-Com: -0.278D-04-0.248D-02-0.387D-03 0.850D-02 0.298D-01-0.119D-01 Coeff-Com: -0.344D+00 0.390D+00 0.930D+00 Coeff: 0.673D-07-0.941D-05-0.102D-04 0.138D-04 0.913D-04 0.442D-03 Coeff: -0.278D-04-0.248D-02-0.387D-03 0.850D-02 0.298D-01-0.119D-01 Coeff: -0.344D+00 0.390D+00 0.930D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.48D-09 MaxDP=1.24D-07 DE= 2.73D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48066312 A.U. after 16 cycles Convg = 0.6479D-08 -V/T = 2.0039 KE= 2.942014502503D+03 PE=-8.492723375337D+03 EE= 1.873464539208D+03 Leave Link 502 at Sat Feb 6 19:37:46 2010, MaxMem= 33554432 cpu: 22.7 (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 19:37:46 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:37:46 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 19:37:51 2010, MaxMem= 33554432 cpu: 5.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.08241436D-01-1.89321027D+00 8.47842440D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003104282 0.000425312 0.001279507 2 17 -0.001093353 0.009240832 -0.007730091 3 17 0.001422856 -0.001011253 0.002363326 4 17 -0.002474103 -0.001053304 0.002285504 5 6 0.000750561 0.000622265 0.002071554 6 1 -0.000506487 -0.000116494 -0.000771689 7 1 0.000081956 -0.000148704 -0.000186863 8 6 -0.001332371 -0.010555826 0.001949404 9 1 -0.000681824 0.001155182 -0.000769088 10 1 0.000728483 0.001441991 -0.000491564 ------------------------------------------------------------------- Cartesian Forces: Max 0.010555826 RMS 0.003200513 Leave Link 716 at Sat Feb 6 19:37:51 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012060314 RMS 0.002390668 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 = .23907D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 17 21 Use linear search instead of GDIIS. Linear search step of 1.480 exceeds DXMaxT= 0.321 scaled by 0.433 Quartic linear search produced a step of -0.14207. Iteration 1 RMS(Cart)= 0.04946663 RMS(Int)= 0.06129948 Iteration 2 RMS(Cart)= 0.02730392 RMS(Int)= 0.03995094 Iteration 3 RMS(Cart)= 0.01547914 RMS(Int)= 0.03611065 Iteration 4 RMS(Cart)= 0.00504767 RMS(Int)= 0.03601770 Iteration 5 RMS(Cart)= 0.00054534 RMS(Int)= 0.03601529 Iteration 6 RMS(Cart)= 0.00012895 RMS(Int)= 0.03601522 Iteration 7 RMS(Cart)= 0.00001709 RMS(Int)= 0.03601522 Iteration 8 RMS(Cart)= 0.00000357 RMS(Int)= 0.03601522 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.03601522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55189 -0.01206 -0.02754 0.00000 -0.02754 4.52435 R2 4.27607 -0.00199 0.00634 0.00000 0.00634 4.28241 R3 4.29524 -0.00300 0.00145 0.00000 0.00145 4.29669 R4 3.58194 -0.00055 0.00334 0.00000 -0.00222 3.57972 R5 3.73024 -0.00680 -0.00375 0.00000 -0.01137 3.71887 R6 2.04918 0.00001 0.00031 0.00000 0.00031 2.04949 R7 2.04984 -0.00004 0.00077 0.00000 0.00077 2.05061 R8 2.67557 0.00032 0.00246 0.00000 0.02035 2.69592 R9 2.04142 0.00006 0.00080 0.00000 0.00080 2.04223 R10 2.04263 0.00000 0.00068 0.00000 0.00068 2.04331 A1 1.73077 -0.00217 -0.01691 0.00000 -0.10206 1.62871 A2 1.69789 -0.00179 -0.01355 0.00000 0.04171 1.73960 A3 1.91079 0.00006 0.06815 0.00000 0.11134 2.02213 A4 2.65842 0.00105 0.06821 0.00000 0.10496 2.76338 A5 1.77349 0.00015 -0.01825 0.00000 -0.04905 1.72444 A6 1.57315 0.00103 -0.00625 0.00000 -0.07265 1.50050 A7 1.77048 0.00064 -0.01770 0.00000 0.00851 1.77898 A8 1.55873 0.00158 -0.00283 0.00000 0.05100 1.60974 A9 1.91668 0.00056 0.00312 0.00000 0.00720 1.92389 A10 1.91028 0.00075 0.00345 0.00000 0.00268 1.91296 A11 2.01664 -0.00003 0.00101 0.00000 0.00026 2.01691 A12 2.09959 -0.00007 -0.00196 0.00000 -0.06580 2.03379 A13 2.08745 0.00062 -0.00140 0.00000 0.06416 2.15161 A14 1.93049 0.00015 0.00143 0.00000 -0.00803 1.92247 A15 1.92758 0.00027 0.00342 0.00000 0.01417 1.94175 A16 2.07413 -0.00004 0.00036 0.00000 0.00306 2.07719 A17 2.07639 0.00023 0.00098 0.00000 -0.00092 2.07547 A18 2.06892 -0.00084 -0.00373 0.00000 -0.00408 2.06484 D1 -1.13771 -0.00036 0.00053 0.00000 0.08407 -1.05365 D2 1.09342 0.00056 0.00698 0.00000 0.09169 1.18511 D3 0.68080 -0.00267 -0.01472 0.00000 -0.02304 0.65776 D4 2.91193 -0.00175 -0.00828 0.00000 -0.01541 2.89652 D5 -2.91882 0.00133 0.01229 0.00000 -0.00320 -2.92202 D6 -0.68769 0.00224 0.01874 0.00000 0.00442 -0.68327 D7 1.92023 0.00109 0.44619 0.00000 0.38616 2.30639 D8 -2.03767 0.00030 0.44529 0.00000 0.38583 -1.65184 D9 -2.43743 -0.00099 -0.02010 0.00000 0.01134 -2.42609 D10 -0.11214 -0.00178 -0.02100 0.00000 0.01101 -0.10113 D11 0.09690 0.00143 0.02390 0.00000 0.05229 0.14919 D12 2.42219 0.00064 0.02300 0.00000 0.05197 2.47415 D13 2.72832 -0.00028 -0.00517 0.00000 -0.00855 2.71977 D14 -0.03213 0.00178 0.00214 0.00000 -0.00214 -0.03427 D15 0.02292 -0.00162 0.00032 0.00000 -0.00403 0.01890 D16 -2.73753 0.00044 0.00763 0.00000 0.00238 -2.73515 Item Value Threshold Converged? Maximum Force 0.012060 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.260299 0.001800 NO RMS Displacement 0.093390 0.001200 NO Predicted change in Energy=-5.047147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:52 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.956543 0.415061 -0.178471 2 17 0 -1.098442 -1.593458 1.116842 3 17 0 -3.140764 0.339363 -0.777557 4 17 0 1.217762 0.295003 -0.832492 5 6 0 -0.981195 2.034876 0.803355 6 1 0 -1.904566 2.118324 1.366077 7 1 0 -0.069097 2.122162 1.384718 8 6 0 -1.053990 2.337247 -0.588952 9 1 0 -0.158269 2.653763 -1.104136 10 1 0 -2.011578 2.598399 -1.017871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.394185 0.000000 3 Cl 2.266154 3.390520 0.000000 4 Cl 2.273710 3.568051 4.359097 0.000000 5 C 1.894305 3.643739 3.168247 3.246316 0.000000 6 H 2.487062 3.806478 3.047630 4.231682 1.084543 7 H 2.478974 3.864859 4.157997 3.148100 1.085138 8 C 1.967940 4.285108 2.895123 3.064461 1.426621 9 H 2.550663 4.884215 3.789245 2.744267 2.167660 10 H 2.566058 4.791919 2.536939 3.970973 2.167052 6 7 8 9 10 6 H 0.000000 7 H 1.835568 0.000000 8 C 2.143256 2.216224 0.000000 9 H 3.072165 2.546555 1.080700 0.000000 10 H 2.434159 3.126095 1.081271 1.856141 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.048348 -0.099843 -0.016982 2 17 0 0.326296 2.232167 0.374795 3 17 0 2.091429 -0.469351 -0.665266 4 17 0 -2.246084 -0.041518 -0.596909 5 6 0 -0.079009 -1.201965 1.523401 6 1 0 0.870628 -1.145138 2.044163 7 1 0 -0.954913 -0.969271 2.120200 8 6 0 -0.120337 -2.029582 0.362113 9 1 0 -1.068884 -2.436700 0.042075 10 1 0 0.785103 -2.526075 0.041457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5106825 1.2397307 0.8412278 Leave Link 202 at Sat Feb 6 19:37:52 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 725.3870892589 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 19:37:52 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 632 NPtTot= 83366 NUsed= 87933 NTot= 87965 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:52 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:37:52 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76268850365 Leave Link 401 at Sat Feb 6 19:37:54 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. Integral symmetry usage will be decided dynamically. 87830 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017674. IEnd= 133759 IEndB= 133759 NGot= 33554432 MDV= 23475871 LenX= 23475871 LenY= 23466594 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.44000158186 DIIS: error= 1.61D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.44000158186 IErMin= 1 ErrMin= 1.61D-02 ErrMax= 1.61D-02 EMaxC= 1.00D-01 BMatC= 4.19D-02 BMatP= 4.19D-02 IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.55D-02 MaxDP=1.44D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2952.04508181371 Delta-E= 1.394919768140 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.88D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2953.44000158186 IErMin= 1 ErrMin= 1.61D-02 ErrMax= 1.88D-01 EMaxC= 1.00D+00 BMatC= 2.34D+00 BMatP= 4.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D+00 0.203D-01 Coeff: 0.980D+00 0.203D-01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.37D-03 MaxDP=3.72D-02 DE= 1.39D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.46042082876 Delta-E= -1.415339015045 Rises=F Damp=F DIIS: error= 2.03D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2953.46042082876 IErMin= 1 ErrMin= 1.61D-02 ErrMax= 2.03D-02 EMaxC= 1.00D+00 BMatC= 2.84D-02 BMatP= 4.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-01 0.848D-01 0.836D+00 Coeff: 0.790D-01 0.848D-01 0.836D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.00D-03 MaxDP=2.34D-02 DE=-1.42D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47564373461 Delta-E= -0.015222905853 Rises=F Damp=F DIIS: error= 7.45D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47564373461 IErMin= 4 ErrMin= 7.45D-03 ErrMax= 7.45D-03 EMaxC= 1.00D+00 BMatC= 4.20D-03 BMatP= 2.84D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02 0.171D-01 0.362D+00 0.623D+00 Coeff: -0.237D-02 0.171D-01 0.362D+00 0.623D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.17D-04 MaxDP=1.15D-02 DE=-1.52D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.47827820952 Delta-E= -0.002634474904 Rises=F Damp=F DIIS: error= 2.42D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.47827820952 IErMin= 5 ErrMin= 2.42D-03 ErrMax= 2.42D-03 EMaxC= 1.00D+00 BMatC= 5.04D-04 BMatP= 4.20D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-02-0.288D-02 0.953D-01 0.357D+00 0.556D+00 Coeff: -0.498D-02-0.288D-02 0.953D-01 0.357D+00 0.556D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.62D-04 MaxDP=6.91D-03 DE=-2.63D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.47901573440 Delta-E= -0.000737524884 Rises=F Damp=F DIIS: error= 9.12D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.47901573440 IErMin= 6 ErrMin= 9.12D-04 ErrMax= 9.12D-04 EMaxC= 1.00D+00 BMatC= 2.21D-05 BMatP= 5.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-03-0.124D-03-0.811D-02-0.803D-01-0.617D-01 0.115D+01 Coeff: -0.783D-03-0.124D-03-0.811D-02-0.803D-01-0.617D-01 0.115D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.77D-04 MaxDP=5.21D-03 DE=-7.38D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.47919162038 Delta-E= -0.000175885979 Rises=F Damp=F DIIS: error= 6.16D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.47919162038 IErMin= 7 ErrMin= 6.16D-04 ErrMax= 6.16D-04 EMaxC= 1.00D+00 BMatC= 1.09D-05 BMatP= 2.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02 0.110D-02-0.455D-01-0.188D+00-0.264D+00 0.713D+00 Coeff-Com: 0.782D+00 Coeff: 0.131D-02 0.110D-02-0.455D-01-0.188D+00-0.264D+00 0.713D+00 Coeff: 0.782D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=4.36D-03 DE=-1.76D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.47928490021 Delta-E= -0.000093279832 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.47928490021 IErMin= 8 ErrMin= 3.55D-04 ErrMax= 3.55D-04 EMaxC= 1.00D+00 BMatC= 3.69D-06 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03 0.272D-03-0.605D-02 0.281D-01 0.391D-02-0.389D+00 Coeff-Com: 0.418D-01 0.132D+01 Coeff: 0.415D-03 0.272D-03-0.605D-02 0.281D-01 0.391D-02-0.389D+00 Coeff: 0.418D-01 0.132D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=3.77D-03 DE=-9.33D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.47932093447 Delta-E= -0.000036034258 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.47932093447 IErMin= 9 ErrMin= 8.99D-05 ErrMax= 8.99D-05 EMaxC= 1.00D+00 BMatC= 6.82D-07 BMatP= 3.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-04-0.325D-04 0.729D-02 0.559D-01 0.591D-01-0.377D+00 Coeff-Com: -0.135D+00 0.720D+00 0.669D+00 Coeff: -0.839D-04-0.325D-04 0.729D-02 0.559D-01 0.591D-01-0.377D+00 Coeff: -0.135D+00 0.720D+00 0.669D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.25D-05 MaxDP=1.13D-03 DE=-3.60D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.47932488592 Delta-E= -0.000003951447 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.47932488592 IErMin=10 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D+00 BMatC= 7.87D-08 BMatP= 6.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03-0.581D-04 0.452D-02 0.174D-01 0.243D-01-0.788D-01 Coeff-Com: -0.518D-01 0.229D-01 0.242D+00 0.819D+00 Coeff: -0.137D-03-0.581D-04 0.452D-02 0.174D-01 0.243D-01-0.788D-01 Coeff: -0.518D-01 0.229D-01 0.242D+00 0.819D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=3.06D-04 DE=-3.95D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.47932528460 Delta-E= -0.000000398685 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.47932528460 IErMin=11 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D+00 BMatC= 1.95D-08 BMatP= 7.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-04-0.285D-04 0.576D-03-0.338D-02-0.111D-02 0.412D-01 Coeff-Com: 0.430D-02-0.147D+00-0.193D-01 0.414D+00 0.711D+00 Coeff: -0.361D-04-0.285D-04 0.576D-03-0.338D-02-0.111D-02 0.412D-01 Coeff: 0.430D-02-0.147D+00-0.193D-01 0.414D+00 0.711D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.20D-06 MaxDP=1.08D-04 DE=-3.99D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.47932534286 Delta-E= -0.000000058261 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.47932534286 IErMin=12 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D+00 BMatC= 1.42D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-05-0.442D-05-0.192D-03-0.244D-02-0.288D-02 0.175D-01 Coeff-Com: 0.475D-02-0.358D-01-0.254D-01 0.216D-01 0.152D+00 0.871D+00 Coeff: -0.338D-05-0.442D-05-0.192D-03-0.244D-02-0.288D-02 0.175D-01 Coeff: 0.475D-02-0.358D-01-0.254D-01 0.216D-01 0.152D+00 0.871D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.65D-05 DE=-5.83D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.47932534634 Delta-E= -0.000000003481 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.47932534634 IErMin=12 ErrMin= 3.03D-06 ErrMax= 3.19D-06 EMaxC= 1.00D+00 BMatC= 1.07D-09 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-05 0.118D-05-0.158D-03-0.968D-03-0.159D-02 0.345D-02 Coeff-Com: 0.203D-02 0.289D-02-0.104D-01-0.480D-01-0.293D-01 0.498D+00 Coeff-Com: 0.584D+00 Coeff: 0.408D-05 0.118D-05-0.158D-03-0.968D-03-0.159D-02 0.345D-02 Coeff: 0.203D-02 0.289D-02-0.104D-01-0.480D-01-0.293D-01 0.498D+00 Coeff: 0.584D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.15D-07 MaxDP=8.33D-06 DE=-3.48D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.47932534770 Delta-E= -0.000000001353 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.47932534770 IErMin=14 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D+00 BMatC= 1.22D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-06 0.194D-06 0.581D-04 0.365D-03 0.522D-03-0.327D-02 Coeff-Com: -0.504D-03 0.711D-02 0.374D-02-0.370D-02-0.350D-01-0.155D+00 Coeff-Com: -0.195D-01 0.120D+01 Coeff: 0.684D-06 0.194D-06 0.581D-04 0.365D-03 0.522D-03-0.327D-02 Coeff: -0.504D-03 0.711D-02 0.374D-02-0.370D-02-0.350D-01-0.155D+00 Coeff: -0.195D-01 0.120D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=8.09D-06 DE=-1.35D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.47932534813 Delta-E= -0.000000000433 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.47932534813 IErMin=15 ErrMin= 5.98D-07 ErrMax= 5.98D-07 EMaxC= 1.00D+00 BMatC= 9.03D-12 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-06-0.374D-07 0.141D-04 0.104D-03 0.142D-03 0.180D-03 Coeff-Com: -0.284D-03-0.218D-02 0.545D-03 0.950D-02 0.119D-01-0.435D-01 Coeff-Com: -0.119D+00-0.202D+00 0.134D+01 Coeff: -0.900D-06-0.374D-07 0.141D-04 0.104D-03 0.142D-03 0.180D-03 Coeff: -0.284D-03-0.218D-02 0.545D-03 0.950D-02 0.119D-01-0.435D-01 Coeff: -0.119D+00-0.202D+00 0.134D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=5.96D-06 DE=-4.33D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.47932534826 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.47932534826 IErMin=16 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D+00 BMatC= 4.62D-12 BMatP= 9.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-07-0.372D-09-0.106D-04-0.172D-04-0.282D-04 0.586D-04 Coeff-Com: 0.103D-03-0.339D-04 0.212D-03-0.238D-02 0.227D-03 0.118D-01 Coeff-Com: 0.325D-01-0.523D-02-0.485D+00 0.145D+01 Coeff: 0.760D-07-0.372D-09-0.106D-04-0.172D-04-0.282D-04 0.586D-04 Coeff: 0.103D-03-0.339D-04 0.212D-03-0.238D-02 0.227D-03 0.118D-01 Coeff: 0.325D-01-0.523D-02-0.485D+00 0.145D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=3.06D-06 DE=-1.30D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.47932534829 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2953.47932534829 IErMin=17 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D+00 BMatC= 8.68D-13 BMatP= 4.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-06-0.384D-07 0.322D-05-0.175D-04-0.174D-04-0.163D-03 Coeff-Com: 0.353D-04 0.804D-03 0.792D-04-0.195D-02-0.445D-02 0.593D-02 Coeff-Com: 0.242D-01 0.815D-01-0.407D+00-0.100D+00 0.140D+01 Coeff: 0.181D-06-0.384D-07 0.322D-05-0.175D-04-0.174D-04-0.163D-03 Coeff: 0.353D-04 0.804D-03 0.792D-04-0.195D-02-0.445D-02 0.593D-02 Coeff: 0.242D-01 0.815D-01-0.407D+00-0.100D+00 0.140D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=2.13D-06 DE=-3.32D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -2953.47932534830 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2953.47932534830 IErMin=18 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D+00 BMatC= 2.12D-14 BMatP= 8.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-07 0.711D-08 0.351D-06-0.532D-06-0.113D-05 0.579D-05 Coeff-Com: 0.201D-05-0.566D-05-0.870D-04-0.974D-04 0.158D-03 0.752D-03 Coeff-Com: -0.306D-03-0.165D-02 0.430D-01-0.885D-01-0.147D+00 0.119D+01 Coeff: 0.117D-07 0.711D-08 0.351D-06-0.532D-06-0.113D-05 0.579D-05 Coeff: 0.201D-05-0.566D-05-0.870D-04-0.974D-04 0.158D-03 0.752D-03 Coeff: -0.306D-03-0.165D-02 0.430D-01-0.885D-01-0.147D+00 0.119D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=3.27D-07 DE=-9.55D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -2953.47932534831 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.83D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2953.47932534831 IErMin=19 ErrMin= 3.83D-09 ErrMax= 3.83D-09 EMaxC= 1.00D+00 BMatC= 1.24D-15 BMatP= 2.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.68D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.68D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.68D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.73D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.955D-06 0.573D-05 0.458D-06-0.239D-04-0.129D-04 0.707D-04 Coeff-Com: 0.895D-04 0.523D-04-0.443D-03 0.511D-04 0.512D-02-0.252D-02 Coeff-Com: -0.240D-01 0.708D-02 0.101D+01 Coeff: 0.955D-06 0.573D-05 0.458D-06-0.239D-04-0.129D-04 0.707D-04 Coeff: 0.895D-04 0.523D-04-0.443D-03 0.511D-04 0.512D-02-0.252D-02 Coeff: -0.240D-01 0.708D-02 0.101D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.89D-09 MaxDP=2.08D-08 DE=-8.19D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.47932535 A.U. after 19 cycles Convg = 0.1892D-08 -V/T = 2.0039 KE= 2.942013357663D+03 PE=-8.496028031395D+03 EE= 1.875148259125D+03 Leave Link 502 at Sat Feb 6 19:38:19 2010, MaxMem= 33554432 cpu: 24.8 (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 19:38:19 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 19:38:19 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 19:38:24 2010, MaxMem= 33554432 cpu: 5.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.61276219D-01-1.95012543D+00 7.52532189D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.008251142 -0.001954815 -0.000925296 2 17 0.003683317 0.008739819 -0.005157422 3 17 -0.001116003 -0.003876246 0.000869558 4 17 -0.004166742 0.001117464 0.003128432 5 6 -0.006765926 0.001349649 -0.004886417 6 1 0.000698499 -0.002119088 0.002727106 7 1 0.001086044 0.002303918 -0.004245530 8 6 0.011845765 -0.008016236 0.008447417 9 1 0.000605200 0.001475883 -0.000852328 10 1 0.002380986 0.000979651 0.000894481 ------------------------------------------------------------------- Cartesian Forces: Max 0.011845765 RMS 0.004581770 Leave Link 716 at Sat Feb 6 19:38:24 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010340231 RMS 0.003269025 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 = .32690D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 22 21 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.78851. Iteration 1 RMS(Cart)= 0.05486228 RMS(Int)= 0.02745674 Iteration 2 RMS(Cart)= 0.02276161 RMS(Int)= 0.00138204 Iteration 3 RMS(Cart)= 0.00069360 RMS(Int)= 0.00122463 Iteration 4 RMS(Cart)= 0.00000417 RMS(Int)= 0.00122462 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52435 -0.01034 0.02171 0.00000 0.02171 4.54607 R2 4.28241 0.00098 -0.00500 0.00000 -0.00500 4.27741 R3 4.29669 -0.00494 -0.00114 0.00000 -0.00114 4.29555 R4 3.57972 -0.00075 0.00175 0.00000 0.00189 3.58161 R5 3.71887 -0.00431 0.00897 0.00000 0.00914 3.72801 R6 2.04949 0.00065 -0.00025 0.00000 -0.00025 2.04924 R7 2.05061 -0.00117 -0.00061 0.00000 -0.00061 2.05001 R8 2.69592 -0.00659 -0.01605 0.00000 -0.01648 2.67944 R9 2.04223 0.00134 -0.00063 0.00000 -0.00063 2.04159 R10 2.04331 -0.00223 -0.00053 0.00000 -0.00053 2.04277 A1 1.62871 -0.00526 0.08048 0.00000 0.07785 1.70656 A2 1.73960 0.00026 -0.03289 0.00000 -0.02980 1.70980 A3 2.02213 0.00222 -0.08779 0.00000 -0.08926 1.93287 A4 2.76338 0.00158 -0.08276 0.00000 -0.08097 2.68240 A5 1.72444 0.00355 0.03867 0.00000 0.03769 1.76213 A6 1.50050 0.00757 0.05729 0.00000 0.05537 1.55586 A7 1.77898 -0.00203 -0.00671 0.00000 -0.00556 1.77342 A8 1.60974 -0.00326 -0.04022 0.00000 -0.03810 1.57163 A9 1.92389 0.00022 -0.00568 0.00000 -0.00555 1.91834 A10 1.91296 -0.00016 -0.00211 0.00000 -0.00225 1.91071 A11 2.01691 0.00044 -0.00021 0.00000 -0.00021 2.01670 A12 2.03379 0.00483 0.05188 0.00000 0.04985 2.08363 A13 2.15161 -0.00524 -0.05059 0.00000 -0.04863 2.10298 A14 1.92247 0.00095 0.00633 0.00000 0.00603 1.92850 A15 1.94175 -0.00059 -0.01118 0.00000 -0.01092 1.93083 A16 2.07719 0.00255 -0.00242 0.00000 -0.00225 2.07494 A17 2.07547 -0.00281 0.00072 0.00000 0.00055 2.07601 A18 2.06484 -0.00047 0.00322 0.00000 0.00323 2.06806 D1 -1.05365 0.00187 -0.06629 0.00000 -0.06405 -1.11769 D2 1.18511 0.00248 -0.07230 0.00000 -0.07008 1.11503 D3 0.65776 -0.00178 0.01817 0.00000 0.01796 0.67573 D4 2.89652 -0.00117 0.01215 0.00000 0.01193 2.90845 D5 -2.92202 0.00190 0.00253 0.00000 0.00241 -2.91961 D6 -0.68327 0.00251 -0.00349 0.00000 -0.00362 -0.68689 D7 2.30639 -0.00437 -0.30449 0.00000 -0.30676 1.99963 D8 -1.65184 -0.00470 -0.30424 0.00000 -0.30652 -1.95836 D9 -2.42609 0.00023 -0.00894 0.00000 -0.00788 -2.43397 D10 -0.10113 -0.00010 -0.00868 0.00000 -0.00764 -0.10877 D11 0.14919 0.00200 -0.04123 0.00000 -0.04009 0.10910 D12 2.47415 0.00167 -0.04098 0.00000 -0.03985 2.43430 D13 2.71977 -0.00003 0.00674 0.00000 0.00662 2.72639 D14 -0.03427 0.00215 0.00169 0.00000 0.00159 -0.03268 D15 0.01890 -0.00038 0.00317 0.00000 0.00306 0.02196 D16 -2.73515 0.00179 -0.00188 0.00000 -0.00196 -2.73711 Item Value Threshold Converged? Maximum Force 0.010340 0.000450 NO RMS Force 0.003269 0.000300 NO Maximum Displacement 0.211543 0.001800 NO RMS Displacement 0.072847 0.001200 NO Predicted change in Energy=-2.318606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:24 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 -1.011693 0.410468 -0.213639 2 17 0 -1.004570 -1.514793 1.228786 3 17 0 -3.182023 0.309637 -0.848443 4 17 0 1.152549 0.298147 -0.899530 5 6 0 -1.007281 2.010486 0.802286 6 1 0 -1.921299 2.082849 1.381323 7 1 0 -0.086279 2.074711 1.371897 8 6 0 -1.027053 2.349949 -0.574236 9 1 0 -0.105900 2.653509 -1.050173 10 1 0 -1.963133 2.645777 -1.026758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.405675 0.000000 3 Cl 2.263509 3.519194 0.000000 4 Cl 2.273105 3.531239 4.334888 0.000000 5 C 1.895306 3.550987 3.216722 3.239313 0.000000 6 H 2.483575 3.715735 3.115375 4.223268 1.084412 7 H 2.477907 3.707868 4.198694 3.138511 1.084816 8 C 1.972778 4.264696 2.980261 3.011042 1.417900 9 H 2.559587 4.834875 3.872592 2.674718 2.158141 10 H 2.561837 4.828734 2.641030 3.903207 2.159317 6 7 8 9 10 6 H 0.000000 7 H 1.835063 0.000000 8 C 2.166848 2.179047 0.000000 9 H 3.087637 2.490345 1.080365 0.000000 10 H 2.473356 3.098749 1.080988 1.857396 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.001097 -0.104555 -0.035503 2 17 0 -0.007871 2.266624 0.370372 3 17 0 2.160414 -0.299124 -0.678532 4 17 0 -2.174390 -0.322550 -0.665013 5 6 0 0.020991 -1.065229 1.598144 6 1 0 0.942554 -0.863389 2.132870 7 1 0 -0.892446 -0.864828 2.147959 8 6 0 0.027126 -1.995025 0.527685 9 1 0 -0.896984 -2.484424 0.256212 10 1 0 0.960254 -2.462428 0.246008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4796805 1.2284653 0.8505833 Leave Link 202 at Sat Feb 6 19:38:24 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 724.0375349093 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 19:38:25 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 632 NPtTot= 83366 NUsed= 87933 NTot= 87965 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:25 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 19:38:25 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76525417280 Leave Link 401 at Sat Feb 6 19:38:26 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87830 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017674. IEnd= 133759 IEndB= 133759 NGot= 33554432 MDV= 23475871 LenX= 23475871 LenY= 23466594 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.45806661287 DIIS: error= 1.18D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.45806661287 IErMin= 1 ErrMin= 1.18D-02 ErrMax= 1.18D-02 EMaxC= 1.00D-01 BMatC= 2.31D-02 BMatP= 2.31D-02 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.47D-02 MaxDP=1.69D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2952.05078656982 Delta-E= 1.407280043047 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.92D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2953.45806661287 IErMin= 1 ErrMin= 1.18D-02 ErrMax= 1.92D-01 EMaxC= 1.00D+00 BMatC= 2.33D+00 BMatP= 2.31D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D+00 0.774D-02 Coeff: 0.992D+00 0.774D-02 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=3.29D-03 MaxDP=2.84D-02 DE= 1.41D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.47391038761 Delta-E= -1.423123817784 Rises=F Damp=F DIIS: error= 1.22D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2953.47391038761 IErMin= 1 ErrMin= 1.18D-02 ErrMax= 1.22D-02 EMaxC= 1.00D+00 BMatC= 9.72D-03 BMatP= 2.31D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-01 0.527D-01 0.897D+00 Coeff: 0.498D-01 0.527D-01 0.897D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=1.58D-02 DE=-1.42D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47927232104 Delta-E= -0.005361933429 Rises=F Damp=F DIIS: error= 4.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.47927232104 IErMin= 4 ErrMin= 4.97D-03 ErrMax= 4.97D-03 EMaxC= 1.00D+00 BMatC= 1.66D-03 BMatP= 9.72D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-02 0.108D-01 0.384D+00 0.613D+00 Coeff: -0.732D-02 0.108D-01 0.384D+00 0.613D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.55D-04 MaxDP=6.47D-03 DE=-5.36D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48034897374 Delta-E= -0.001076652699 Rises=F Damp=F DIIS: error= 1.93D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48034897374 IErMin= 5 ErrMin= 1.93D-03 ErrMax= 1.93D-03 EMaxC= 1.00D+00 BMatC= 1.80D-04 BMatP= 1.66D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-02-0.195D-02 0.990D-01 0.336D+00 0.572D+00 Coeff: -0.534D-02-0.195D-02 0.990D-01 0.336D+00 0.572D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=3.96D-03 DE=-1.08D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48063828629 Delta-E= -0.000289312555 Rises=F Damp=F DIIS: error= 7.52D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48063828629 IErMin= 6 ErrMin= 7.52D-04 ErrMax= 7.52D-04 EMaxC= 1.00D+00 BMatC= 1.46D-05 BMatP= 1.80D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-03-0.446D-03-0.244D-02-0.678D-01-0.320D-01 0.110D+01 Coeff: -0.864D-03-0.446D-03-0.244D-02-0.678D-01-0.320D-01 0.110D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=3.94D-03 DE=-2.89D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48073764662 Delta-E= -0.000099360325 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48073764662 IErMin= 7 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D+00 BMatC= 6.47D-06 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02 0.585D-03-0.509D-01-0.173D+00-0.251D+00 0.619D+00 Coeff-Com: 0.854D+00 Coeff: 0.148D-02 0.585D-03-0.509D-01-0.173D+00-0.251D+00 0.619D+00 Coeff: 0.854D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=3.75D-03 DE=-9.94D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48079697619 Delta-E= -0.000059329569 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48079697619 IErMin= 8 ErrMin= 2.69D-04 ErrMax= 2.69D-04 EMaxC= 1.00D+00 BMatC= 1.65D-06 BMatP= 6.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02 0.445D-03-0.241D-01-0.536D-01-0.103D+00-0.483D-01 Coeff-Com: 0.297D+00 0.931D+00 Coeff: 0.102D-02 0.445D-03-0.241D-01-0.536D-01-0.103D+00-0.483D-01 Coeff: 0.297D+00 0.931D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=2.44D-03 DE=-5.93D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48081655807 Delta-E= -0.000019581880 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48081655807 IErMin= 9 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D+00 BMatC= 6.06D-07 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03-0.321D-04 0.141D-01 0.678D-01 0.828D-01-0.373D+00 Coeff-Com: -0.290D+00 0.561D+00 0.938D+00 Coeff: -0.273D-03-0.321D-04 0.141D-01 0.678D-01 0.828D-01-0.373D+00 Coeff: -0.290D+00 0.561D+00 0.938D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.31D-05 MaxDP=1.84D-03 DE=-1.96D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48082260481 Delta-E= -0.000006046741 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48082260481 IErMin=10 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D+00 BMatC= 3.31D-08 BMatP= 6.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03-0.242D-04 0.476D-02 0.179D-01 0.242D-01-0.831D-01 Coeff-Com: -0.784D-01 0.496D-01 0.229D+00 0.836D+00 Coeff: -0.120D-03-0.242D-04 0.476D-02 0.179D-01 0.242D-01-0.831D-01 Coeff: -0.784D-01 0.496D-01 0.229D+00 0.836D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.42D-04 DE=-6.05D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48082282359 Delta-E= -0.000000218778 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48082282359 IErMin=11 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D+00 BMatC= 2.03D-08 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04-0.103D-04-0.715D-03-0.617D-02-0.584D-02 0.486D-01 Coeff-Com: 0.291D-01-0.132D+00-0.118D+00 0.512D+00 0.674D+00 Coeff: -0.187D-04-0.103D-04-0.715D-03-0.617D-02-0.584D-02 0.486D-01 Coeff: 0.291D-01-0.132D+00-0.118D+00 0.512D+00 0.674D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.45D-06 MaxDP=1.16D-04 DE=-2.19D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48082288906 Delta-E= -0.000000065479 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.48082288906 IErMin=12 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D+00 BMatC= 1.09D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-04 0.372D-05-0.714D-03-0.238D-02-0.356D-02 0.124D-01 Coeff-Com: 0.103D-01-0.981D-02-0.277D-01-0.101D+00 0.339D-01 0.109D+01 Coeff: 0.145D-04 0.372D-05-0.714D-03-0.238D-02-0.356D-02 0.124D-01 Coeff: 0.103D-01-0.981D-02-0.277D-01-0.101D+00 0.339D-01 0.109D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=2.60D-05 DE=-6.55D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48082289643 Delta-E= -0.000000007363 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.48082289643 IErMin=13 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D+00 BMatC= 4.39D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04 0.282D-05-0.142D-03 0.150D-03-0.389D-03-0.366D-02 Coeff-Com: -0.103D-02 0.182D-01 0.126D-01-0.138D+00-0.900D-01 0.509D+00 Coeff-Com: 0.693D+00 Coeff: 0.103D-04 0.282D-05-0.142D-03 0.150D-03-0.389D-03-0.366D-02 Coeff: -0.103D-02 0.182D-01 0.126D-01-0.138D+00-0.900D-01 0.509D+00 Coeff: 0.693D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=1.24D-05 DE=-7.36D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.48082289813 Delta-E= -0.000000001698 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.48082289813 IErMin=14 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D+00 BMatC= 7.73D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-05-0.908D-07 0.178D-03 0.790D-03 0.108D-02-0.500D-02 Coeff-Com: -0.306D-02 0.703D-02 0.133D-01-0.896D-02-0.250D-01-0.175D+00 Coeff-Com: 0.201D+00 0.993D+00 Coeff: -0.196D-05-0.908D-07 0.178D-03 0.790D-03 0.108D-02-0.500D-02 Coeff: -0.306D-02 0.703D-02 0.133D-01-0.896D-02-0.250D-01-0.175D+00 Coeff: 0.201D+00 0.993D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.61D-07 MaxDP=1.18D-05 DE=-1.70D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.48082289892 Delta-E= -0.000000000791 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.48082289892 IErMin=15 ErrMin= 9.17D-07 ErrMax= 9.17D-07 EMaxC= 1.00D+00 BMatC= 1.69D-11 BMatP= 7.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-05-0.311D-06-0.941D-05-0.178D-03-0.142D-03 0.196D-02 Coeff-Com: 0.782D-03-0.523D-02-0.704D-02 0.339D-01 0.168D-01-0.487D-01 Coeff-Com: -0.246D+00-0.318D+00 0.157D+01 Coeff: -0.201D-05-0.311D-06-0.941D-05-0.178D-03-0.142D-03 0.196D-02 Coeff: 0.782D-03-0.523D-02-0.704D-02 0.339D-01 0.168D-01-0.487D-01 Coeff: -0.246D+00-0.318D+00 0.157D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=1.19D-05 DE=-7.91D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.48082289927 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.48082289927 IErMin=16 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D+00 BMatC= 4.45D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-06-0.352D-07-0.610D-04-0.196D-03-0.305D-03 0.131D-02 Coeff-Com: 0.797D-03-0.190D-02-0.304D-02 0.150D-02 0.583D-02 0.544D-01 Coeff-Com: -0.394D-01-0.252D+00-0.148D+00 0.138D+01 Coeff: 0.593D-06-0.352D-07-0.610D-04-0.196D-03-0.305D-03 0.131D-02 Coeff: 0.797D-03-0.190D-02-0.304D-02 0.150D-02 0.583D-02 0.544D-01 Coeff: -0.394D-01-0.252D+00-0.148D+00 0.138D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=6.32D-06 DE=-3.49D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.48082289933 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2953.48082289933 IErMin=17 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D+00 BMatC= 2.72D-12 BMatP= 4.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-06-0.730D-07 0.668D-05-0.292D-04-0.335D-04-0.318D-04 Coeff-Com: 0.966D-04 0.292D-03 0.450D-03-0.390D-02-0.995D-03 0.972D-02 Coeff-Com: 0.284D-01 0.442D-01-0.160D+00-0.146D+00 0.123D+01 Coeff: 0.219D-06-0.730D-07 0.668D-05-0.292D-04-0.335D-04-0.318D-04 Coeff: 0.966D-04 0.292D-03 0.450D-03-0.390D-02-0.995D-03 0.972D-02 Coeff: 0.284D-01 0.442D-01-0.160D+00-0.146D+00 0.123D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.06D-08 MaxDP=1.13D-06 DE=-6.09D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -2953.48082289933 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2953.48082289933 IErMin=18 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D+00 BMatC= 3.14D-14 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-07 0.682D-09 0.198D-05 0.716D-05 0.944D-05-0.310D-04 Coeff-Com: -0.215D-04-0.328D-05 0.157D-04 0.517D-03 0.116D-03-0.455D-02 Coeff-Com: -0.390D-02 0.455D-02 0.428D-01-0.743D-01-0.171D+00 0.121D+01 Coeff: -0.256D-07 0.682D-09 0.198D-05 0.716D-05 0.944D-05-0.310D-04 Coeff: -0.215D-04-0.328D-05 0.157D-04 0.517D-03 0.116D-03-0.455D-02 Coeff: -0.390D-02 0.455D-02 0.428D-01-0.743D-01-0.171D+00 0.121D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.04D-07 DE=-6.82D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -2953.48082289931 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 7.99D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -2953.48082289933 IErMin=19 ErrMin= 7.99D-09 ErrMax= 7.99D-09 EMaxC= 1.00D+00 BMatC= 3.75D-15 BMatP= 3.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.60D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.60D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.61D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.73D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.607D-06 0.285D-05 0.214D-05-0.283D-04-0.137D-04 0.217D-03 Coeff-Com: 0.101D-03-0.850D-03-0.157D-02-0.166D-02 0.108D-01-0.189D-02 Coeff-Com: -0.442D-01-0.252D-02 0.104D+01 Coeff: 0.607D-06 0.285D-05 0.214D-05-0.283D-04-0.137D-04 0.217D-03 Coeff: 0.101D-03-0.850D-03-0.157D-02-0.166D-02 0.108D-01-0.189D-02 Coeff: -0.442D-01-0.252D-02 0.104D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.20D-09 MaxDP=2.87D-08 DE= 2.32D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48082290 A.U. after 19 cycles Convg = 0.2197D-08 -V/T = 2.0039 KE= 2.942012850185D+03 PE=-8.493278805024D+03 EE= 1.873747597031D+03 Leave Link 502 at Sat Feb 6 19:38:53 2010, MaxMem= 33554432 cpu: 26.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:38:54 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 19:38:54 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:38:59 2010, MaxMem= 33554432 cpu: 5.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.61181027D-02-1.90987187D+00 8.28034615D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000300049 -0.000056597 0.000869363 2 17 0.000085578 0.009251823 -0.007280193 3 17 0.000973193 -0.001580402 0.002009636 4 17 -0.002951221 -0.000425241 0.002583378 5 6 -0.001069563 0.000791289 0.000679600 6 1 -0.000212719 -0.000621442 0.000045383 7 1 0.000352034 0.000429322 -0.001190544 8 6 0.001820471 -0.010299356 0.003260799 9 1 -0.000373397 0.001244929 -0.000806774 10 1 0.001075574 0.001265674 -0.000170649 ------------------------------------------------------------------- Cartesian Forces: Max 0.010299356 RMS 0.003120066 Leave Link 716 at Sat Feb 6 19:38:59 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 0.011767449 RMS 0.002364425 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 = .23644D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 22 21 23 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00729 0.01968 0.02468 0.03094 Eigenvalues --- 0.03133 0.04384 0.05438 0.06138 0.06729 Eigenvalues --- 0.08000 0.11222 0.11974 0.14376 0.15155 Eigenvalues --- 0.15651 0.17687 0.21521 0.25077 0.32033 Eigenvalues --- 0.46835 0.47401 0.48205 0.804431000.00000 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=-4.08896362D-03 EMin= 2.77765944D-03 Quartic linear search produced a step of 0.03532. Maximum step size ( 0.321) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.07240878 RMS(Int)= 0.00267859 Iteration 2 RMS(Cart)= 0.00264452 RMS(Int)= 0.00017811 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00017810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54607 -0.01177 -0.00021 -0.17998 -0.18018 4.36588 R2 4.27741 -0.00143 0.00005 -0.00996 -0.00991 4.26750 R3 4.29555 -0.00357 0.00001 -0.03851 -0.03850 4.25704 R4 3.58161 -0.00062 -0.00001 -0.01303 -0.01294 3.56867 R5 3.72801 -0.00637 -0.00008 -0.06708 -0.06730 3.66071 R6 2.04924 0.00016 0.00000 -0.00638 -0.00638 2.04286 R7 2.05001 -0.00030 0.00001 -0.01476 -0.01475 2.03526 R8 2.67944 -0.00123 0.00014 -0.05348 -0.05328 2.62617 R9 2.04159 0.00039 0.00001 -0.00411 -0.00410 2.03749 R10 2.04277 -0.00051 0.00001 -0.01244 -0.01243 2.03034 A1 1.70656 -0.00256 -0.00086 -0.05363 -0.05469 1.65187 A2 1.70980 -0.00117 0.00042 -0.02895 -0.02855 1.68125 A3 1.93287 -0.00009 0.00078 0.00932 0.01020 1.94306 A4 2.68240 0.00039 0.00085 0.00306 0.00377 2.68617 A5 1.76213 0.00087 -0.00040 -0.05664 -0.05717 1.70496 A6 1.55586 0.00253 -0.00061 0.01715 0.01678 1.57264 A7 1.77342 -0.00020 0.00010 -0.01907 -0.01890 1.75452 A8 1.57163 0.00024 0.00046 0.00735 0.00782 1.57945 A9 1.91834 0.00048 0.00006 -0.01636 -0.01630 1.90203 A10 1.91071 0.00055 0.00002 -0.00997 -0.01009 1.90062 A11 2.01670 0.00009 0.00000 0.03482 0.03483 2.05153 A12 2.08363 0.00120 -0.00056 -0.01048 -0.01133 2.07230 A13 2.10298 -0.00086 0.00055 -0.01181 -0.01135 2.09163 A14 1.92850 0.00034 -0.00007 0.00729 0.00735 1.93585 A15 1.93083 0.00003 0.00011 0.00305 0.00321 1.93404 A16 2.07494 0.00064 0.00003 -0.02339 -0.02380 2.05114 A17 2.07601 -0.00056 -0.00001 -0.01545 -0.01592 2.06009 A18 2.06806 -0.00075 -0.00003 0.02109 0.02046 2.08853 D1 -1.11769 0.00005 0.00071 -0.01899 -0.01830 -1.13600 D2 1.11503 0.00093 0.00076 0.00667 0.00727 1.12230 D3 0.67573 -0.00243 -0.00018 -0.10016 -0.10003 0.57570 D4 2.90845 -0.00156 -0.00012 -0.07451 -0.07446 2.83399 D5 -2.91961 0.00147 -0.00003 0.01871 0.01869 -2.90092 D6 -0.68689 0.00234 0.00003 0.04437 0.04426 -0.64263 D7 1.99963 -0.00030 0.00280 -0.03973 -0.03696 1.96267 D8 -1.95836 -0.00101 0.00280 -0.00175 0.00110 -1.95726 D9 -2.43397 -0.00073 0.00012 -0.12673 -0.12674 -2.56071 D10 -0.10877 -0.00144 0.00012 -0.08875 -0.08869 -0.19746 D11 0.10910 0.00169 0.00043 0.01069 0.01116 0.12026 D12 2.43430 0.00098 0.00043 0.04868 0.04921 2.48351 D13 2.72639 -0.00021 -0.00007 -0.00284 -0.00278 2.72361 D14 -0.03268 0.00186 -0.00002 0.04317 0.04295 0.01027 D15 0.02196 -0.00135 -0.00003 -0.04387 -0.04367 -0.02171 D16 -2.73711 0.00072 0.00001 0.00214 0.00206 -2.73505 Item Value Threshold Converged? Maximum Force 0.011767 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.304422 0.001800 NO RMS Displacement 0.072283 0.001200 NO Predicted change in Energy=-2.246539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.003012 0.415372 -0.246148 2 17 0 -1.001851 -1.453404 1.112264 3 17 0 -3.215677 0.319378 -0.687350 4 17 0 1.174295 0.310502 -0.814594 5 6 0 -1.017359 2.005252 0.772848 6 1 0 -1.948200 2.064152 1.319389 7 1 0 -0.102929 2.065168 1.338692 8 6 0 -1.015596 2.323523 -0.579922 9 1 0 -0.082723 2.644328 -1.015048 10 1 0 -1.943630 2.626471 -1.028618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.310326 0.000000 3 Cl 2.258265 3.358927 0.000000 4 Cl 2.252730 3.399964 4.391825 0.000000 5 C 1.888459 3.475305 3.131604 3.193039 0.000000 6 H 2.462268 3.648517 2.945799 4.168831 1.081037 7 H 2.458393 3.638637 4.103879 3.057254 1.077011 8 C 1.937164 4.138703 2.978002 2.983781 1.389707 9 H 2.531083 4.707617 3.915122 2.658387 2.116254 10 H 2.527050 4.702734 2.656547 3.889856 2.118766 6 7 8 9 10 6 H 0.000000 7 H 1.845372 0.000000 8 C 2.131762 2.140278 0.000000 9 H 3.044044 2.424031 1.078194 0.000000 10 H 2.414407 3.050803 1.074409 1.861043 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.014299 -0.111414 -0.084177 2 17 0 0.061087 2.146134 0.401005 3 17 0 2.179225 -0.261007 -0.599771 4 17 0 -2.211898 -0.186936 -0.573714 5 6 0 0.024542 -1.153958 1.489948 6 1 0 0.976413 -1.011928 1.982301 7 1 0 -0.866394 -0.955732 2.061693 8 6 0 -0.036475 -1.991377 0.382567 9 1 0 -0.989961 -2.435547 0.145759 10 1 0 0.868890 -2.474446 0.064270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6336944 1.2409719 0.8658622 Leave Link 202 at Sat Feb 6 19:38:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.6843416216 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 19:38:59 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:00 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 19:39:00 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.75976323617 Leave Link 401 at Sat Feb 6 19:39:01 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. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47127604406 DIIS: error= 9.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47127604406 IErMin= 1 ErrMin= 9.90D-03 ErrMax= 9.90D-03 EMaxC= 1.00D-01 BMatC= 1.61D-02 BMatP= 1.61D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.121 Goal= None Shift= 0.000 GapD= 0.121 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.50D-03 MaxDP=3.58D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.47699267802 Delta-E= -0.005716633959 Rises=F Damp=F DIIS: error= 1.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.47699267802 IErMin= 1 ErrMin= 9.90D-03 ErrMax= 1.14D-02 EMaxC= 1.00D-01 BMatC= 6.50D-03 BMatP= 1.61D-02 IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 Coeff-Com: 0.309D+00 0.691D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.274D+00 0.726D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.70D-03 MaxDP=3.73D-02 DE=-5.72D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.44164620907 Delta-E= 0.035346468954 Rises=F Damp=F DIIS: error= 3.87D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.47699267802 IErMin= 1 ErrMin= 9.90D-03 ErrMax= 3.87D-02 EMaxC= 1.00D-01 BMatC= 7.21D-02 BMatP= 6.50D-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= 0.114 Goal= None Shift= 0.000 RMSDP=1.43D-03 MaxDP=2.09D-02 DE= 3.53D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47677129079 Delta-E= -0.035125081723 Rises=F Damp=F DIIS: error= 1.19D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2953.47699267802 IErMin= 1 ErrMin= 9.90D-03 ErrMax= 1.19D-02 EMaxC= 1.00D-01 BMatC= 7.11D-03 BMatP= 6.50D-03 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 Coeff-Com: -0.846D-02 0.491D+00-0.219D-01 0.539D+00 Coeff-En: 0.000D+00 0.509D+00 0.000D+00 0.491D+00 Coeff: -0.745D-02 0.493D+00-0.193D-01 0.534D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.08D-04 MaxDP=1.30D-02 DE=-3.51D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48083377576 Delta-E= -0.004062484967 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48083377576 IErMin= 5 ErrMin= 2.63D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 6.50D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: -0.739D-03-0.257D-01-0.203D-01 0.638D-01 0.983D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.737D-03-0.257D-01-0.203D-01 0.637D-01 0.983D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=9.59D-05 MaxDP=1.30D-03 DE=-4.06D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48085577387 Delta-E= -0.000021998116 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48085577387 IErMin= 6 ErrMin= 1.80D-04 ErrMax= 1.80D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 7.63D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.556D-03-0.552D-01-0.111D-01-0.202D-01 0.350D+00 0.736D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.555D-03-0.551D-01-0.110D-01-0.201D-01 0.350D+00 0.736D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=7.50D-04 DE=-2.20D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48086344109 Delta-E= -0.000007667212 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48086344109 IErMin= 7 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 2.73D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.330D-03-0.686D-02 0.414D-02-0.292D-01-0.232D+00 0.193D+00 Coeff-Com: 0.107D+01 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: 0.330D-03-0.685D-02 0.413D-02-0.291D-01-0.232D+00 0.193D+00 Coeff: 0.107D+01 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=9.17D-04 DE=-7.67D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48086785711 Delta-E= -0.000004416026 Rises=F Damp=F DIIS: error= 7.35D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48086785711 IErMin= 8 ErrMin= 7.35D-05 ErrMax= 7.35D-05 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-04 0.113D-01 0.793D-02-0.940D-02-0.149D+00-0.173D+00 Coeff-Com: 0.301D+00 0.101D+01 Coeff: -0.412D-04 0.113D-01 0.793D-02-0.940D-02-0.149D+00-0.173D+00 Coeff: 0.301D+00 0.101D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=6.04D-04 DE=-4.42D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48086960845 Delta-E= -0.000001751340 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48086960845 IErMin= 9 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.565D-02-0.144D-02 0.104D-01 0.320D-01-0.801D-01 Coeff-Com: -0.262D+00 0.175D-01 0.128D+01 Coeff: -0.109D-03 0.565D-02-0.144D-02 0.104D-01 0.320D-01-0.801D-01 Coeff: -0.262D+00 0.175D-01 0.128D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=4.16D-04 DE=-1.75D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48087001526 Delta-E= -0.000000406811 Rises=F Damp=F DIIS: error= 9.49D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48087001526 IErMin=10 ErrMin= 9.49D-06 ErrMax= 9.49D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 3.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-04 0.198D-02-0.159D-02 0.596D-02 0.216D-01-0.210D-01 Coeff-Com: -0.136D+00-0.864D-01 0.547D+00 0.668D+00 Coeff: -0.520D-04 0.198D-02-0.159D-02 0.596D-02 0.216D-01-0.210D-01 Coeff: -0.136D+00-0.864D-01 0.547D+00 0.668D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=6.74D-05 DE=-4.07D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48087003600 Delta-E= -0.000000020738 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48087003600 IErMin=11 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-05-0.344D-03-0.319D-03 0.615D-03 0.740D-02 0.623D-02 Coeff-Com: -0.167D-01-0.369D-01-0.277D-02 0.229D+00 0.813D+00 Coeff: -0.511D-05-0.344D-03-0.319D-03 0.615D-03 0.740D-02 0.623D-02 Coeff: -0.167D-01-0.369D-01-0.277D-02 0.229D+00 0.813D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.34D-05 DE=-2.07D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48087003802 Delta-E= -0.000000002020 Rises=F Damp=F DIIS: error= 9.49D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.48087003802 IErMin=12 ErrMin= 9.49D-07 ErrMax= 9.49D-07 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-05-0.437D-03 0.788D-04-0.548D-03 0.551D-03 0.592D-02 Coeff-Com: 0.105D-01-0.747D-02-0.751D-01 0.290D-01 0.446D+00 0.592D+00 Coeff: 0.324D-05-0.437D-03 0.788D-04-0.548D-03 0.551D-03 0.592D-02 Coeff: 0.105D-01-0.747D-02-0.751D-01 0.290D-01 0.446D+00 0.592D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=3.76D-06 DE=-2.02D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48087003828 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.48087003828 IErMin=13 ErrMin= 6.49D-07 ErrMax= 6.49D-07 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-06 0.425D-04 0.287D-04-0.835D-04-0.107D-02-0.512D-03 Coeff-Com: 0.353D-02 0.441D-02-0.794D-02-0.247D-01-0.462D-01 0.475D-02 Coeff-Com: 0.107D+01 Coeff: 0.751D-06 0.425D-04 0.287D-04-0.835D-04-0.107D-02-0.512D-03 Coeff: 0.353D-02 0.441D-02-0.794D-02-0.247D-01-0.462D-01 0.475D-02 Coeff: 0.107D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=2.34D-06 DE=-2.59D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.48087003834 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.48087003834 IErMin=14 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 3.16D-12 BMatP= 2.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-06 0.497D-04-0.152D-04 0.961D-04-0.778D-04-0.636D-03 Coeff-Com: -0.168D-02 0.287D-03 0.117D-01-0.136D-02-0.553D-01-0.899D-01 Coeff-Com: -0.102D+00 0.124D+01 Coeff: -0.306D-06 0.497D-04-0.152D-04 0.961D-04-0.778D-04-0.636D-03 Coeff: -0.168D-02 0.287D-03 0.117D-01-0.136D-02-0.553D-01-0.899D-01 Coeff: -0.102D+00 0.124D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.67D-06 DE=-6.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.48087003838 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.48087003838 IErMin=15 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 6.04D-13 BMatP= 3.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-06 0.108D-04-0.138D-04 0.635D-04 0.260D-03-0.148D-03 Coeff-Com: -0.166D-02-0.992D-03 0.694D-02 0.535D-02-0.137D-01-0.388D-01 Coeff-Com: -0.297D+00 0.626D+00 0.714D+00 Coeff: -0.300D-06 0.108D-04-0.138D-04 0.635D-04 0.260D-03-0.148D-03 Coeff: -0.166D-02-0.992D-03 0.694D-02 0.535D-02-0.137D-01-0.388D-01 Coeff: -0.297D+00 0.626D+00 0.714D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=8.24D-07 DE=-3.68D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.48087003837 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 6.08D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2953.48087003838 IErMin=16 ErrMin= 6.08D-08 ErrMax= 6.08D-08 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 6.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-07-0.190D-04 0.344D-05-0.272D-04 0.139D-03 0.221D-03 Coeff-Com: 0.195D-03-0.398D-03-0.298D-02 0.267D-02 0.202D-01 0.287D-01 Coeff-Com: -0.814D-01-0.298D+00 0.259D+00 0.107D+01 Coeff: 0.151D-07-0.190D-04 0.344D-05-0.272D-04 0.139D-03 0.221D-03 Coeff: 0.195D-03-0.398D-03-0.298D-02 0.267D-02 0.202D-01 0.287D-01 Coeff: -0.814D-01-0.298D+00 0.259D+00 0.107D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=7.49D-07 DE= 1.46D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.48087003837 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -2953.48087003838 IErMin=17 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 1.91D-14 BMatP= 2.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-07 0.188D-05 0.144D-05-0.487D-05-0.575D-04-0.291D-04 Coeff-Com: 0.203D-03 0.205D-03-0.402D-03-0.159D-02-0.161D-02-0.120D-03 Coeff-Com: 0.792D-01-0.726D-01-0.220D+00-0.218D+00 0.144D+01 Coeff: 0.291D-07 0.188D-05 0.144D-05-0.487D-05-0.575D-04-0.291D-04 Coeff: 0.203D-03 0.205D-03-0.402D-03-0.159D-02-0.161D-02-0.120D-03 Coeff: 0.792D-01-0.726D-01-0.220D+00-0.218D+00 0.144D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=3.87D-07 DE=-6.37D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -2953.48087003838 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.65D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -2953.48087003838 IErMin=18 ErrMin= 2.65D-09 ErrMax= 2.65D-09 EMaxC= 1.00D-01 BMatC= 9.51D-16 BMatP= 1.91D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.98D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.18D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.18D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.274D-06-0.182D-04-0.306D-05 0.298D-04 0.499D-04 0.295D-04 Coeff-Com: -0.302D-03-0.138D-02-0.766D-03 0.113D-01 0.121D-01-0.327D-01 Coeff-Com: -0.781D-01 0.541D-01 0.104D+01 Coeff: 0.274D-06-0.182D-04-0.306D-05 0.298D-04 0.499D-04 0.295D-04 Coeff: -0.302D-03-0.138D-02-0.766D-03 0.113D-01 0.121D-01-0.327D-01 Coeff: -0.781D-01 0.541D-01 0.104D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=4.52D-08 DE=-5.91D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48087004 A.U. after 18 cycles Convg = 0.3116D-08 -V/T = 2.0038 KE= 2.942242370857D+03 PE=-8.518986797174D+03 EE= 1.886579214657D+03 Leave Link 502 at Sat Feb 6 19:39:27 2010, MaxMem= 33554432 cpu: 25.2 (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 19:39:27 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 19:39:27 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 19:39:32 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.85112452D-02-1.83494489D+00 6.45387098D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002371676 -0.000345638 0.003244435 2 17 0.000976945 -0.003150378 0.001009541 3 17 -0.000707544 -0.000252275 -0.002813398 4 17 0.001126336 -0.000363391 -0.001792248 5 6 -0.003730932 -0.003931266 0.017080943 6 1 -0.000057314 -0.000118528 0.004089035 7 1 0.003092196 0.001106508 0.004458362 8 6 0.004110482 0.001107809 -0.016030289 9 1 -0.000391683 0.002328818 -0.004578979 10 1 -0.002046810 0.003618342 -0.004667403 ------------------------------------------------------------------- Cartesian Forces: Max 0.017080943 RMS 0.005001664 Leave Link 716 at Sat Feb 6 19:39:33 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 0.024036365 RMS 0.004252391 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 = .42524D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 22 21 23 24 DE= -4.71D-05 DEPred=-2.25D-03 R= 2.10D-02 Trust test= 2.10D-02 RLast= 3.21D-01 DXMaxT set to 1.60D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00640 0.01962 0.02382 0.03093 Eigenvalues --- 0.03230 0.03968 0.04916 0.06033 0.07223 Eigenvalues --- 0.09426 0.11184 0.11884 0.14721 0.15144 Eigenvalues --- 0.15716 0.17907 0.21511 0.24741 0.40549 Eigenvalues --- 0.46838 0.47390 0.48191 0.799901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.99772784D-03 EMin= 3.27637261D-03 Quartic linear search produced a step of -0.48664. Maximum step size ( 0.160) exceeded in Quadratic search. -- Step size scaled by 0.209 Iteration 1 RMS(Cart)= 0.05548257 RMS(Int)= 0.00175942 Iteration 2 RMS(Cart)= 0.00169837 RMS(Int)= 0.00023210 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00023210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36588 0.00315 0.08768 -0.07132 0.01636 4.38225 R2 4.26750 0.00125 0.00482 -0.02242 -0.01760 4.24991 R3 4.25704 0.00156 0.01874 -0.01909 -0.00035 4.25669 R4 3.56867 0.00306 0.00630 -0.00922 -0.00297 3.56570 R5 3.66071 0.00214 0.03275 -0.06967 -0.03675 3.62396 R6 2.04286 0.00211 0.00310 0.00157 0.00467 2.04754 R7 2.03526 0.00503 0.00718 0.00476 0.01194 2.04719 R8 2.62617 0.02404 0.02593 0.03772 0.06349 2.68965 R9 2.03749 0.00220 0.00200 0.00305 0.00505 2.04254 R10 2.03034 0.00474 0.00605 0.00739 0.01344 2.04378 A1 1.65187 0.00077 0.02661 0.01112 0.03778 1.68964 A2 1.68125 -0.00014 0.01390 -0.01547 -0.00141 1.67983 A3 1.94306 -0.00098 -0.00496 -0.01418 -0.01918 1.92388 A4 2.68617 0.00561 -0.00183 0.00613 0.00439 2.69056 A5 1.70496 0.00273 0.02782 0.03642 0.06477 1.76973 A6 1.57264 -0.00004 -0.00816 0.01345 0.00439 1.57703 A7 1.75452 0.00228 0.00920 0.01222 0.02153 1.77606 A8 1.57945 -0.00078 -0.00380 0.00754 0.00347 1.58292 A9 1.90203 0.00196 0.00793 0.02130 0.02914 1.93117 A10 1.90062 0.00180 0.00491 0.02497 0.02980 1.93042 A11 2.05153 -0.00264 -0.01695 -0.02462 -0.04191 2.00962 A12 2.07230 0.00202 0.00551 0.01434 0.02012 2.09242 A13 2.09163 0.00094 0.00553 0.00621 0.01190 2.10353 A14 1.93585 0.00173 -0.00358 0.01504 0.01144 1.94729 A15 1.93404 0.00188 -0.00156 0.01874 0.01719 1.95123 A16 2.05114 0.00224 0.01158 0.01104 0.02294 2.07407 A17 2.06009 0.00140 0.00775 0.00279 0.01069 2.07078 A18 2.08853 -0.00357 -0.00996 -0.02971 -0.03935 2.04918 D1 -1.13600 0.00027 0.00891 -0.00628 0.00259 -1.13341 D2 1.12230 -0.00038 -0.00354 -0.00427 -0.00753 1.11476 D3 0.57570 0.00205 0.04868 0.01819 0.06632 0.64201 D4 2.83399 0.00139 0.03623 0.02019 0.05620 2.89019 D5 -2.90092 -0.00030 -0.00910 0.00930 0.00027 -2.90065 D6 -0.64263 -0.00096 -0.02154 0.01130 -0.00985 -0.65248 D7 1.96267 0.00015 0.01798 -0.01036 0.00756 1.97023 D8 -1.95726 -0.00156 -0.00053 -0.02107 -0.02170 -1.97896 D9 -2.56071 0.00404 0.06168 0.04565 0.10746 -2.45326 D10 -0.19746 0.00234 0.04316 0.03495 0.07820 -0.11926 D11 0.12026 -0.00110 -0.00543 0.00640 0.00089 0.12115 D12 2.48351 -0.00280 -0.02395 -0.00431 -0.02837 2.45514 D13 2.72361 0.00000 0.00135 -0.02492 -0.02356 2.70004 D14 0.01027 0.00072 -0.02090 0.02098 0.00022 0.01049 D15 -0.02171 -0.00030 0.02125 -0.00799 0.01313 -0.00859 D16 -2.73505 0.00042 -0.00100 0.03791 0.03691 -2.69814 Item Value Threshold Converged? Maximum Force 0.024036 0.000450 NO RMS Force 0.004252 0.000300 NO Maximum Displacement 0.243584 0.001800 NO RMS Displacement 0.055388 0.001200 NO Predicted change in Energy=-2.408895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:33 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 -1.016961 0.427634 -0.225200 2 17 0 -0.993512 -1.437309 1.152891 3 17 0 -3.182814 0.295223 -0.816249 4 17 0 1.138421 0.287208 -0.864395 5 6 0 -1.008900 2.004632 0.810831 6 1 0 -1.920346 2.085199 1.391150 7 1 0 -0.091435 2.080993 1.381817 8 6 0 -1.023300 2.312477 -0.578707 9 1 0 -0.105108 2.631196 -1.051580 10 1 0 -1.952727 2.633486 -1.029045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.318986 0.000000 3 Cl 2.248954 3.416464 0.000000 4 Cl 2.252545 3.404195 4.321511 0.000000 5 C 1.886889 3.458930 3.208641 3.219769 0.000000 6 H 2.485199 3.650185 3.109735 4.204321 1.083511 7 H 2.484492 3.639313 4.192505 3.126608 1.083327 8 C 1.917718 4.130402 2.964666 2.975966 1.423304 9 H 2.523899 4.711867 3.870973 2.660016 2.162868 10 H 2.527372 4.717236 2.650637 3.884241 2.161345 6 7 8 9 10 6 H 0.000000 7 H 1.828940 0.000000 8 C 2.176393 2.183029 0.000000 9 H 3.091947 2.494861 1.080865 0.000000 10 H 2.481736 3.095467 1.081520 1.847758 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.003368 -0.111813 -0.042135 2 17 0 -0.044385 2.165237 0.394284 3 17 0 2.163865 -0.220187 -0.657195 4 17 0 -2.157090 -0.289417 -0.654376 5 6 0 0.026431 -1.085553 1.573923 6 1 0 0.941864 -0.895462 2.121503 7 1 0 -0.886890 -0.919253 2.132303 8 6 0 0.039263 -1.963885 0.454030 9 1 0 -0.875779 -2.467564 0.176046 10 1 0 0.971712 -2.436096 0.176106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5793686 1.2430308 0.8814824 Leave Link 202 at Sat Feb 6 19:39:33 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.7949832093 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 19:39:33 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:33 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:39:33 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76355942652 Leave Link 401 at Sat Feb 6 19:39:35 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.47617504905 DIIS: error= 8.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.47617504905 IErMin= 1 ErrMin= 8.46D-03 ErrMax= 8.46D-03 EMaxC= 1.00D-01 BMatC= 8.79D-03 BMatP= 8.79D-03 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.85D-03 MaxDP=1.93D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.48071889232 Delta-E= -0.004543843275 Rises=F Damp=F DIIS: error= 6.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.48071889232 IErMin= 2 ErrMin= 6.15D-03 ErrMax= 6.15D-03 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 8.79D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.15D-02 Coeff-Com: 0.219D+00 0.781D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.206D+00 0.794D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.82D-03 MaxDP=2.24D-02 DE=-4.54D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.46373691847 Delta-E= 0.016981973849 Rises=F Damp=F DIIS: error= 2.47D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.48071889232 IErMin= 2 ErrMin= 6.15D-03 ErrMax= 2.47D-02 EMaxC= 1.00D-01 BMatC= 3.33D-02 BMatP= 2.20D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.851D+00 0.149D+00 Coeff: 0.000D+00 0.851D+00 0.149D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=9.62D-04 MaxDP=1.13D-02 DE= 1.70D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.47996804659 Delta-E= -0.016231128121 Rises=F Damp=F DIIS: error= 8.35D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2953.48071889232 IErMin= 2 ErrMin= 6.15D-03 ErrMax= 8.35D-03 EMaxC= 1.00D-01 BMatC= 3.91D-03 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.86D-02 WtEn= 9.01D-01 Coeff-Com: -0.869D-02 0.435D+00-0.130D+00 0.704D+00 Coeff-En: 0.000D+00 0.569D+00 0.000D+00 0.431D+00 Coeff: -0.857D-03 0.556D+00-0.128D-01 0.458D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=5.15D-04 MaxDP=6.43D-03 DE=-1.62D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48215687182 Delta-E= -0.002188825222 Rises=F Damp=F DIIS: error= 4.82D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48215687182 IErMin= 5 ErrMin= 4.82D-04 ErrMax= 4.82D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 Coeff-Com: -0.875D-03-0.785D-01 0.132D+00-0.373D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.870D-03-0.782D-01 0.131D+00-0.371D+00 0.132D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=2.06D-03 DE=-2.19D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48219873497 Delta-E= -0.000041863151 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48219873497 IErMin= 6 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.140D-02-0.121D+00 0.504D-01-0.214D+00 0.452D+00 0.830D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.139D-02-0.120D+00 0.503D-01-0.213D+00 0.451D+00 0.831D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=7.73D-05 MaxDP=1.30D-03 DE=-4.19D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48221178060 Delta-E= -0.000013045634 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48221178060 IErMin= 7 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 6.30D-07 BMatP= 1.46D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.475D-03-0.540D-02-0.404D-01 0.918D-01-0.334D+00 0.299D+00 Coeff-Com: 0.988D+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: 0.474D-03-0.539D-02-0.403D-01 0.917D-01-0.334D+00 0.299D+00 Coeff: 0.988D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=6.83D-05 MaxDP=1.17D-03 DE=-1.30D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48221872277 Delta-E= -0.000006942167 Rises=F Damp=F DIIS: error= 7.75D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48221872277 IErMin= 8 ErrMin= 7.75D-05 ErrMax= 7.75D-05 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 6.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03 0.391D-01-0.288D-01 0.960D-01-0.298D+00-0.211D+00 Coeff-Com: 0.503D+00 0.900D+00 Coeff: -0.228D-03 0.391D-01-0.288D-01 0.960D-01-0.298D+00-0.211D+00 Coeff: 0.503D+00 0.900D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=8.24D-04 DE=-6.94D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48222114398 Delta-E= -0.000002421215 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48222114398 IErMin= 9 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-03 0.160D-01 0.451D-02-0.341D-03-0.318D-01-0.187D+00 Coeff-Com: -0.253D-01 0.345D+00 0.880D+00 Coeff: -0.213D-03 0.160D-01 0.451D-02-0.341D-03-0.318D-01-0.187D+00 Coeff: -0.253D-01 0.345D+00 0.880D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=4.04D-04 DE=-2.42D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48222157626 Delta-E= -0.000000432276 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48222157626 IErMin=10 ErrMin= 5.20D-06 ErrMax= 5.20D-06 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 6.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04-0.264D-02 0.127D-02-0.428D-02 0.300D-01 0.199D-01 Coeff-Com: -0.659D-01-0.109D+00 0.290D-01 0.110D+01 Coeff: -0.118D-04-0.264D-02 0.127D-02-0.428D-02 0.300D-01 0.199D-01 Coeff: -0.659D-01-0.109D+00 0.290D-01 0.110D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=7.41D-05 DE=-4.32D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48222159967 Delta-E= -0.000000023417 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48222159967 IErMin=11 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 3.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.231D-02 0.269D-03-0.179D-02 0.147D-01 0.229D-01 Coeff-Com: -0.259D-01-0.678D-01-0.598D-01 0.477D+00 0.642D+00 Coeff: 0.119D-04-0.231D-02 0.269D-03-0.179D-02 0.147D-01 0.229D-01 Coeff: -0.259D-01-0.678D-01-0.598D-01 0.477D+00 0.642D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=1.06D-05 DE=-2.34D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48222160161 Delta-E= -0.000000001931 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.48222160161 IErMin=12 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-05 0.164D-03-0.240D-03 0.701D-03-0.595D-02 0.948D-04 Coeff-Com: 0.137D-01 0.184D-01-0.275D-01-0.194D+00 0.141D+00 0.105D+01 Coeff: 0.693D-05 0.164D-03-0.240D-03 0.701D-03-0.595D-02 0.948D-04 Coeff: 0.137D-01 0.184D-01-0.275D-01-0.194D+00 0.141D+00 0.105D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=7.47D-07 MaxDP=1.11D-05 DE=-1.93D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48222160254 Delta-E= -0.000000000932 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.48222160254 IErMin=13 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 7.76D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-05 0.532D-03-0.589D-04 0.338D-03-0.276D-02-0.602D-02 Coeff-Com: 0.504D-02 0.152D-01 0.210D-01-0.119D+00-0.176D+00 0.120D+00 Coeff-Com: 0.114D+01 Coeff: -0.268D-05 0.532D-03-0.589D-04 0.338D-03-0.276D-02-0.602D-02 Coeff: 0.504D-02 0.152D-01 0.210D-01-0.119D+00-0.176D+00 0.120D+00 Coeff: 0.114D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=8.10D-06 DE=-9.32D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.48222160289 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.48222160289 IErMin=14 ErrMin= 4.26D-07 ErrMax= 4.26D-07 EMaxC= 1.00D-01 BMatC= 9.18D-12 BMatP= 7.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-05 0.263D-03-0.682D-05 0.123D-03-0.591D-03-0.301D-02 Coeff-Com: 0.376D-03 0.472D-02 0.143D-01-0.308D-01-0.107D+00-0.980D-01 Coeff-Com: 0.540D+00 0.680D+00 Coeff: -0.265D-05 0.263D-03-0.682D-05 0.123D-03-0.591D-03-0.301D-02 Coeff: 0.376D-03 0.472D-02 0.143D-01-0.308D-01-0.107D+00-0.980D-01 Coeff: 0.540D+00 0.680D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=3.26D-06 DE=-3.53D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.48222160296 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2953.48222160296 IErMin=15 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 9.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-06-0.175D-03 0.201D-04-0.809D-04 0.102D-02 0.223D-02 Coeff-Com: -0.225D-02-0.601D-02-0.726D-02 0.527D-01 0.676D-01-0.105D+00 Coeff-Com: -0.502D+00 0.218D+00 0.128D+01 Coeff: 0.341D-06-0.175D-03 0.201D-04-0.809D-04 0.102D-02 0.223D-02 Coeff: -0.225D-02-0.601D-02-0.726D-02 0.527D-01 0.676D-01-0.105D+00 Coeff: -0.502D+00 0.218D+00 0.128D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=4.12D-06 DE=-7.00D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.48222160300 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2953.48222160300 IErMin=16 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 3.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-06-0.237D-04-0.241D-05-0.145D-04 0.404D-04 0.272D-03 Coeff-Com: 0.247D-03-0.403D-03-0.184D-02-0.209D-04 0.149D-01 0.201D-01 Coeff-Com: -0.587D-01-0.105D+00-0.621D-01 0.119D+01 Coeff: 0.285D-06-0.237D-04-0.241D-05-0.145D-04 0.404D-04 0.272D-03 Coeff: 0.247D-03-0.403D-03-0.184D-02-0.209D-04 0.149D-01 0.201D-01 Coeff: -0.587D-01-0.105D+00-0.621D-01 0.119D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=9.92D-07 DE=-3.64D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.48222160301 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2953.48222160301 IErMin=17 ErrMin= 1.58D-08 ErrMax= 1.58D-08 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 6.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-07 0.171D-04-0.190D-05 0.885D-05-0.118D-03-0.193D-03 Coeff-Com: 0.252D-03 0.650D-03 0.485D-03-0.562D-02-0.476D-02 0.156D-01 Coeff-Com: 0.467D-01-0.306D-01-0.138D+00 0.280D-01 0.109D+01 Coeff: -0.131D-07 0.171D-04-0.190D-05 0.885D-05-0.118D-03-0.193D-03 Coeff: 0.252D-03 0.650D-03 0.485D-03-0.562D-02-0.476D-02 0.156D-01 Coeff: 0.467D-01-0.306D-01-0.138D+00 0.280D-01 0.109D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.37D-07 DE=-1.32D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -2953.48222160300 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -2953.48222160301 IErMin=18 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 2.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.20D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.27D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.27D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.173D-05-0.561D-05-0.157D-04 0.380D-05 0.358D-04 0.461D-04 Coeff-Com: -0.195D-03-0.464D-03 0.483D-04 0.288D-02 0.465D-02 0.228D-02 Coeff-Com: -0.830D-01 0.291D-01 0.104D+01 Coeff: 0.173D-05-0.561D-05-0.157D-04 0.380D-05 0.358D-04 0.461D-04 Coeff: -0.195D-03-0.464D-03 0.483D-04 0.288D-02 0.465D-02 0.228D-02 Coeff: -0.830D-01 0.291D-01 0.104D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.34D-09 MaxDP=2.73D-08 DE= 1.05D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48222160 A.U. after 18 cycles Convg = 0.2340D-08 -V/T = 2.0039 KE= 2.942128529022D+03 PE=-8.516963366627D+03 EE= 1.885557632793D+03 Leave Link 502 at Sat Feb 6 19:40:00 2010, MaxMem= 33554432 cpu: 24.8 (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 19:40:00 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 19:40:00 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 19:40:05 2010, MaxMem= 33554432 cpu: 4.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.43464699D-02-1.80536918D+00 7.64509601D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000330289 -0.003798390 -0.000429905 2 17 -0.000242680 -0.001635159 0.001167297 3 17 -0.002142619 -0.000626860 0.000018169 4 17 0.001407531 0.000082492 -0.000045129 5 6 -0.000612615 0.003111015 -0.000643043 6 1 -0.001211317 -0.000687765 -0.000452778 7 1 0.001527159 -0.000362739 -0.001003962 8 6 0.000393298 0.001608914 0.000857790 9 1 -0.000101884 0.001288967 0.000224513 10 1 0.000652839 0.001019525 0.000307049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003798390 RMS 0.001273270 Leave Link 716 at Sat Feb 6 19:40:05 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 0.004949765 RMS 0.001149670 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 = .11497D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 22 21 23 24 25 DE= -1.35D-03 DEPred=-2.41D-03 R= 5.61D-01 SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.6974D-01 6.5932D-01 Trust test= 5.61D-01 RLast= 2.20D-01 DXMaxT set to 2.70D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00576 0.01871 0.01919 0.02622 0.03085 Eigenvalues --- 0.03254 0.04944 0.06072 0.07122 0.08026 Eigenvalues --- 0.09557 0.11352 0.11857 0.15124 0.15218 Eigenvalues --- 0.15602 0.18323 0.21372 0.24677 0.45201 Eigenvalues --- 0.46790 0.47209 0.48194 0.773131000.00000 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=-3.41644359D-04 EMin= 5.76234723D-03 Quartic linear search produced a step of -0.16692. Iteration 1 RMS(Cart)= 0.01929287 RMS(Int)= 0.00011683 Iteration 2 RMS(Cart)= 0.00014197 RMS(Int)= 0.00005194 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38225 0.00201 -0.00273 0.02800 0.02527 4.40752 R2 4.24991 0.00209 0.00294 0.01599 0.01892 4.26883 R3 4.25669 0.00136 0.00006 0.00817 0.00822 4.26492 R4 3.56570 0.00107 0.00050 0.00575 0.00626 3.57196 R5 3.62396 0.00495 0.00613 0.03036 0.03649 3.66045 R6 2.04754 0.00073 -0.00078 0.00058 -0.00020 2.04734 R7 2.04719 0.00074 -0.00199 0.00183 -0.00016 2.04703 R8 2.68965 -0.00250 -0.01060 0.00443 -0.00617 2.68349 R9 2.04254 0.00020 -0.00084 -0.00015 -0.00099 2.04154 R10 2.04378 -0.00039 -0.00224 -0.00078 -0.00302 2.04075 A1 1.68964 -0.00093 -0.00631 -0.00547 -0.01158 1.67807 A2 1.67983 0.00015 0.00024 -0.00113 -0.00086 1.67897 A3 1.92388 0.00069 0.00320 0.01614 0.01939 1.94327 A4 2.69056 -0.00076 -0.00073 0.01329 0.01258 2.70314 A5 1.76973 0.00008 -0.01081 -0.00329 -0.01411 1.75562 A6 1.57703 0.00107 -0.00073 -0.00107 -0.00164 1.57539 A7 1.77606 -0.00067 -0.00359 -0.00603 -0.00964 1.76642 A8 1.58292 -0.00021 -0.00058 -0.00283 -0.00339 1.57954 A9 1.93117 -0.00116 -0.00486 -0.00539 -0.01028 1.92089 A10 1.93042 -0.00115 -0.00497 -0.00482 -0.00975 1.92067 A11 2.00962 0.00139 0.00700 0.00396 0.01095 2.02057 A12 2.09242 -0.00027 -0.00336 0.00417 0.00088 2.09330 A13 2.10353 -0.00116 -0.00199 -0.00814 -0.01015 2.09337 A14 1.94729 0.00088 -0.00191 0.00940 0.00744 1.95472 A15 1.95123 0.00065 -0.00287 0.01052 0.00763 1.95886 A16 2.07407 0.00021 -0.00383 0.00042 -0.00340 2.07067 A17 2.07078 0.00001 -0.00178 -0.00048 -0.00223 2.06855 A18 2.04918 -0.00063 0.00657 -0.00639 0.00006 2.04924 D1 -1.13341 0.00037 -0.00043 0.01025 0.00978 -1.12363 D2 1.11476 0.00039 0.00126 0.00748 0.00871 1.12347 D3 0.64201 -0.00044 -0.01107 0.00740 -0.00370 0.63832 D4 2.89019 -0.00041 -0.00938 0.00463 -0.00477 2.88541 D5 -2.90065 0.00028 -0.00005 0.00941 0.00937 -2.89128 D6 -0.65248 0.00031 0.00164 0.00663 0.00830 -0.64418 D7 1.97023 -0.00041 -0.00126 0.00019 -0.00106 1.96917 D8 -1.97896 0.00010 0.00362 0.00964 0.01335 -1.96561 D9 -2.45326 -0.00079 -0.01794 -0.00688 -0.02487 -2.47813 D10 -0.11926 -0.00028 -0.01305 0.00257 -0.01046 -0.12973 D11 0.12115 0.00015 -0.00015 0.00095 0.00076 0.12191 D12 2.45514 0.00067 0.00474 0.01040 0.01517 2.47031 D13 2.70004 -0.00042 0.00393 -0.00522 -0.00127 2.69877 D14 0.01049 0.00072 -0.00004 0.01181 0.01175 0.02224 D15 -0.00859 -0.00065 -0.00219 -0.00617 -0.00836 -0.01694 D16 -2.69814 0.00049 -0.00616 0.01086 0.00466 -2.69348 Item Value Threshold Converged? Maximum Force 0.004950 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.063161 0.001800 NO RMS Displacement 0.019362 0.001200 NO Predicted change in Energy=-2.244915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.014284 0.418542 -0.222755 2 17 0 -0.998934 -1.470733 1.144835 3 17 0 -3.198382 0.292042 -0.785474 4 17 0 1.152490 0.289544 -0.840848 5 6 0 -1.010585 2.008129 0.800017 6 1 0 -1.924004 2.080133 1.378157 7 1 0 -0.088954 2.084592 1.364073 8 6 0 -1.021963 2.321381 -0.584994 9 1 0 -0.103085 2.648595 -1.049459 10 1 0 -1.948981 2.648515 -1.032038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.332358 0.000000 3 Cl 2.258969 3.416291 0.000000 4 Cl 2.256898 3.416157 4.351225 0.000000 5 C 1.890202 3.495927 3.200811 3.213233 0.000000 6 H 2.480201 3.676797 3.082630 4.194640 1.083404 7 H 2.479916 3.676474 4.183579 3.102428 1.083241 8 C 1.937027 4.168089 2.982484 2.986983 1.420040 9 H 2.546932 4.752508 3.899217 2.680506 2.157386 10 H 2.549781 4.754952 2.678575 3.901336 2.155715 6 7 8 9 10 6 H 0.000000 7 H 1.835110 0.000000 8 C 2.173900 2.173808 0.000000 9 H 3.087428 2.478596 1.080339 0.000000 10 H 2.476433 3.085297 1.079920 1.845978 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.001448 -0.112168 -0.048849 2 17 0 -0.008345 2.176906 0.398349 3 17 0 2.175082 -0.236431 -0.640639 4 17 0 -2.176112 -0.252282 -0.636040 5 6 0 0.014158 -1.124802 1.547144 6 1 0 0.934839 -0.948276 2.090236 7 1 0 -0.900210 -0.956068 2.102904 8 6 0 0.010056 -1.991075 0.421947 9 1 0 -0.912976 -2.482086 0.149819 10 1 0 0.932978 -2.476878 0.141879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5741953 1.2385638 0.8684880 Leave Link 202 at Sat Feb 6 19:40:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.0026294449 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 19:40:05 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:05 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:40:06 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Petite list used in FoFCou. Harris En= -2953.76443330882 Leave Link 401 at Sat Feb 6 19:40:07 2010, MaxMem= 33554432 cpu: 1.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.48162004076 DIIS: error= 2.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.48162004076 IErMin= 1 ErrMin= 2.49D-03 ErrMax= 2.49D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 GapD= 0.113 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.72D-04 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.48237140677 Delta-E= -0.000751366012 Rises=F Damp=F DIIS: error= 4.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.48237140677 IErMin= 2 ErrMin= 4.79D-04 ErrMax= 4.79D-04 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.79D-03 Coeff-Com: -0.330D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.328D-02 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=2.08D-03 DE=-7.51D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.48225117009 Delta-E= 0.000120236680 Rises=F Damp=F DIIS: error= 2.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.48237140677 IErMin= 2 ErrMin= 4.79D-04 ErrMax= 2.38D-03 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 1.79D-05 IDIUse=3 WtCom= 1.70D-01 WtEn= 8.30D-01 Coeff-Com: -0.139D-01 0.838D+00 0.176D+00 Coeff-En: 0.000D+00 0.820D+00 0.180D+00 Coeff: -0.237D-02 0.824D+00 0.179D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.92D-03 DE= 1.20D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.48241446154 Delta-E= -0.000163291454 Rises=F Damp=F DIIS: error= 3.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.48241446154 IErMin= 4 ErrMin= 3.04D-04 ErrMax= 3.04D-04 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: -0.616D-02 0.194D+00 0.123D+00 0.689D+00 Coeff-En: 0.000D+00 0.000D+00 0.325D-01 0.968D+00 Coeff: -0.614D-02 0.194D+00 0.122D+00 0.690D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.97D-05 MaxDP=6.04D-04 DE=-1.63D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48242280369 Delta-E= -0.000008342141 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48242280369 IErMin= 5 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 6.28D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.166D-02-0.204D+00-0.258D-02 0.420D+00 0.785D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.165D-02-0.204D+00-0.258D-02 0.420D+00 0.786D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=7.02D-04 DE=-8.34D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48242717541 Delta-E= -0.000004371720 Rises=F Damp=F DIIS: error= 8.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48242717541 IErMin= 6 ErrMin= 8.52D-05 ErrMax= 8.52D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.671D-01-0.201D-01 0.178D-01 0.138D+00 0.931D+00 Coeff: 0.101D-02-0.671D-01-0.201D-01 0.178D-01 0.138D+00 0.931D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=4.47D-04 DE=-4.37D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48242834889 Delta-E= -0.000001173488 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48242834889 IErMin= 7 ErrMin= 5.43D-05 ErrMax= 5.43D-05 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-03 0.676D-01-0.595D-02-0.208D+00-0.325D+00 0.597D+00 Coeff-Com: 0.875D+00 Coeff: -0.319D-03 0.676D-01-0.595D-02-0.208D+00-0.325D+00 0.597D+00 Coeff: 0.875D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.42D-04 DE=-1.17D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48242904902 Delta-E= -0.000000700130 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48242904902 IErMin= 8 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 7.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-03 0.270D-01 0.112D-01-0.343D-01-0.667D-01-0.253D+00 Coeff-Com: 0.650D-01 0.125D+01 Coeff: -0.381D-03 0.270D-01 0.112D-01-0.343D-01-0.667D-01-0.253D+00 Coeff: 0.650D-01 0.125D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.94D-04 DE=-7.00D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48242922402 Delta-E= -0.000000174999 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48242922402 IErMin= 9 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-04-0.222D-02 0.155D-02 0.300D-01 0.306D-01-0.189D+00 Coeff-Com: -0.135D+00 0.468D+00 0.797D+00 Coeff: -0.925D-04-0.222D-02 0.155D-02 0.300D-01 0.306D-01-0.189D+00 Coeff: -0.135D+00 0.468D+00 0.797D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=6.60D-05 DE=-1.75D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48242924025 Delta-E= -0.000000016224 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48242924025 IErMin=10 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 8.49D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.553D-02-0.168D-02 0.220D-01 0.258D-01-0.558D-01 Coeff-Com: -0.836D-01 0.396D-01 0.446D+00 0.614D+00 Coeff: 0.119D-04-0.553D-02-0.168D-02 0.220D-01 0.258D-01-0.558D-01 Coeff: -0.836D-01 0.396D-01 0.446D+00 0.614D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=9.05D-07 MaxDP=1.42D-05 DE=-1.62D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48242924165 Delta-E= -0.000000001403 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48242924165 IErMin=11 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 8.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-04-0.887D-03 0.197D-03-0.140D-03 0.221D-02 0.877D-02 Coeff-Com: 0.235D-02-0.427D-01-0.189D-01 0.871D-01 0.962D+00 Coeff: 0.146D-04-0.887D-03 0.197D-03-0.140D-03 0.221D-02 0.877D-02 Coeff: 0.235D-02-0.427D-01-0.189D-01 0.871D-01 0.962D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=2.95D-06 DE=-1.40D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48242924187 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 5.56D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.48242924187 IErMin=12 ErrMin= 5.56D-07 ErrMax= 5.56D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-05 0.857D-03-0.328D-04-0.290D-02-0.376D-02 0.640D-02 Coeff-Com: 0.133D-01-0.250D-02-0.587D-01-0.101D+00-0.855D-01 0.123D+01 Coeff: -0.268D-05 0.857D-03-0.328D-04-0.290D-02-0.376D-02 0.640D-02 Coeff: 0.133D-01-0.250D-02-0.587D-01-0.101D+00-0.855D-01 0.123D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.94D-06 DE=-2.19D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48242924191 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.48242924191 IErMin=13 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-05 0.449D-03-0.334D-04-0.113D-02-0.172D-02 0.130D-02 Coeff-Com: 0.500D-02 0.442D-02-0.216D-01-0.562D-01-0.149D+00 0.595D+00 Coeff-Com: 0.624D+00 Coeff: -0.277D-05 0.449D-03-0.334D-04-0.113D-02-0.172D-02 0.130D-02 Coeff: 0.500D-02 0.442D-02-0.216D-01-0.562D-01-0.149D+00 0.595D+00 Coeff: 0.624D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=6.69D-07 DE=-4.27D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.48242924191 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.89D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.48242924191 IErMin=14 ErrMin= 9.89D-08 ErrMax= 9.89D-08 EMaxC= 1.00D-01 BMatC= 4.06D-13 BMatP= 1.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-06-0.125D-03 0.154D-04 0.542D-03 0.618D-03-0.141D-02 Coeff-Com: -0.293D-02 0.193D-02 0.135D-01 0.148D-01-0.189D-01-0.236D+00 Coeff-Com: 0.202D+00 0.103D+01 Coeff: -0.124D-06-0.125D-03 0.154D-04 0.542D-03 0.618D-03-0.141D-02 Coeff: -0.293D-02 0.193D-02 0.135D-01 0.148D-01-0.189D-01-0.236D+00 Coeff: 0.202D+00 0.103D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=8.30D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -2953.48242924191 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2953.48242924191 IErMin=15 ErrMin= 5.55D-08 ErrMax= 5.55D-08 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 4.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-06-0.136D-03 0.527D-05 0.382D-03 0.524D-03-0.503D-03 Coeff-Com: -0.176D-02-0.943D-03 0.759D-02 0.172D-01 0.392D-01-0.199D+00 Coeff-Com: -0.144D+00 0.212D+00 0.107D+01 Coeff: 0.654D-06-0.136D-03 0.527D-05 0.382D-03 0.524D-03-0.503D-03 Coeff: -0.176D-02-0.943D-03 0.759D-02 0.172D-01 0.392D-01-0.199D+00 Coeff: -0.144D+00 0.212D+00 0.107D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=5.61D-07 DE= 5.91D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -2953.48242924191 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -2953.48242924191 IErMin=16 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 1.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-06 0.256D-04-0.584D-05-0.144D-03-0.158D-03 0.499D-03 Coeff-Com: 0.878D-03-0.109D-02-0.393D-02-0.200D-02 0.177D-01 0.558D-01 Coeff-Com: -0.137D+00-0.354D+00 0.222D+00 0.120D+01 Coeff: 0.145D-06 0.256D-04-0.584D-05-0.144D-03-0.158D-03 0.499D-03 Coeff: 0.878D-03-0.109D-02-0.393D-02-0.200D-02 0.177D-01 0.558D-01 Coeff: -0.137D+00-0.354D+00 0.222D+00 0.120D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=4.18D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -2953.48242924192 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.92D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2953.48242924192 IErMin=17 ErrMin= 7.92D-09 ErrMax= 7.92D-09 EMaxC= 1.00D-01 BMatC= 3.94D-15 BMatP= 1.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.45D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.46D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.178D-04-0.665D-04-0.846D-04 0.171D-03 0.334D-03-0.157D-03 Coeff-Com: -0.145D-02-0.235D-02-0.183D-02 0.317D-01-0.305D-02-0.835D-01 Coeff-Com: -0.111D+00 0.208D+00 0.963D+00 Coeff: 0.178D-04-0.665D-04-0.846D-04 0.171D-03 0.334D-03-0.157D-03 Coeff: -0.145D-02-0.235D-02-0.183D-02 0.317D-01-0.305D-02-0.835D-01 Coeff: -0.111D+00 0.208D+00 0.963D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=9.07D-08 DE=-1.05D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48242924 A.U. after 17 cycles Convg = 0.4818D-08 -V/T = 2.0039 KE= 2.942100517978D+03 PE=-8.511377444972D+03 EE= 1.882791868307D+03 Leave Link 502 at Sat Feb 6 19:40:32 2010, MaxMem= 33554432 cpu: 25.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:40:32 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 19:40:32 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 19:40:38 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.11671634D-03-1.84506177D+00 7.39291425D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000751426 -0.000757403 0.000115932 2 17 0.000038462 0.000494620 -0.000518595 3 17 0.000144891 -0.000087236 -0.000044014 4 17 0.000114809 0.000142369 -0.000049711 5 6 0.000171627 0.001303475 -0.000067599 6 1 -0.000751996 -0.000154390 -0.000018766 7 1 0.000926394 -0.000226944 0.000077223 8 6 0.000302129 -0.001199613 0.001879356 9 1 0.000340560 0.000315735 -0.000519496 10 1 -0.000535451 0.000169386 -0.000854332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879356 RMS 0.000620883 Leave Link 716 at Sat Feb 6 19:40:38 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 0.000865896 RMS 0.000331999 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 = .33200D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 20 22 21 23 24 25 26 DE= -2.08D-04 DEPred=-2.24D-04 R= 9.25D-01 SS= 1.41D+00 RLast= 7.58D-02 DXNew= 4.5365D-01 2.2741D-01 Trust test= 9.25D-01 RLast= 7.58D-02 DXMaxT set to 2.70D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00582 0.01906 0.02015 0.02634 0.02998 Eigenvalues --- 0.03300 0.04972 0.06078 0.06859 0.08061 Eigenvalues --- 0.09951 0.10916 0.11881 0.15059 0.15234 Eigenvalues --- 0.15896 0.18427 0.21482 0.24537 0.45344 Eigenvalues --- 0.46754 0.47190 0.48261 0.764171000.00000 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=-3.88309007D-05 EMin= 5.81593636D-03 Quartic linear search produced a step of -0.06195. Iteration 1 RMS(Cart)= 0.00383247 RMS(Int)= 0.00002262 Iteration 2 RMS(Cart)= 0.00001823 RMS(Int)= 0.00001444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40752 -0.00070 -0.00157 -0.00468 -0.00624 4.40128 R2 4.26883 -0.00013 -0.00117 -0.00285 -0.00402 4.26481 R3 4.26492 0.00012 -0.00051 0.00116 0.00065 4.26557 R4 3.57196 0.00068 -0.00039 0.01363 0.01324 3.58520 R5 3.66045 -0.00042 -0.00226 0.00151 -0.00075 3.65970 R6 2.04734 0.00061 0.00001 0.00067 0.00068 2.04801 R7 2.04703 0.00081 0.00001 0.00056 0.00057 2.04759 R8 2.68349 -0.00038 0.00038 -0.00199 -0.00160 2.68189 R9 2.04154 0.00061 0.00006 0.00029 0.00035 2.04190 R10 2.04075 0.00087 0.00019 0.00057 0.00076 2.04151 A1 1.67807 -0.00012 0.00072 0.00052 0.00124 1.67930 A2 1.67897 0.00011 0.00005 0.00049 0.00053 1.67950 A3 1.94327 0.00033 -0.00120 0.00058 -0.00062 1.94265 A4 2.70314 0.00020 -0.00078 -0.00158 -0.00237 2.70077 A5 1.75562 0.00028 0.00087 0.00169 0.00255 1.75817 A6 1.57539 0.00016 0.00010 0.00321 0.00332 1.57871 A7 1.76642 -0.00033 0.00060 -0.00131 -0.00072 1.76570 A8 1.57954 -0.00021 0.00021 -0.00283 -0.00262 1.57691 A9 1.92089 -0.00017 0.00064 -0.00736 -0.00672 1.91417 A10 1.92067 -0.00002 0.00060 -0.00685 -0.00625 1.91442 A11 2.02057 0.00028 -0.00068 0.00621 0.00548 2.02604 A12 2.09330 -0.00012 -0.00005 0.00006 -0.00004 2.09327 A13 2.09337 0.00000 0.00063 0.00072 0.00130 2.09467 A14 1.95472 -0.00001 -0.00046 0.00010 -0.00037 1.95435 A15 1.95886 -0.00017 -0.00047 -0.00413 -0.00462 1.95424 A16 2.07067 -0.00011 0.00021 0.00174 0.00195 2.07262 A17 2.06855 0.00025 0.00014 0.00286 0.00301 2.07155 A18 2.04924 -0.00017 0.00000 -0.00356 -0.00358 2.04566 D1 -1.12363 -0.00010 -0.00061 -0.00253 -0.00314 -1.12677 D2 1.12347 0.00012 -0.00054 -0.00522 -0.00577 1.11770 D3 0.63832 -0.00002 0.00023 -0.00107 -0.00083 0.63748 D4 2.88541 0.00020 0.00030 -0.00376 -0.00345 2.88196 D5 -2.89128 -0.00017 -0.00058 -0.00266 -0.00324 -2.89453 D6 -0.64418 0.00005 -0.00051 -0.00535 -0.00587 -0.65005 D7 1.96917 0.00012 0.00007 -0.00459 -0.00452 1.96466 D8 -1.96561 -0.00031 -0.00083 -0.01366 -0.01448 -1.98009 D9 -2.47813 0.00028 0.00154 0.00286 0.00439 -2.47373 D10 -0.12973 -0.00016 0.00065 -0.00622 -0.00557 -0.13530 D11 0.12191 0.00020 -0.00005 0.00148 0.00143 0.12334 D12 2.47031 -0.00023 -0.00094 -0.00760 -0.00853 2.46177 D13 2.69877 0.00011 0.00008 0.00830 0.00838 2.70716 D14 0.02224 0.00025 -0.00073 0.00686 0.00615 0.02838 D15 -0.01694 -0.00040 0.00052 -0.01181 -0.01130 -0.02825 D16 -2.69348 -0.00026 -0.00029 -0.01325 -0.01354 -2.70702 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.010870 0.001800 NO RMS Displacement 0.003835 0.001200 NO Predicted change in Energy=-2.025150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.016635 0.418209 -0.222939 2 17 0 -0.997577 -1.467285 1.144191 3 17 0 -3.198085 0.289204 -0.786820 4 17 0 1.149211 0.290929 -0.845871 5 6 0 -1.010641 2.013880 0.803311 6 1 0 -1.926587 2.081078 1.378697 7 1 0 -0.087809 2.081866 1.367065 8 6 0 -1.020467 2.321226 -0.582167 9 1 0 -0.101837 2.646454 -1.048946 10 1 0 -1.946254 2.645180 -1.035009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.329055 0.000000 3 Cl 2.256840 3.414132 0.000000 4 Cl 2.257240 3.414727 4.347697 0.000000 5 C 1.897207 3.497840 3.207481 3.217658 0.000000 6 H 2.481609 3.675450 3.084961 4.196888 1.083763 7 H 2.481650 3.670671 4.186488 3.103991 1.083541 8 C 1.936629 4.163370 2.985467 2.983144 1.419192 9 H 2.546413 4.747110 3.900268 2.674857 2.157992 10 H 2.546183 4.749870 2.679422 3.893606 2.157158 6 7 8 9 10 6 H 0.000000 7 H 1.838815 0.000000 8 C 2.173410 2.174086 0.000000 9 H 3.089144 2.481142 1.080527 0.000000 10 H 2.478825 3.088867 1.080320 1.844470 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000428 -0.111058 -0.048613 2 17 0 -0.001399 2.174261 0.400623 3 17 0 2.172839 -0.242430 -0.642734 4 17 0 -2.174856 -0.245441 -0.639323 5 6 0 0.008844 -1.128370 1.552757 6 1 0 0.932796 -0.952707 2.091271 7 1 0 -0.905965 -0.948430 2.104849 8 6 0 -0.000559 -1.989041 0.424367 9 1 0 -0.925453 -2.475252 0.149216 10 1 0 0.918977 -2.478149 0.137453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5738138 1.2385241 0.8699871 Leave Link 202 at Sat Feb 6 19:40:38 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.1253799608 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 19:40:38 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:39 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 19:40:39 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:40:39 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.48237604579 DIIS: error= 6.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.48237604579 IErMin= 1 ErrMin= 6.09D-04 ErrMax= 6.09D-04 EMaxC= 1.00D-01 BMatC= 6.33D-05 BMatP= 6.33D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=2.38D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.48243720067 Delta-E= -0.000061154883 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.48243720067 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 3.10D-04 EMaxC= 1.00D-01 BMatC= 6.14D-06 BMatP= 6.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: 0.940D-01 0.906D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.937D-01 0.906D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=9.63D-05 MaxDP=1.07D-03 DE=-6.12D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.48239913379 Delta-E= 0.000038066883 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.48243720067 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 7.84D-05 BMatP= 6.14D-06 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 Coeff-Com: -0.391D-02 0.796D+00 0.208D+00 Coeff-En: 0.000D+00 0.837D+00 0.163D+00 Coeff: -0.872D-03 0.828D+00 0.173D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=6.65D-05 MaxDP=8.86D-04 DE= 3.81D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.48244181287 Delta-E= -0.000042679083 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.48244181287 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 6.14D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.161D-01 0.480D+00 0.102D+00 0.434D+00 Coeff-En: 0.000D+00 0.940D-01 0.000D+00 0.906D+00 Coeff: -0.161D-01 0.480D+00 0.102D+00 0.434D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=3.71D-04 DE=-4.27D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48244391007 Delta-E= -0.000002097201 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48244391007 IErMin= 5 ErrMin= 5.44D-05 ErrMax= 5.44D-05 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.108D+00-0.370D-03-0.411D-01 0.115D+01 Coeff: 0.436D-03-0.108D+00-0.370D-03-0.411D-01 0.115D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=2.79D-04 DE=-2.10D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48244438839 Delta-E= -0.000000478323 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48244438839 IErMin= 6 ErrMin= 3.32D-05 ErrMax= 3.32D-05 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 7.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.104D+00-0.410D-01-0.462D-01 0.228D+00 0.960D+00 Coeff: 0.270D-02-0.104D+00-0.410D-01-0.462D-01 0.228D+00 0.960D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=9.46D-06 MaxDP=1.89D-04 DE=-4.78D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48244460641 Delta-E= -0.000000218017 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48244460641 IErMin= 7 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 9.34D-09 BMatP= 5.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.209D-01-0.246D-01-0.160D-01-0.381D+00 0.587D+00 Coeff-Com: 0.854D+00 Coeff: 0.158D-02-0.209D-01-0.246D-01-0.160D-01-0.381D+00 0.587D+00 Coeff: 0.854D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=1.67D-04 DE=-2.18D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48244469550 Delta-E= -0.000000089087 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48244469550 IErMin= 8 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 9.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-03 0.316D-01 0.173D-01-0.592D-02-0.236D+00-0.132D+00 Coeff-Com: 0.330D+00 0.996D+00 Coeff: -0.494D-03 0.316D-01 0.173D-01-0.592D-02-0.236D+00-0.132D+00 Coeff: 0.330D+00 0.996D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=1.04D-04 DE=-8.91D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48244472210 Delta-E= -0.000000026606 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48244472210 IErMin= 9 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 9.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.224D-02 0.308D-03 0.298D-02 0.368D-01-0.490D-01 Coeff-Com: -0.956D-01 0.183D-02 0.110D+01 Coeff: -0.159D-03 0.224D-02 0.308D-03 0.298D-02 0.368D-01-0.490D-01 Coeff: -0.956D-01 0.183D-02 0.110D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=9.45D-07 MaxDP=1.71D-05 DE=-2.66D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48244472304 Delta-E= -0.000000000933 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48244472304 IErMin=10 ErrMin= 5.54D-07 ErrMax= 5.54D-07 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04-0.224D-02-0.152D-02 0.185D-02 0.414D-01-0.121D-01 Coeff-Com: -0.740D-01-0.990D-01 0.496D+00 0.650D+00 Coeff: -0.230D-04-0.224D-02-0.152D-02 0.185D-02 0.414D-01-0.121D-01 Coeff: -0.740D-01-0.990D-01 0.496D+00 0.650D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.48D-06 DE=-9.33D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48244472307 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48244472307 IErMin=11 ErrMin= 3.53D-07 ErrMax= 3.53D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-04-0.166D-02-0.578D-03-0.120D-03 0.124D-01 0.370D-02 Coeff-Com: -0.124D-01-0.493D-01 0.117D-01 0.264D+00 0.772D+00 Coeff: 0.275D-04-0.166D-02-0.578D-03-0.120D-03 0.124D-01 0.370D-02 Coeff: -0.124D-01-0.493D-01 0.117D-01 0.264D+00 0.772D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=8.11D-08 MaxDP=8.18D-07 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48244472309 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.53D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.48244472309 IErMin=12 ErrMin= 8.53D-08 ErrMax= 8.53D-08 EMaxC= 1.00D-01 BMatC= 9.57D-13 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.323D-03 0.471D-04-0.442D-03-0.133D-02 0.319D-02 Coeff-Com: 0.688D-02-0.560D-02-0.675D-01 0.883D-02 0.312D+00 0.744D+00 Coeff: 0.140D-04-0.323D-03 0.471D-04-0.442D-03-0.133D-02 0.319D-02 Coeff: 0.688D-02-0.560D-02-0.675D-01 0.883D-02 0.312D+00 0.744D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=3.16D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48244472310 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.48244472310 IErMin=13 ErrMin= 5.07D-08 ErrMax= 5.07D-08 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 9.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-05 0.286D-03 0.795D-04-0.351D-04-0.255D-02-0.243D-03 Coeff-Com: 0.342D-02 0.872D-02-0.123D-01-0.502D-01-0.109D+00 0.143D+00 Coeff-Com: 0.102D+01 Coeff: -0.287D-05 0.286D-03 0.795D-04-0.351D-04-0.255D-02-0.243D-03 Coeff: 0.342D-02 0.872D-02-0.123D-01-0.502D-01-0.109D+00 0.143D+00 Coeff: 0.102D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.91D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.48244472310 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.48244472310 IErMin=14 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 6.02D-15 BMatP= 1.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-06 0.109D-05-0.768D-05 0.285D-04 0.296D-03-0.256D-03 Coeff-Com: -0.583D-03-0.559D-03 0.538D-02 0.395D-02-0.433D-02-0.636D-01 Coeff-Com: -0.915D-01 0.115D+01 Coeff: -0.718D-06 0.109D-05-0.768D-05 0.285D-04 0.296D-03-0.256D-03 Coeff: -0.583D-03-0.559D-03 0.538D-02 0.395D-02-0.433D-02-0.636D-01 Coeff: -0.915D-01 0.115D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=6.85D-09 MaxDP=1.16D-07 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48244472 A.U. after 14 cycles Convg = 0.6847D-08 -V/T = 2.0039 KE= 2.942102426879D+03 PE=-8.511641894218D+03 EE= 1.882931642655D+03 Leave Link 502 at Sat Feb 6 19:41:00 2010, MaxMem= 33554432 cpu: 20.7 (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 19:41:00 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 19:41:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:41:05 2010, MaxMem= 33554432 cpu: 5.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.40545647D-03-1.84155159D+00 7.43447135D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000014667 0.000509404 0.000749604 2 17 0.000015899 0.000102112 -0.000236171 3 17 -0.000167544 0.000008617 -0.000119373 4 17 0.000179802 -0.000059102 -0.000014321 5 6 -0.000131578 -0.000669566 -0.001018349 6 1 -0.000301149 0.000118217 0.000108777 7 1 0.000515396 0.000168347 0.000122648 8 6 0.000049903 -0.000777021 0.000949284 9 1 0.000340338 0.000251473 -0.000215705 10 1 -0.000515734 0.000347517 -0.000326394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018349 RMS 0.000413156 Leave Link 716 at Sat Feb 6 19:41:05 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000684288 RMS 0.000211471 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 = .21147D-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 20 22 21 23 24 25 26 27 DE= -1.55D-05 DEPred=-2.03D-05 R= 7.64D-01 SS= 1.41D+00 RLast= 3.61D-02 DXNew= 4.5365D-01 1.0843D-01 Trust test= 7.64D-01 RLast= 3.61D-02 DXMaxT set to 2.70D-01 Eigenvalues --- 0.00619 0.01963 0.02476 0.02761 0.03179 Eigenvalues --- 0.03317 0.04861 0.05591 0.06407 0.07845 Eigenvalues --- 0.09931 0.10752 0.12387 0.14981 0.15718 Eigenvalues --- 0.15917 0.18495 0.21626 0.24758 0.45646 Eigenvalues --- 0.46777 0.47232 0.48307 0.712651000.00000 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 RFO step: Lambda=-4.03957813D-06. DIIS coeffs: 0.80910 0.19090 Iteration 1 RMS(Cart)= 0.00376133 RMS(Int)= 0.00001843 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.40128 -0.00022 0.00119 -0.00595 -0.00476 4.39652 R2 4.26481 0.00019 0.00077 0.00036 0.00113 4.26594 R3 4.26557 0.00018 -0.00012 0.00160 0.00148 4.26705 R4 3.58520 -0.00053 -0.00253 -0.00177 -0.00430 3.58090 R5 3.65970 -0.00013 0.00014 0.00029 0.00044 3.66013 R6 2.04801 0.00032 -0.00013 0.00056 0.00043 2.04844 R7 2.04759 0.00051 -0.00011 0.00083 0.00072 2.04831 R8 2.68189 -0.00045 0.00031 -0.00036 -0.00006 2.68183 R9 2.04190 0.00046 -0.00007 0.00070 0.00063 2.04253 R10 2.04151 0.00068 -0.00014 0.00115 0.00101 2.04252 A1 1.67930 0.00000 -0.00024 -0.00197 -0.00220 1.67711 A2 1.67950 -0.00012 -0.00010 -0.00045 -0.00057 1.67894 A3 1.94265 0.00028 0.00012 0.00594 0.00606 1.94871 A4 2.70077 0.00022 0.00045 0.00600 0.00645 2.70722 A5 1.75817 0.00005 -0.00049 0.00049 0.00001 1.75819 A6 1.57871 -0.00004 -0.00063 -0.00104 -0.00166 1.57705 A7 1.76570 -0.00001 0.00014 -0.00129 -0.00116 1.76454 A8 1.57691 0.00007 0.00050 0.00028 0.00077 1.57768 A9 1.91417 -0.00002 0.00128 -0.00027 0.00101 1.91518 A10 1.91442 -0.00003 0.00119 0.00019 0.00139 1.91581 A11 2.02604 0.00009 -0.00105 0.00217 0.00112 2.02717 A12 2.09327 -0.00012 0.00001 -0.00185 -0.00182 2.09144 A13 2.09467 -0.00004 -0.00025 -0.00098 -0.00123 2.09344 A14 1.95435 0.00006 0.00007 0.00327 0.00334 1.95769 A15 1.95424 0.00012 0.00088 0.00216 0.00304 1.95727 A16 2.07262 -0.00004 -0.00037 0.00011 -0.00026 2.07236 A17 2.07155 0.00012 -0.00057 0.00121 0.00063 2.07219 A18 2.04566 -0.00011 0.00068 -0.00324 -0.00256 2.04310 D1 -1.12677 -0.00005 0.00060 0.00068 0.00126 -1.12551 D2 1.11770 0.00004 0.00110 0.00342 0.00451 1.12221 D3 0.63748 0.00005 0.00016 0.00031 0.00047 0.63795 D4 2.88196 0.00013 0.00066 0.00306 0.00372 2.88568 D5 -2.89453 0.00001 0.00062 0.00008 0.00070 -2.89382 D6 -0.65005 0.00009 0.00112 0.00283 0.00395 -0.64610 D7 1.96466 0.00000 0.00086 0.00427 0.00515 1.96980 D8 -1.98009 0.00002 0.00276 0.00477 0.00755 -1.97254 D9 -2.47373 0.00004 -0.00084 0.00083 -0.00001 -2.47375 D10 -0.13530 0.00006 0.00106 0.00133 0.00239 -0.13291 D11 0.12334 -0.00001 -0.00027 0.00120 0.00092 0.12426 D12 2.46177 0.00001 0.00163 0.00170 0.00333 2.46510 D13 2.70716 -0.00014 -0.00160 -0.00400 -0.00559 2.70156 D14 0.02838 -0.00005 -0.00117 0.00132 0.00015 0.02853 D15 -0.02825 0.00003 0.00216 -0.00265 -0.00049 -0.02873 D16 -2.70702 0.00012 0.00258 0.00267 0.00525 -2.70177 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.011772 0.001800 NO RMS Displacement 0.003765 0.001200 NO Predicted change in Energy=-6.285943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.015906 0.417695 -0.219567 2 17 0 -1.000444 -1.471578 1.138072 3 17 0 -3.197711 0.288851 -0.784509 4 17 0 1.151550 0.289960 -0.839641 5 6 0 -1.009545 2.013295 0.802583 6 1 0 -1.925396 2.082784 1.378274 7 1 0 -0.085472 2.084954 1.364580 8 6 0 -1.021639 2.320152 -0.582955 9 1 0 -0.104211 2.648814 -1.050463 10 1 0 -1.947907 2.645813 -1.034860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.326537 0.000000 3 Cl 2.257439 3.409312 0.000000 4 Cl 2.258024 3.412542 4.349610 0.000000 5 C 1.894933 3.500995 3.206343 3.215138 0.000000 6 H 2.480482 3.680587 3.084577 4.195350 1.083989 7 H 2.480924 3.679320 4.186956 3.100132 1.083922 8 C 1.936860 4.164084 2.983639 2.985015 1.419163 9 H 2.549405 4.750847 3.899988 2.680591 2.158077 10 H 2.549086 4.751024 2.679544 3.898049 2.157962 6 7 8 9 10 6 H 0.000000 7 H 1.839976 0.000000 8 C 2.172450 2.173619 0.000000 9 H 3.088020 2.480065 1.080859 0.000000 10 H 2.478049 3.088777 1.080855 1.843765 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000994 -0.110598 -0.046872 2 17 0 0.002767 2.172391 0.401148 3 17 0 2.172945 -0.241722 -0.640865 4 17 0 -2.176663 -0.239519 -0.637225 5 6 0 0.006008 -1.135877 1.546716 6 1 0 0.929605 -0.964943 2.087810 7 1 0 -0.910335 -0.961549 2.098813 8 6 0 -0.000920 -1.991670 0.414641 9 1 0 -0.924764 -2.479578 0.137664 10 1 0 0.918975 -2.481445 0.128006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5764070 1.2392705 0.8695370 Leave Link 202 at Sat Feb 6 19:41:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.2754624290 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 19:41:06 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:06 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:41:06 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:41:06 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. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.48240729957 DIIS: error= 5.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.48240729957 IErMin= 1 ErrMin= 5.17D-04 ErrMax= 5.17D-04 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 3.82D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.29D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.48244716094 Delta-E= -0.000039861365 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.48244716094 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 3.82D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: 0.277D-01 0.972D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.277D-01 0.972D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=6.95D-05 MaxDP=9.59D-04 DE=-3.99D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.48242592640 Delta-E= 0.000021234538 Rises=F Damp=F DIIS: error= 9.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.48244716094 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 9.13D-04 EMaxC= 1.00D-01 BMatC= 4.39D-05 BMatP= 2.05D-06 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: -0.215D-01 0.850D+00 0.171D+00 Coeff-En: 0.000D+00 0.871D+00 0.129D+00 Coeff: -0.535D-02 0.866D+00 0.140D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=5.53D-04 DE= 2.12D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.48244932096 Delta-E= -0.000023394558 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.48244932096 IErMin= 4 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 2.05D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.116D-01 0.276D+00-0.735D-01 0.809D+00 Coeff-En: 0.000D+00 0.319D-01 0.000D+00 0.968D+00 Coeff: -0.116D-01 0.276D+00-0.734D-01 0.809D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.36D-04 DE=-2.34D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48245014233 Delta-E= -0.000000821372 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48245014233 IErMin= 5 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.150D+00-0.108D+00 0.450D+00 0.807D+00 Coeff: 0.157D-02-0.150D+00-0.108D+00 0.450D+00 0.807D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=7.44D-06 MaxDP=6.25D-05 DE=-8.21D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48245026721 Delta-E= -0.000000124880 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48245026721 IErMin= 6 ErrMin= 6.95D-06 ErrMax= 6.95D-06 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.793D-01-0.326D-01 0.107D+00 0.286D+00 0.717D+00 Coeff: 0.154D-02-0.793D-01-0.326D-01 0.107D+00 0.286D+00 0.717D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=2.50D-05 DE=-1.25D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48245028089 Delta-E= -0.000000013679 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48245028089 IErMin= 7 ErrMin= 5.12D-06 ErrMax= 5.12D-06 EMaxC= 1.00D-01 BMatC= 8.50D-10 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03 0.126D-01 0.188D-01-0.824D-01-0.121D+00 0.219D+00 Coeff-Com: 0.952D+00 Coeff: 0.105D-03 0.126D-01 0.188D-01-0.824D-01-0.121D+00 0.219D+00 Coeff: 0.952D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.71D-05 DE=-1.37D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48245028771 Delta-E= -0.000000006818 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48245028771 IErMin= 8 ErrMin= 3.13D-06 ErrMax= 3.13D-06 EMaxC= 1.00D-01 BMatC= 4.21D-10 BMatP= 8.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.182D-01 0.913D-02-0.416D-01-0.864D-01-0.666D-01 Coeff-Com: 0.276D+00 0.892D+00 Coeff: -0.246D-03 0.182D-01 0.913D-02-0.416D-01-0.864D-01-0.666D-01 Coeff: 0.276D+00 0.892D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=1.67D-05 DE=-6.82D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48245029013 Delta-E= -0.000000002426 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48245029013 IErMin= 9 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 8.35D-11 BMatP= 4.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.850D-03-0.615D-02 0.265D-01 0.295D-01-0.132D+00 Coeff-Com: -0.369D+00 0.336D+00 0.112D+01 Coeff: -0.162D-03 0.850D-03-0.615D-02 0.265D-01 0.295D-01-0.132D+00 Coeff: -0.369D+00 0.336D+00 0.112D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=1.69D-05 DE=-2.43D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48245029128 Delta-E= -0.000000001151 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48245029128 IErMin=10 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 8.85D-11 BMatP= 8.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04-0.325D-02-0.229D-02 0.145D-01 0.246D-01-0.309D-01 Coeff-Com: -0.172D+00-0.865D-01 0.411D+00 0.845D+00 Coeff: -0.119D-04-0.325D-02-0.229D-02 0.145D-01 0.246D-01-0.309D-01 Coeff: -0.172D+00-0.865D-01 0.411D+00 0.845D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=5.94D-06 DE=-1.15D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48245029148 Delta-E= -0.000000000199 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48245029148 IErMin=11 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 7.05D-12 BMatP= 8.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-04-0.231D-02-0.535D-03 0.448D-02 0.985D-02 0.788D-02 Coeff-Com: -0.312D-01-0.125D+00 0.159D-01 0.446D+00 0.675D+00 Coeff: 0.301D-04-0.231D-02-0.535D-03 0.448D-02 0.985D-02 0.788D-02 Coeff: -0.312D-01-0.125D+00 0.159D-01 0.446D+00 0.675D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=2.26D-06 DE=-1.99D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48245029151 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.48245029151 IErMin=12 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 7.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-05 0.685D-03 0.603D-03-0.433D-02-0.700D-02 0.133D-01 Coeff-Com: 0.547D-01-0.181D-01-0.118D+00-0.131D+00 0.196D+00 0.101D+01 Coeff: 0.884D-05 0.685D-03 0.603D-03-0.433D-02-0.700D-02 0.133D-01 Coeff: 0.547D-01-0.181D-01-0.118D+00-0.131D+00 0.196D+00 0.101D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=7.30D-08 MaxDP=8.74D-07 DE=-2.50D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48245029153 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.48245029153 IErMin=13 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 5.91D-13 BMatP= 3.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-05 0.493D-03 0.342D-03-0.158D-02-0.227D-02 0.413D-03 Coeff-Com: 0.138D-01 0.131D-01-0.198D-01-0.754D-01-0.779D-01 0.167D+00 Coeff-Com: 0.981D+00 Coeff: -0.380D-05 0.493D-03 0.342D-03-0.158D-02-0.227D-02 0.413D-03 Coeff: 0.138D-01 0.131D-01-0.198D-01-0.754D-01-0.779D-01 0.167D+00 Coeff: 0.981D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=2.35D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.48245029154 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.80D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.48245029154 IErMin=14 ErrMin= 7.80D-09 ErrMax= 7.80D-09 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 5.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-05 0.245D-03 0.165D-03-0.653D-03-0.930D-03-0.474D-03 Coeff-Com: 0.458D-02 0.822D-02-0.447D-02-0.325D-01-0.533D-01 0.265D-01 Coeff-Com: 0.508D+00 0.545D+00 Coeff: -0.292D-05 0.245D-03 0.165D-03-0.653D-03-0.930D-03-0.474D-03 Coeff: 0.458D-02 0.822D-02-0.447D-02-0.325D-01-0.533D-01 0.265D-01 Coeff: 0.508D+00 0.545D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=4.69D-08 DE=-1.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48245029 A.U. after 14 cycles Convg = 0.3560D-08 -V/T = 2.0039 KE= 2.942102165305D+03 PE=-8.511941107684D+03 EE= 1.883081029658D+03 Leave Link 502 at Sat Feb 6 19:41:26 2010, MaxMem= 33554432 cpu: 19.8 (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 19:41:27 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 19:41:27 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 19:41:32 2010, MaxMem= 33554432 cpu: 5.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.22937512D-03-1.84156251D+00 7.41152906D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000058417 0.000371833 -0.000033988 2 17 0.000067834 -0.000161782 0.000028945 3 17 -0.000140266 0.000017806 -0.000082967 4 17 0.000026259 0.000058202 0.000040496 5 6 -0.000143483 -0.000060807 -0.000567275 6 1 -0.000099474 0.000012671 0.000180416 7 1 0.000221168 0.000067733 0.000087055 8 6 0.000129897 -0.000191879 0.000629958 9 1 0.000291727 -0.000082484 -0.000155791 10 1 -0.000295247 -0.000031293 -0.000126848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629958 RMS 0.000210378 Leave Link 716 at Sat Feb 6 19:41:33 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 0.000310623 RMS 0.000121315 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 = .12131D-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 20 22 21 23 24 25 26 27 28 DE= -5.57D-06 DEPred=-6.29D-06 R= 8.86D-01 SS= 1.41D+00 RLast= 1.96D-02 DXNew= 4.5365D-01 5.8775D-02 Trust test= 8.86D-01 RLast= 1.96D-02 DXMaxT set to 2.70D-01 Eigenvalues --- 0.00597 0.02041 0.02501 0.02988 0.03242 Eigenvalues --- 0.03312 0.04741 0.05202 0.06683 0.07814 Eigenvalues --- 0.10476 0.10763 0.12192 0.15053 0.15551 Eigenvalues --- 0.16626 0.18485 0.22495 0.25172 0.46117 Eigenvalues --- 0.46787 0.47166 0.47887 0.622771000.00000 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 RFO step: Lambda=-1.20641695D-06. DIIS coeffs: 1.00540 0.00870 -0.01410 Iteration 1 RMS(Cart)= 0.00213016 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.39652 0.00015 -0.00011 0.00081 0.00069 4.39721 R2 4.26594 0.00015 -0.00005 0.00152 0.00147 4.26741 R3 4.26705 0.00001 0.00002 0.00027 0.00029 4.26733 R4 3.58090 0.00000 0.00016 -0.00053 -0.00036 3.58054 R5 3.66013 -0.00031 -0.00001 -0.00074 -0.00075 3.65938 R6 2.04844 0.00018 0.00001 0.00018 0.00020 2.04864 R7 2.04831 0.00024 0.00001 0.00047 0.00048 2.04880 R8 2.68183 -0.00027 -0.00002 -0.00017 -0.00019 2.68164 R9 2.04253 0.00029 0.00001 0.00047 0.00048 2.04301 R10 2.04252 0.00030 0.00002 0.00059 0.00061 2.04313 A1 1.67711 0.00002 0.00001 -0.00010 -0.00010 1.67701 A2 1.67894 0.00001 0.00000 -0.00081 -0.00080 1.67813 A3 1.94871 0.00016 0.00002 0.00158 0.00160 1.95032 A4 2.70722 0.00011 0.00000 0.00167 0.00167 2.70889 A5 1.75819 0.00000 0.00004 0.00006 0.00009 1.75828 A6 1.57705 -0.00001 0.00004 -0.00064 -0.00060 1.57644 A7 1.76454 -0.00013 -0.00002 -0.00197 -0.00199 1.76256 A8 1.57768 -0.00011 -0.00003 -0.00016 -0.00020 1.57749 A9 1.91518 0.00008 -0.00009 0.00028 0.00019 1.91537 A10 1.91581 0.00001 -0.00008 0.00011 0.00003 1.91584 A11 2.02717 -0.00004 0.00008 0.00029 0.00037 2.02754 A12 2.09144 0.00007 -0.00001 0.00097 0.00096 2.09240 A13 2.09344 -0.00003 0.00001 -0.00146 -0.00144 2.09199 A14 1.95769 -0.00014 0.00001 -0.00073 -0.00072 1.95697 A15 1.95727 -0.00008 -0.00005 -0.00061 -0.00065 1.95662 A16 2.07236 -0.00003 0.00003 0.00061 0.00064 2.07300 A17 2.07219 -0.00002 0.00005 0.00099 0.00104 2.07323 A18 2.04310 0.00009 -0.00006 -0.00064 -0.00070 2.04240 D1 -1.12551 0.00000 -0.00004 0.00162 0.00158 -1.12393 D2 1.12221 0.00002 -0.00006 0.00229 0.00223 1.12445 D3 0.63795 0.00006 -0.00001 0.00196 0.00195 0.63990 D4 2.88568 0.00008 -0.00003 0.00263 0.00260 2.88828 D5 -2.89382 0.00000 -0.00004 0.00295 0.00291 -2.89091 D6 -0.64610 0.00002 -0.00006 0.00363 0.00356 -0.64253 D7 1.96980 -0.00003 -0.00004 0.00235 0.00231 1.97211 D8 -1.97254 -0.00010 -0.00016 0.00014 -0.00002 -1.97256 D9 -2.47375 0.00006 0.00006 0.00166 0.00172 -2.47202 D10 -0.13291 -0.00001 -0.00007 -0.00054 -0.00061 -0.13351 D11 0.12426 0.00011 0.00003 0.00367 0.00370 0.12796 D12 2.46510 0.00004 -0.00010 0.00147 0.00137 2.46646 D13 2.70156 0.00006 0.00009 0.00102 0.00111 2.70267 D14 0.02853 -0.00006 0.00009 -0.00103 -0.00095 0.02758 D15 -0.02873 0.00008 -0.00016 0.00148 0.00132 -0.02741 D16 -2.70177 -0.00005 -0.00016 -0.00057 -0.00073 -2.70250 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.008356 0.001800 NO RMS Displacement 0.002130 0.001200 NO Predicted change in Energy=-1.597349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:33 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 -1.016262 0.417965 -0.219269 2 17 0 -1.001166 -1.473676 1.135702 3 17 0 -3.198806 0.290046 -0.784667 4 17 0 1.152610 0.291655 -0.835220 5 6 0 -1.009111 2.013484 0.802644 6 1 0 -1.924121 2.082741 1.379894 7 1 0 -0.083708 2.086024 1.362829 8 6 0 -1.022239 2.319977 -0.582861 9 1 0 -0.105048 2.647744 -1.052052 10 1 0 -1.948832 2.644778 -1.035487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.326904 0.000000 3 Cl 2.258215 3.410008 0.000000 4 Cl 2.258175 3.411697 4.351710 0.000000 5 C 1.894740 3.503038 3.206955 3.212527 0.000000 6 H 2.480526 3.682333 3.086082 4.192969 1.084093 7 H 2.480950 3.683040 4.188211 3.095102 1.084177 8 C 1.936462 4.164818 2.983084 2.984584 1.419062 9 H 2.548677 4.751358 3.898919 2.679529 2.158591 10 H 2.548449 4.751189 2.677706 3.898235 2.158781 6 7 8 9 10 6 H 0.000000 7 H 1.840495 0.000000 8 C 2.173035 2.172852 0.000000 9 H 3.089113 2.479442 1.081115 0.000000 10 H 2.480033 3.089144 1.081176 1.843860 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000713 -0.110639 -0.047099 2 17 0 0.000691 2.172806 0.400515 3 17 0 2.174870 -0.240027 -0.638396 4 17 0 -2.176839 -0.240350 -0.636172 5 6 0 0.004307 -1.138029 1.544907 6 1 0 0.926201 -0.966100 2.088791 7 1 0 -0.914284 -0.966814 2.094737 8 6 0 0.000710 -1.991997 0.411566 9 1 0 -0.922097 -2.480270 0.130807 10 1 0 0.921752 -2.480070 0.124500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5771675 1.2391631 0.8688641 Leave Link 202 at Sat Feb 6 19:41:33 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.2213381505 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 19:41:33 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:33 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:41:33 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:41:34 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.48244346706 DIIS: error= 2.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.48244346706 IErMin= 1 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 8.03D-06 BMatP= 8.03D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=4.97D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.48245164635 Delta-E= -0.000008179287 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.48245164635 IErMin= 2 ErrMin= 6.20D-05 ErrMax= 6.20D-05 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 8.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02 0.998D+00 Coeff: 0.214D-02 0.998D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=2.67D-04 DE=-8.18D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.48244933891 Delta-E= 0.000002307434 Rises=F Damp=F DIIS: error= 3.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.48245164635 IErMin= 2 ErrMin= 6.20D-05 ErrMax= 3.08D-04 EMaxC= 1.00D-01 BMatC= 4.88D-06 BMatP= 2.37D-07 IDIUse=3 WtCom= 3.63D-01 WtEn= 6.37D-01 Coeff-Com: -0.254D-01 0.851D+00 0.174D+00 Coeff-En: 0.000D+00 0.873D+00 0.127D+00 Coeff: -0.923D-02 0.865D+00 0.144D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.97D-04 DE= 2.31D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.48245194925 Delta-E= -0.000002610336 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.48245194925 IErMin= 4 ErrMin= 3.55D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 7.23D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.253D+00-0.382D-01 0.796D+00 Coeff: -0.104D-01 0.253D+00-0.382D-01 0.796D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=5.15D-05 DE=-2.61D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48245202209 Delta-E= -0.000000072835 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48245202209 IErMin= 5 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 7.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.120D+00-0.883D-01 0.494D+00 0.712D+00 Coeff: 0.181D-02-0.120D+00-0.883D-01 0.494D+00 0.712D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=5.42D-05 DE=-7.28D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48245205615 Delta-E= -0.000000034062 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48245205615 IErMin= 6 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 8.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.702D-01-0.208D-01-0.531D-01 0.779D-01 0.106D+01 Coeff: 0.230D-02-0.702D-01-0.208D-01-0.531D-01 0.779D-01 0.106D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=5.21D-05 DE=-3.41D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48245207309 Delta-E= -0.000000016945 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48245207309 IErMin= 7 ErrMin= 4.33D-06 ErrMax= 4.33D-06 EMaxC= 1.00D-01 BMatC= 8.68D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.383D-01 0.534D-01-0.315D+00-0.362D+00 0.416D+00 Coeff-Com: 0.117D+01 Coeff: -0.139D-03 0.383D-01 0.534D-01-0.315D+00-0.362D+00 0.416D+00 Coeff: 0.117D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=5.74D-05 DE=-1.69D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48245208215 Delta-E= -0.000000009053 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48245208215 IErMin= 8 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 8.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-03 0.293D-01 0.273D-01-0.119D+00-0.146D+00-0.327D-01 Coeff-Com: 0.463D+00 0.778D+00 Coeff: -0.536D-03 0.293D-01 0.273D-01-0.119D+00-0.146D+00-0.327D-01 Coeff: 0.463D+00 0.778D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=8.93D-07 MaxDP=1.47D-05 DE=-9.05D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48245208290 Delta-E= -0.000000000752 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48245208290 IErMin= 9 ErrMin= 5.23D-07 ErrMax= 5.23D-07 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.316D-02-0.466D-02 0.411D-01 0.411D-01-0.145D+00 Coeff-Com: -0.136D+00 0.392D+00 0.810D+00 Coeff: -0.241D-03 0.316D-02-0.466D-02 0.411D-01 0.411D-01-0.145D+00 Coeff: -0.136D+00 0.392D+00 0.810D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=6.38D-06 DE=-7.52D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48245208307 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48245208307 IErMin=10 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 4.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-04-0.344D-02-0.571D-02 0.271D-01 0.251D-01-0.203D-01 Coeff-Com: -0.100D+00-0.403D-01 0.204D+00 0.913D+00 Coeff: 0.151D-04-0.344D-02-0.571D-02 0.271D-01 0.251D-01-0.203D-01 Coeff: -0.100D+00-0.403D-01 0.204D+00 0.913D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.75D-06 DE=-1.72D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48245208309 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48245208309 IErMin=11 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 4.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-04-0.150D-02-0.116D-02 0.573D-02 0.534D-02 0.489D-02 Coeff-Com: -0.237D-01-0.464D-01 0.428D-02 0.299D+00 0.754D+00 Coeff: 0.256D-04-0.150D-02-0.116D-02 0.573D-02 0.534D-02 0.489D-02 Coeff: -0.237D-01-0.464D-01 0.428D-02 0.299D+00 0.754D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=2.39D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48245208307 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2953.48245208309 IErMin=12 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 9.70D-14 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-05 0.131D-03 0.818D-03-0.357D-02-0.359D-02 0.719D-02 Coeff-Com: 0.117D-01-0.109D-01-0.437D-01-0.583D-01 0.324D+00 0.776D+00 Coeff: 0.710D-05 0.131D-03 0.818D-03-0.357D-02-0.359D-02 0.719D-02 Coeff: 0.117D-01-0.109D-01-0.437D-01-0.583D-01 0.324D+00 0.776D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.34D-07 DE= 1.46D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48245208307 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -2953.48245208309 IErMin=13 ErrMin= 2.99D-08 ErrMax= 2.99D-08 EMaxC= 1.00D-01 BMatC= 5.21D-14 BMatP= 9.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-05 0.314D-03 0.274D-03-0.161D-02-0.186D-02 0.898D-03 Coeff-Com: 0.622D-02 0.706D-02-0.115D-01-0.673D-01-0.717D-01 0.189D+00 Coeff-Com: 0.950D+00 Coeff: -0.321D-05 0.314D-03 0.274D-03-0.161D-02-0.186D-02 0.898D-03 Coeff: 0.622D-02 0.706D-02-0.115D-01-0.673D-01-0.717D-01 0.189D+00 Coeff: 0.950D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=6.51D-08 DE= 4.55D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48245208 A.U. after 13 cycles Convg = 0.6041D-08 -V/T = 2.0039 KE= 2.942100885370D+03 PE=-8.511831998861D+03 EE= 1.883027323258D+03 Leave Link 502 at Sat Feb 6 19:41:52 2010, MaxMem= 33554432 cpu: 18.0 (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 19:41:52 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 19:41:52 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:41:58 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.73263149D-03-1.84307965D+00 7.37997755D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000105344 0.000158323 0.000061209 2 17 0.000040375 -0.000114073 -0.000006678 3 17 -0.000014340 -0.000006482 -0.000059309 4 17 -0.000010500 0.000051022 -0.000002430 5 6 0.000074513 0.000009159 -0.000463755 6 1 -0.000043494 0.000051852 0.000094510 7 1 0.000021178 0.000020153 0.000084271 8 6 -0.000005631 -0.000041993 0.000205605 9 1 0.000172992 -0.000068950 0.000023321 10 1 -0.000129748 -0.000059012 0.000063256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463755 RMS 0.000116457 Leave Link 716 at Sat Feb 6 19:41:58 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 0.000272440 RMS 0.000076690 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 = .76690D-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 20 22 21 23 24 25 26 27 28 29 DE= -1.79D-06 DEPred=-1.60D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 9.42D-03 DXNew= 4.5365D-01 2.8248D-02 Trust test= 1.12D+00 RLast= 9.42D-03 DXMaxT set to 2.70D-01 Eigenvalues --- 0.00560 0.02072 0.02523 0.02970 0.03108 Eigenvalues --- 0.03398 0.03949 0.05788 0.07404 0.07778 Eigenvalues --- 0.10127 0.10797 0.12400 0.14868 0.15162 Eigenvalues --- 0.17221 0.18582 0.20750 0.24672 0.43181 Eigenvalues --- 0.46793 0.47320 0.48650 0.583051000.00000 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 RFO step: Lambda=-6.23626784D-07. DIIS coeffs: 1.39988 -0.32033 -0.07058 -0.00897 Iteration 1 RMS(Cart)= 0.00225438 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.39721 0.00009 -0.00016 0.00019 0.00004 4.39725 R2 4.26741 0.00003 0.00064 0.00027 0.00091 4.26831 R3 4.26733 -0.00001 0.00024 -0.00001 0.00023 4.26757 R4 3.58054 0.00004 -0.00037 0.00035 -0.00002 3.58052 R5 3.65938 -0.00015 -0.00027 0.00036 0.00009 3.65947 R6 2.04864 0.00009 0.00012 0.00014 0.00026 2.04890 R7 2.04880 0.00006 0.00026 0.00007 0.00033 2.04912 R8 2.68164 -0.00027 -0.00010 -0.00057 -0.00067 2.68097 R9 2.04301 0.00012 0.00025 0.00023 0.00048 2.04349 R10 2.04313 0.00007 0.00033 0.00014 0.00047 2.04360 A1 1.67701 0.00000 -0.00020 0.00008 -0.00012 1.67689 A2 1.67813 0.00001 -0.00036 -0.00007 -0.00043 1.67771 A3 1.95032 0.00017 0.00112 0.00237 0.00349 1.95380 A4 2.70889 0.00010 0.00116 0.00212 0.00328 2.71217 A5 1.75828 0.00005 0.00006 0.00061 0.00067 1.75895 A6 1.57644 0.00002 -0.00034 -0.00030 -0.00064 1.57580 A7 1.76256 -0.00009 -0.00089 -0.00093 -0.00182 1.76073 A8 1.57749 -0.00007 -0.00004 -0.00058 -0.00062 1.57686 A9 1.91537 0.00006 0.00010 0.00047 0.00057 1.91594 A10 1.91584 0.00002 0.00007 0.00006 0.00013 1.91596 A11 2.02754 -0.00005 0.00029 -0.00024 0.00005 2.02759 A12 2.09240 0.00001 0.00024 -0.00032 -0.00008 2.09232 A13 2.09199 0.00002 -0.00066 0.00030 -0.00037 2.09162 A14 1.95697 -0.00010 -0.00002 -0.00062 -0.00064 1.95633 A15 1.95662 -0.00005 -0.00006 -0.00040 -0.00046 1.95616 A16 2.07300 -0.00008 0.00025 -0.00022 0.00003 2.07303 A17 2.07323 -0.00003 0.00049 -0.00039 0.00011 2.07333 A18 2.04240 0.00012 -0.00052 0.00090 0.00038 2.04278 D1 -1.12393 -0.00001 0.00070 -0.00021 0.00049 -1.12344 D2 1.12445 -0.00002 0.00120 -0.00012 0.00108 1.12553 D3 0.63990 0.00005 0.00081 0.00080 0.00161 0.64151 D4 2.88828 0.00004 0.00130 0.00089 0.00220 2.89048 D5 -2.89091 -0.00004 0.00119 -0.00038 0.00082 -2.89009 D6 -0.64253 -0.00005 0.00169 -0.00028 0.00140 -0.64113 D7 1.97211 -0.00005 0.00129 0.00046 0.00175 1.97387 D8 -1.97256 -0.00002 0.00046 0.00079 0.00125 -1.97131 D9 -2.47202 0.00004 0.00073 0.00127 0.00199 -2.47003 D10 -0.13351 0.00007 -0.00010 0.00159 0.00149 -0.13203 D11 0.12796 0.00001 0.00156 0.00063 0.00220 0.13015 D12 2.46646 0.00003 0.00074 0.00096 0.00169 2.46816 D13 2.70267 0.00000 0.00007 -0.00010 -0.00003 2.70264 D14 0.02758 -0.00006 -0.00031 -0.00100 -0.00132 0.02627 D15 -0.02741 0.00005 0.00039 0.00067 0.00106 -0.02635 D16 -2.70250 -0.00001 0.00000 -0.00023 -0.00023 -2.70273 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006685 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-1.008681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:58 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 -1.016606 0.417856 -0.217756 2 17 0 -1.001935 -1.477213 1.132453 3 17 0 -3.199127 0.290327 -0.785243 4 17 0 1.153054 0.293119 -0.831699 5 6 0 -1.008429 2.014353 0.802603 6 1 0 -1.922922 2.084865 1.380774 7 1 0 -0.082236 2.087703 1.361710 8 6 0 -1.022789 2.319638 -0.582797 9 1 0 -0.105639 2.646374 -1.053371 10 1 0 -1.950052 2.643719 -1.035161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.326922 0.000000 3 Cl 2.258695 3.410192 0.000000 4 Cl 2.258298 3.411150 4.352430 0.000000 5 C 1.894730 3.507118 3.208221 3.210234 0.000000 6 H 2.481053 3.687585 3.088802 4.191303 1.084229 7 H 2.481159 3.688772 4.189867 3.091524 1.084350 8 C 1.936509 4.166365 2.982539 2.983793 1.418709 9 H 2.548412 4.752383 3.897758 2.677920 2.158499 10 H 2.548320 4.751795 2.676023 3.898203 2.158734 6 7 8 9 10 6 H 0.000000 7 H 1.840787 0.000000 8 C 2.172779 2.172450 0.000000 9 H 3.089154 2.478967 1.081370 0.000000 10 H 2.479879 3.089156 1.081425 1.844505 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000497 -0.110254 -0.046212 2 17 0 0.000721 2.173432 0.400265 3 17 0 2.175793 -0.239679 -0.636732 4 17 0 -2.176637 -0.239357 -0.635839 5 6 0 0.001443 -1.142391 1.542715 6 1 0 0.922135 -0.972329 2.089486 7 1 0 -0.918652 -0.973461 2.091080 8 6 0 0.000523 -1.992927 0.407231 9 1 0 -0.921902 -2.480257 0.122621 10 1 0 0.922602 -2.479664 0.120288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5770979 1.2395486 0.8683218 Leave Link 202 at Sat Feb 6 19:41:58 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.1779019949 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 19:41:58 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:59 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:41:59 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:41:59 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. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.48243880490 DIIS: error= 3.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.48243880490 IErMin= 1 ErrMin= 3.51D-04 ErrMax= 3.51D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=7.78D-05 MaxDP=8.78D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.48245193007 Delta-E= -0.000013125163 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.48245193007 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.548D-01 0.945D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.547D-01 0.945D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.71D-05 MaxDP=6.06D-04 DE=-1.31D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.48244023415 Delta-E= 0.000011695920 Rises=F Damp=F DIIS: error= 6.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.48245193007 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 6.69D-04 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 1.04D-06 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.233D-01 0.848D+00 0.175D+00 Coeff-En: 0.000D+00 0.883D+00 0.117D+00 Coeff: -0.651D-02 0.873D+00 0.133D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=3.73D-04 DE= 1.17D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.48245222558 Delta-E= -0.000011991436 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.48245222558 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.04D-06 IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01 Coeff-Com: -0.480D-02 0.656D-01-0.264D+00 0.120D+01 Coeff-En: 0.000D+00 0.421D+00 0.000D+00 0.579D+00 Coeff: -0.214D-02 0.262D+00-0.118D+00 0.857D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.69D-04 DE=-1.20D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48245271178 Delta-E= -0.000000486194 Rises=F Damp=F DIIS: error= 9.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48245271178 IErMin= 5 ErrMin= 9.17D-05 ErrMax= 9.17D-05 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-02-0.152D+00 0.288D-01 0.252D+00 0.869D+00 Coeff: 0.215D-02-0.152D+00 0.288D-01 0.252D+00 0.869D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=8.15D-05 DE=-4.86D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48245298218 Delta-E= -0.000000270400 Rises=F Damp=F DIIS: error= 6.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48245298218 IErMin= 6 ErrMin= 6.52D-06 ErrMax= 6.52D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 4.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.295D-01 0.405D-01-0.159D+00 0.963D-01 0.105D+01 Coeff: 0.103D-02-0.295D-01 0.405D-01-0.159D+00 0.963D-01 0.105D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=4.77D-05 DE=-2.70D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48245299546 Delta-E= -0.000000013286 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48245299546 IErMin= 7 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 7.84D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.399D-01 0.119D-01-0.182D+00-0.288D+00 0.550D+00 Coeff-Com: 0.868D+00 Coeff: -0.224D-03 0.399D-01 0.119D-01-0.182D+00-0.288D+00 0.550D+00 Coeff: 0.868D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.98D-05 DE=-1.33D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48245300190 Delta-E= -0.000000006438 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48245300190 IErMin= 8 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 7.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-03 0.255D-01-0.895D-02-0.753D-02-0.130D+00-0.143D+00 Coeff-Com: 0.291D+00 0.974D+00 Coeff: -0.483D-03 0.255D-01-0.895D-02-0.753D-02-0.130D+00-0.143D+00 Coeff: 0.291D+00 0.974D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=2.36D-05 DE=-6.44D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48245300366 Delta-E= -0.000000001760 Rises=F Damp=F DIIS: error= 8.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48245300366 IErMin= 9 ErrMin= 8.86D-07 ErrMax= 8.86D-07 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03-0.238D-02-0.107D-01 0.655D-01 0.389D-01-0.263D+00 Coeff-Com: -0.165D+00 0.448D+00 0.889D+00 Coeff: -0.158D-03-0.238D-02-0.107D-01 0.655D-01 0.389D-01-0.263D+00 Coeff: -0.165D+00 0.448D+00 0.889D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=6.73D-07 MaxDP=1.28D-05 DE=-1.76D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48245300406 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48245300406 IErMin=10 ErrMin= 2.38D-07 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 6.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-05-0.446D-02-0.257D-02 0.237D-01 0.314D-01-0.638D-01 Coeff-Com: -0.107D+00-0.135D-01 0.330D+00 0.806D+00 Coeff: 0.660D-05-0.446D-02-0.257D-02 0.237D-01 0.314D-01-0.638D-01 Coeff: -0.107D+00-0.135D-01 0.330D+00 0.806D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=3.40D-06 DE=-3.96D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48245300411 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48245300411 IErMin=11 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 5.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-04-0.194D-02 0.301D-03 0.227D-02 0.890D-02 0.924D-02 Coeff-Com: -0.300D-01-0.679D-01 0.241D-01 0.405D+00 0.650D+00 Coeff: 0.286D-04-0.194D-02 0.301D-03 0.227D-02 0.890D-02 0.924D-02 Coeff: -0.300D-01-0.679D-01 0.241D-01 0.405D+00 0.650D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=6.62D-07 DE=-5.09D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48245300411 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.48245300411 IErMin=12 ErrMin= 5.15D-08 ErrMax= 5.15D-08 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 3.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-05 0.811D-03 0.489D-03-0.502D-02-0.731D-02 0.194D-01 Coeff-Com: 0.175D-01-0.777D-02-0.810D-01-0.859D-01 0.114D+00 0.104D+01 Coeff: 0.229D-05 0.811D-03 0.489D-03-0.502D-02-0.731D-02 0.194D-01 Coeff: 0.175D-01-0.777D-02-0.810D-01-0.859D-01 0.114D+00 0.104D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=3.20D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48245300410 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2953.48245300411 IErMin=13 ErrMin= 3.15D-08 ErrMax= 3.15D-08 EMaxC= 1.00D-01 BMatC= 5.92D-14 BMatP= 2.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-05 0.384D-03-0.982D-04-0.592D-03-0.202D-02 0.767D-03 Coeff-Com: 0.576D-02 0.791D-02-0.938D-02-0.679D-01-0.835D-01 0.866D-01 Coeff-Com: 0.106D+01 Coeff: -0.416D-05 0.384D-03-0.982D-04-0.592D-03-0.202D-02 0.767D-03 Coeff: 0.576D-02 0.791D-02-0.938D-02-0.679D-01-0.835D-01 0.866D-01 Coeff: 0.106D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.34D-07 DE= 8.64D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.48245300412 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2953.48245300412 IErMin=14 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 9.58D-15 BMatP= 5.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-07-0.111D-03 0.137D-04 0.412D-03 0.845D-03-0.176D-02 Coeff-Com: -0.189D-02-0.654D-03 0.819D-02 0.139D-01 0.671D-02-0.962D-01 Coeff-Com: -0.149D+00 0.122D+01 Coeff: 0.984D-07-0.111D-03 0.137D-04 0.412D-03 0.845D-03-0.176D-02 Coeff: -0.189D-02-0.654D-03 0.819D-02 0.139D-01 0.671D-02-0.962D-01 Coeff: -0.149D+00 0.122D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=8.31D-08 DE=-1.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48245300 A.U. after 14 cycles Convg = 0.4577D-08 -V/T = 2.0039 KE= 2.942100575659D+03 PE=-8.511745355620D+03 EE= 1.882984424962D+03 Leave Link 502 at Sat Feb 6 19:42:19 2010, MaxMem= 33554432 cpu: 19.6 (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 19:42:19 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 19:42:19 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 19:42:24 2010, MaxMem= 33554432 cpu: 5.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.12975245D-05-1.84501265D+00 7.36929100D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000131333 0.000074478 -0.000014411 2 17 0.000026080 -0.000075452 -0.000005549 3 17 0.000044636 -0.000019078 0.000001054 4 17 -0.000012252 0.000025712 0.000010261 5 6 0.000105798 0.000035752 -0.000173917 6 1 0.000028919 0.000012968 0.000053024 7 1 -0.000097625 -0.000012019 0.000048855 8 6 -0.000012219 0.000128337 -0.000139744 9 1 -0.000002058 -0.000082304 0.000092703 10 1 0.000050054 -0.000088395 0.000127723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173917 RMS 0.000075151 Leave Link 716 at Sat Feb 6 19:42:24 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121850 RMS 0.000044662 Search for a local minimum. Step number 30 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44662D-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 20 22 21 23 24 25 26 27 28 29 30 DE= -9.21D-07 DEPred=-1.01D-06 R= 9.13D-01 SS= 1.41D+00 RLast= 7.99D-03 DXNew= 4.5365D-01 2.3967D-02 Trust test= 9.13D-01 RLast= 7.99D-03 DXMaxT set to 2.70D-01 Eigenvalues --- 0.00541 0.02100 0.02231 0.02955 0.03035 Eigenvalues --- 0.03377 0.03825 0.05945 0.06950 0.07750 Eigenvalues --- 0.09593 0.10815 0.12874 0.14083 0.15108 Eigenvalues --- 0.16703 0.18544 0.20913 0.24513 0.42655 Eigenvalues --- 0.46832 0.47415 0.48761 0.662301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.31288030D-07. DIIS coeffs: 1.69569 -0.84955 0.04775 0.07767 0.02844 Iteration 1 RMS(Cart)= 0.00188052 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.39725 0.00006 0.00060 -0.00040 0.00020 4.39744 R2 4.26831 -0.00004 0.00040 0.00002 0.00042 4.26873 R3 4.26757 -0.00002 -0.00006 0.00001 -0.00005 4.26752 R4 3.58052 0.00004 0.00012 0.00001 0.00014 3.58066 R5 3.65947 -0.00005 0.00015 0.00023 0.00038 3.65985 R6 2.04890 0.00000 0.00008 0.00005 0.00013 2.04903 R7 2.04912 -0.00006 0.00006 -0.00002 0.00004 2.04917 R8 2.68097 -0.00007 -0.00038 0.00006 -0.00032 2.68065 R9 2.04349 -0.00007 0.00018 -0.00011 0.00007 2.04357 R10 2.04360 -0.00012 0.00011 -0.00018 -0.00007 2.04352 A1 1.67689 -0.00003 0.00013 -0.00072 -0.00059 1.67630 A2 1.67771 0.00000 -0.00013 -0.00038 -0.00051 1.67720 A3 1.95380 0.00009 0.00155 0.00155 0.00311 1.95691 A4 2.71217 0.00007 0.00141 0.00154 0.00295 2.71512 A5 1.75895 0.00004 0.00038 -0.00018 0.00020 1.75916 A6 1.57580 0.00003 -0.00027 0.00003 -0.00024 1.57556 A7 1.76073 -0.00005 -0.00082 -0.00057 -0.00139 1.75934 A8 1.57686 -0.00003 -0.00041 -0.00010 -0.00051 1.57635 A9 1.91594 0.00003 0.00045 -0.00003 0.00042 1.91636 A10 1.91596 0.00002 0.00011 -0.00003 0.00008 1.91605 A11 2.02759 -0.00006 -0.00030 -0.00030 -0.00059 2.02700 A12 2.09232 0.00002 -0.00001 0.00015 0.00014 2.09247 A13 2.09162 0.00003 0.00006 0.00020 0.00026 2.09189 A14 1.95633 -0.00005 -0.00068 -0.00024 -0.00092 1.95542 A15 1.95616 -0.00004 -0.00041 -0.00018 -0.00059 1.95557 A16 2.07303 -0.00004 -0.00011 -0.00025 -0.00036 2.07267 A17 2.07333 -0.00003 -0.00024 0.00003 -0.00021 2.07312 A18 2.04278 0.00008 0.00075 0.00039 0.00113 2.04391 D1 -1.12344 0.00000 0.00006 0.00041 0.00047 -1.12297 D2 1.12553 -0.00003 0.00009 -0.00002 0.00007 1.12560 D3 0.64151 0.00001 0.00079 -0.00004 0.00075 0.64226 D4 2.89048 -0.00002 0.00083 -0.00048 0.00035 2.89083 D5 -2.89009 0.00001 0.00014 0.00067 0.00081 -2.88929 D6 -0.64113 -0.00003 0.00018 0.00024 0.00041 -0.64072 D7 1.97387 -0.00004 0.00045 0.00027 0.00072 1.97459 D8 -1.97131 -0.00001 0.00048 0.00044 0.00092 -1.97039 D9 -2.47003 0.00000 0.00100 -0.00051 0.00048 -2.46955 D10 -0.13203 0.00004 0.00103 -0.00035 0.00068 -0.13134 D11 0.13015 0.00000 0.00082 0.00051 0.00133 0.13148 D12 2.46816 0.00004 0.00086 0.00067 0.00153 2.46969 D13 2.70264 0.00001 0.00017 0.00026 0.00043 2.70307 D14 0.02627 -0.00003 -0.00096 -0.00022 -0.00118 0.02509 D15 -0.02635 0.00003 0.00091 0.00018 0.00109 -0.02527 D16 -2.70273 -0.00001 -0.00022 -0.00030 -0.00052 -2.70325 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006082 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy=-4.123603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:42:24 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 -1.016822 0.417879 -0.216727 2 17 0 -1.002430 -1.480338 1.129234 3 17 0 -3.199509 0.290378 -0.784467 4 17 0 1.153403 0.294331 -0.828821 5 6 0 -1.008016 2.015287 0.802335 6 1 0 -1.922079 2.086695 1.381206 7 1 0 -0.081665 2.088974 1.361181 8 6 0 -1.023076 2.319611 -0.583093 9 1 0 -0.105722 2.645076 -1.054239 10 1 0 -1.950767 2.642847 -1.035094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.327026 0.000000 3 Cl 2.258917 3.409523 0.000000 4 Cl 2.258273 3.410432 4.353139 0.000000 5 C 1.894802 3.510882 3.208721 3.208440 0.000000 6 H 2.481497 3.692285 3.090100 4.189914 1.084298 7 H 2.481304 3.693454 4.190430 3.089052 1.084373 8 C 1.936710 4.167986 2.982482 2.983153 1.418538 9 H 2.547928 4.752966 3.897294 2.676230 2.158156 10 H 2.548030 4.752296 2.675123 3.897941 2.158415 6 7 8 9 10 6 H 0.000000 7 H 1.840524 0.000000 8 C 2.172770 2.172475 0.000000 9 H 3.089068 2.478726 1.081409 0.000000 10 H 2.479644 3.089085 1.081386 1.845146 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000451 -0.110133 -0.045689 2 17 0 0.002066 2.173764 0.400247 3 17 0 2.176356 -0.239817 -0.635095 4 17 0 -2.176782 -0.237034 -0.634991 5 6 0 -0.000949 -1.146848 1.540343 6 1 0 0.919020 -0.978981 2.089141 7 1 0 -0.921504 -0.978882 2.088275 8 6 0 -0.000851 -1.994220 0.402709 9 1 0 -0.923570 -2.479487 0.115394 10 1 0 0.921575 -2.480020 0.115436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5773110 1.2400069 0.8678376 Leave Link 202 at Sat Feb 6 19:42:24 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.1594994609 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 19:42:24 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:42:25 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:42:25 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:42:25 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.48244174583 DIIS: error= 3.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.48244174583 IErMin= 1 ErrMin= 3.13D-04 ErrMax= 3.13D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=7.29D-05 MaxDP=8.53D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.48245215080 Delta-E= -0.000010404974 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.48245215080 IErMin= 2 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.955D-01 0.904D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.954D-01 0.905D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=6.03D-04 DE=-1.04D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.48244026783 Delta-E= 0.000011882970 Rises=F Damp=F DIIS: error= 6.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.48245215080 IErMin= 2 ErrMin= 1.46D-04 ErrMax= 6.73D-04 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 1.17D-06 IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01 Coeff-Com: -0.243D-01 0.840D+00 0.184D+00 Coeff-En: 0.000D+00 0.875D+00 0.125D+00 Coeff: -0.675D-02 0.865D+00 0.141D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=3.75D-04 DE= 1.19D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.48245245792 Delta-E= -0.000012190088 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.48245245792 IErMin= 2 ErrMin= 1.46D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 1.17D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.116D-01 0.277D+00-0.141D+00 0.875D+00 Coeff-En: 0.000D+00 0.425D+00 0.000D+00 0.575D+00 Coeff: -0.116D-01 0.277D+00-0.140D+00 0.874D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=1.30D-04 DE=-1.22D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48245317589 Delta-E= -0.000000717963 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48245317589 IErMin= 5 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02-0.142D+00-0.160D+00 0.549D+00 0.751D+00 Coeff: 0.235D-02-0.142D+00-0.160D+00 0.549D+00 0.751D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=4.36D-05 DE=-7.18D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48245321409 Delta-E= -0.000000038200 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48245321409 IErMin= 6 ErrMin= 5.27D-06 ErrMax= 5.27D-06 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.325D-01 0.118D-02-0.585D-01 0.403D-01 0.105D+01 Coeff: 0.119D-02-0.325D-01 0.118D-02-0.585D-01 0.403D-01 0.105D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=2.91D-05 DE=-3.82D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48245322366 Delta-E= -0.000000009575 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48245322366 IErMin= 7 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 6.33D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-03 0.297D-01 0.584D-01-0.219D+00-0.231D+00 0.484D+00 Coeff-Com: 0.879D+00 Coeff: -0.188D-03 0.297D-01 0.584D-01-0.219D+00-0.231D+00 0.484D+00 Coeff: 0.879D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=2.39D-05 DE=-9.58D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48245322816 Delta-E= -0.000000004504 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48245322816 IErMin= 8 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 6.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03 0.204D-01 0.175D-01-0.437D-01-0.772D-01-0.207D+00 Coeff-Com: 0.251D+00 0.104D+01 Coeff: -0.486D-03 0.204D-01 0.175D-01-0.437D-01-0.772D-01-0.207D+00 Coeff: 0.251D+00 0.104D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.61D-05 DE=-4.50D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48245322952 Delta-E= -0.000000001359 Rises=F Damp=F DIIS: error= 8.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48245322952 IErMin= 9 ErrMin= 8.11D-07 ErrMax= 8.11D-07 EMaxC= 1.00D-01 BMatC= 6.63D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03-0.133D-02-0.135D-01 0.554D-01 0.451D-01-0.241D+00 Coeff-Com: -0.171D+00 0.392D+00 0.934D+00 Coeff: -0.151D-03-0.133D-02-0.135D-01 0.554D-01 0.451D-01-0.241D+00 Coeff: -0.171D+00 0.392D+00 0.934D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=8.34D-06 DE=-1.36D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48245322984 Delta-E= -0.000000000321 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48245322984 IErMin=10 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 4.56D-12 BMatP= 6.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-04-0.381D-02-0.785D-02 0.274D-01 0.289D-01-0.525D-01 Coeff-Com: -0.107D+00-0.433D-01 0.374D+00 0.784D+00 Coeff: 0.152D-04-0.381D-02-0.785D-02 0.274D-01 0.289D-01-0.525D-01 Coeff: -0.107D+00-0.433D-01 0.374D+00 0.784D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.31D-06 DE=-3.21D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48245322987 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48245322987 IErMin=10 ErrMin= 1.72D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 4.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.148D-02-0.119D-02 0.366D-02 0.491D-02 0.128D-01 Coeff-Com: -0.215D-01-0.715D-01 0.251D-01 0.341D+00 0.708D+00 Coeff: 0.278D-04-0.148D-02-0.119D-02 0.366D-02 0.491D-02 0.128D-01 Coeff: -0.215D-01-0.715D-01 0.251D-01 0.341D+00 0.708D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=5.34D-07 DE=-2.27D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48245322987 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2953.48245322987 IErMin=12 ErrMin= 3.66D-08 ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 2.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-05 0.547D-03 0.161D-02-0.566D-02-0.666D-02 0.182D-01 Coeff-Com: 0.191D-01-0.121D-01-0.823D-01-0.730D-01 0.211D+00 0.929D+00 Coeff: 0.391D-05 0.547D-03 0.161D-02-0.566D-02-0.666D-02 0.182D-01 Coeff: 0.191D-01-0.121D-01-0.823D-01-0.730D-01 0.211D+00 0.929D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=2.70D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -2953.48245322988 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2953.48245322988 IErMin=13 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 5.76D-14 BMatP= 1.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-05 0.368D-03 0.372D-03-0.136D-02-0.184D-02 0.714D-03 Coeff-Com: 0.663D-02 0.887D-02-0.143D-01-0.710D-01-0.940D-01 0.114D+00 Coeff-Com: 0.105D+01 Coeff: -0.431D-05 0.368D-03 0.372D-03-0.136D-02-0.184D-02 0.714D-03 Coeff: 0.663D-02 0.887D-02-0.143D-01-0.710D-01-0.940D-01 0.114D+00 Coeff: 0.105D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.22D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -2953.48245322987 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2953.48245322988 IErMin=14 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 8.34D-15 BMatP= 5.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-06-0.245D-04-0.827D-04 0.342D-03 0.491D-03-0.153D-02 Coeff-Com: -0.104D-02 0.106D-02 0.619D-02 0.140D-02-0.173D-01-0.668D-01 Coeff-Com: 0.640D-01 0.101D+01 Coeff: -0.743D-06-0.245D-04-0.827D-04 0.342D-03 0.491D-03-0.153D-02 Coeff: -0.104D-02 0.106D-02 0.619D-02 0.140D-02-0.173D-01-0.668D-01 Coeff: 0.640D-01 0.101D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=4.85D-08 DE= 4.55D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48245323 A.U. after 14 cycles Convg = 0.3623D-08 -V/T = 2.0039 KE= 2.942100978036D+03 PE=-8.511710350331D+03 EE= 1.882967419604D+03 Leave Link 502 at Sat Feb 6 19:42:45 2010, MaxMem= 33554432 cpu: 19.6 (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 19:42:45 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 19:42:45 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 19:42:50 2010, MaxMem= 33554432 cpu: 4.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.26917054D-03-1.84713319D+00 7.35020862D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000155935 0.000019577 -0.000010027 2 17 0.000025562 -0.000035358 -0.000009227 3 17 0.000072947 -0.000003458 0.000016054 4 17 0.000008055 0.000007357 0.000001999 5 6 0.000064374 0.000016120 -0.000002898 6 1 0.000033785 -0.000007577 -0.000002925 7 1 -0.000086755 -0.000011668 0.000004785 8 6 0.000040529 0.000079678 -0.000135869 9 1 -0.000083744 -0.000028605 0.000060267 10 1 0.000081182 -0.000036065 0.000077840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155935 RMS 0.000057059 Leave Link 716 at Sat Feb 6 19:42:50 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 0.000112046 RMS 0.000031555 Search for a local minimum. Step number 31 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31555D-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 20 22 21 23 24 25 26 27 28 29 30 31 DE= -2.26D-07 DEPred=-4.12D-07 R= 5.47D-01 Trust test= 5.47D-01 RLast= 6.00D-03 DXMaxT set to 2.70D-01 Eigenvalues --- 0.00614 0.01813 0.02096 0.02869 0.03012 Eigenvalues --- 0.03422 0.03650 0.05710 0.06220 0.07742 Eigenvalues --- 0.09547 0.10868 0.12887 0.13831 0.15076 Eigenvalues --- 0.16164 0.18681 0.21322 0.24574 0.43177 Eigenvalues --- 0.46901 0.47518 0.48277 0.676751000.00000 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: 31 30 29 28 27 RFO step: Lambda=-8.07048175D-08. DIIS coeffs: 1.42455 -0.44528 -0.08215 0.08831 0.01457 Iteration 1 RMS(Cart)= 0.00066184 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.39744 0.00003 0.00008 0.00001 0.00010 4.39754 R2 4.26873 -0.00008 -0.00001 -0.00033 -0.00034 4.26839 R3 4.26752 0.00001 -0.00008 0.00027 0.00020 4.26771 R4 3.58066 0.00001 0.00016 -0.00008 0.00008 3.58074 R5 3.65985 0.00001 0.00023 0.00002 0.00025 3.66011 R6 2.04903 -0.00003 0.00002 0.00004 0.00007 2.04909 R7 2.04917 -0.00007 -0.00005 0.00000 -0.00004 2.04912 R8 2.68065 0.00000 -0.00010 -0.00004 -0.00015 2.68050 R9 2.04357 -0.00010 -0.00004 -0.00007 -0.00010 2.04346 R10 2.04352 -0.00011 -0.00012 -0.00002 -0.00014 2.04338 A1 1.67630 -0.00001 -0.00021 0.00024 0.00003 1.67633 A2 1.67720 -0.00001 -0.00012 -0.00033 -0.00045 1.67675 A3 1.95691 0.00003 0.00099 0.00014 0.00113 1.95804 A4 2.71512 0.00003 0.00092 0.00013 0.00105 2.71617 A5 1.75916 0.00001 0.00006 0.00010 0.00016 1.75931 A6 1.57556 0.00001 0.00000 0.00021 0.00021 1.57576 A7 1.75934 -0.00001 -0.00033 -0.00022 -0.00056 1.75879 A8 1.57635 -0.00001 -0.00020 -0.00025 -0.00044 1.57590 A9 1.91636 -0.00001 0.00013 -0.00003 0.00011 1.91647 A10 1.91605 0.00002 0.00001 0.00018 0.00019 1.91623 A11 2.02700 -0.00002 -0.00031 -0.00008 -0.00038 2.02661 A12 2.09247 0.00001 -0.00001 0.00007 0.00006 2.09252 A13 2.09189 0.00001 0.00029 -0.00007 0.00022 2.09210 A14 1.95542 0.00001 -0.00035 0.00017 -0.00018 1.95523 A15 1.95557 -0.00001 -0.00022 0.00005 -0.00016 1.95541 A16 2.07267 0.00000 -0.00021 0.00003 -0.00018 2.07249 A17 2.07312 -0.00002 -0.00021 -0.00002 -0.00023 2.07289 A18 2.04391 0.00001 0.00058 -0.00010 0.00049 2.04440 D1 -1.12297 0.00000 0.00001 -0.00047 -0.00046 -1.12343 D2 1.12560 -0.00002 -0.00029 -0.00045 -0.00074 1.12486 D3 0.64226 0.00000 0.00008 -0.00012 -0.00004 0.64222 D4 2.89083 -0.00002 -0.00022 -0.00010 -0.00032 2.89051 D5 -2.88929 0.00001 0.00002 -0.00004 -0.00002 -2.88931 D6 -0.64072 -0.00001 -0.00028 -0.00002 -0.00030 -0.64102 D7 1.97459 -0.00002 -0.00004 -0.00128 -0.00132 1.97326 D8 -1.97039 -0.00001 0.00026 -0.00121 -0.00095 -1.97134 D9 -2.46955 0.00000 -0.00001 -0.00011 -0.00013 -2.46967 D10 -0.13134 0.00002 0.00029 -0.00004 0.00025 -0.13110 D11 0.13148 0.00001 0.00012 0.00003 0.00016 0.13164 D12 2.46969 0.00002 0.00042 0.00011 0.00053 2.47022 D13 2.70307 0.00000 0.00015 -0.00015 0.00001 2.70308 D14 0.02509 0.00000 -0.00038 0.00009 -0.00029 0.02479 D15 -0.02527 0.00001 0.00031 0.00008 0.00039 -0.02488 D16 -2.70325 0.00001 -0.00022 0.00031 0.00009 -2.70316 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002170 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-1.178220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:42:50 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.017195 0.417832 -0.216378 2 17 0 -1.002109 -1.481487 1.128109 3 17 0 -3.199734 0.290245 -0.783948 4 17 0 1.153278 0.294710 -0.828059 5 6 0 -1.007974 2.015624 0.802160 6 1 0 -1.921967 2.087521 1.381147 7 1 0 -0.081763 2.089351 1.361186 8 6 0 -1.023005 2.319602 -0.583265 9 1 0 -0.105502 2.644549 -1.054354 10 1 0 -1.950711 2.642793 -1.035086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.327077 0.000000 3 Cl 2.258736 3.409479 0.000000 4 Cl 2.258377 3.409862 4.353238 0.000000 5 C 1.894846 3.512272 3.208813 3.207829 0.000000 6 H 2.481645 3.694318 3.090392 4.189499 1.084334 7 H 2.481475 3.694894 4.190480 3.088504 1.084349 8 C 1.936844 4.168634 2.982735 2.982670 1.418460 9 H 2.547873 4.753022 3.897452 2.675347 2.157926 10 H 2.547977 4.752783 2.675371 3.897577 2.158140 6 7 8 9 10 6 H 0.000000 7 H 1.840314 0.000000 8 C 2.172765 2.172519 0.000000 9 H 3.088931 2.478637 1.081354 0.000000 10 H 2.479382 3.088913 1.081311 1.845310 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000171 -0.110094 -0.045510 2 17 0 0.001544 2.173880 0.400301 3 17 0 2.176600 -0.239189 -0.634485 4 17 0 -2.176638 -0.236794 -0.634753 5 6 0 -0.001379 -1.148528 1.539450 6 1 0 0.918419 -0.981455 2.088848 7 1 0 -0.921895 -0.980929 2.087514 8 6 0 -0.001094 -1.994753 0.401059 9 1 0 -0.923905 -2.479319 0.113060 10 1 0 0.921405 -2.480225 0.113749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5773505 1.2402373 0.8676923 Leave Link 202 at Sat Feb 6 19:42:50 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.1597244087 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 19:42:50 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:42:51 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:42:51 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:42:51 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. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.48245181639 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.48245181639 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 1.40D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=3.22D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -2953.48245310669 Delta-E= -0.000001290296 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2953.48245310669 IErMin= 2 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D+00 0.895D+00 Coeff: 0.105D+00 0.895D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.26D-04 DE=-1.29D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -2953.48245142624 Delta-E= 0.000001680443 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2953.48245310669 IErMin= 2 ErrMin= 5.45D-05 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 1.70D-07 IDIUse=3 WtCom= 3.86D-01 WtEn= 6.14D-01 Coeff-Com: -0.189D-01 0.834D+00 0.185D+00 Coeff-En: 0.000D+00 0.872D+00 0.128D+00 Coeff: -0.732D-02 0.857D+00 0.150D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.48D-04 DE= 1.68D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -2953.48245317531 Delta-E= -0.000001749063 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2953.48245317531 IErMin= 4 ErrMin= 4.68D-05 ErrMax= 4.68D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.390D+00-0.391D-01 0.663D+00 Coeff: -0.137D-01 0.390D+00-0.391D-01 0.663D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=4.67D-05 DE=-1.75D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -2953.48245324885 Delta-E= -0.000000073538 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2953.48245324885 IErMin= 5 ErrMin= 3.98D-06 ErrMax= 3.98D-06 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-02-0.137D+00-0.876D-01 0.294D+00 0.929D+00 Coeff: 0.185D-02-0.137D+00-0.876D-01 0.294D+00 0.929D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.45D-05 DE=-7.35D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -2953.48245325272 Delta-E= -0.000000003871 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2953.48245325272 IErMin= 6 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 9.61D-11 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.509D-01-0.198D-01 0.322D-01 0.211D+00 0.826D+00 Coeff: 0.116D-02-0.509D-01-0.198D-01 0.322D-01 0.211D+00 0.826D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=7.23D-06 DE=-3.87D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -2953.48245325327 Delta-E= -0.000000000554 Rises=F Damp=F DIIS: error= 9.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2953.48245325327 IErMin= 7 ErrMin= 9.75D-07 ErrMax= 9.75D-07 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 9.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03 0.118D-01 0.178D-01-0.831D-01-0.187D+00 0.481D+00 Coeff-Com: 0.759D+00 Coeff: 0.162D-03 0.118D-01 0.178D-01-0.831D-01-0.187D+00 0.481D+00 Coeff: 0.759D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=7.01D-06 DE=-5.54D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -2953.48245325360 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2953.48245325360 IErMin= 8 ErrMin= 6.32D-07 ErrMax= 6.32D-07 EMaxC= 1.00D-01 BMatC= 9.90D-12 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-03 0.189D-01 0.989D-02-0.233D-01-0.989D-01-0.177D+00 Coeff-Com: 0.124D+00 0.115D+01 Coeff: -0.365D-03 0.189D-01 0.989D-02-0.233D-01-0.989D-01-0.177D+00 Coeff: 0.124D+00 0.115D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=6.33D-06 DE=-3.27D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -2953.48245325374 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2953.48245325374 IErMin= 9 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 9.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.910D-03-0.408D-02 0.226D-01 0.374D-01-0.208D+00 Coeff-Com: -0.176D+00 0.277D+00 0.105D+01 Coeff: -0.150D-03 0.910D-03-0.408D-02 0.226D-01 0.374D-01-0.208D+00 Coeff: -0.176D+00 0.277D+00 0.105D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=3.71D-06 DE=-1.47D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -2953.48245325377 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2953.48245325377 IErMin=10 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 9.33D-13 BMatP= 3.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-04-0.507D-02-0.500D-02 0.185D-01 0.477D-01-0.526D-01 Coeff-Com: -0.122D+00-0.233D+00 0.549D+00 0.802D+00 Coeff: 0.228D-04-0.507D-02-0.500D-02 0.185D-01 0.477D-01-0.526D-01 Coeff: -0.122D+00-0.233D+00 0.549D+00 0.802D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.21D-08 MaxDP=1.77D-06 DE=-2.27D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -2953.48245325378 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.83D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2953.48245325378 IErMin=11 ErrMin= 4.83D-08 ErrMax= 4.83D-08 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 9.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-04-0.528D-03 0.350D-03-0.161D-02-0.280D-02 0.249D-01 Coeff-Com: 0.783D-02-0.482D-01-0.922D-01 0.888D-01 0.102D+01 Coeff: 0.198D-04-0.528D-03 0.350D-03-0.161D-02-0.280D-02 0.249D-01 Coeff: 0.783D-02-0.482D-01-0.922D-01 0.888D-01 0.102D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=3.81D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -2953.48245325377 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2953.48245325378 IErMin=12 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 2.67D-14 BMatP= 1.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-05 0.734D-03 0.828D-03-0.328D-02-0.918D-02 0.169D-01 Coeff-Com: 0.215D-01 0.229D-01-0.115D+00-0.963D-01 0.290D+00 0.871D+00 Coeff: 0.163D-05 0.734D-03 0.828D-03-0.328D-02-0.918D-02 0.169D-01 Coeff: 0.215D-01 0.229D-01-0.115D+00-0.963D-01 0.290D+00 0.871D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=7.18D-09 MaxDP=8.66D-08 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48245325 A.U. after 12 cycles Convg = 0.7180D-08 -V/T = 2.0039 KE= 2.942101385624D+03 PE=-8.511711794628D+03 EE= 1.882968231341D+03 Leave Link 502 at Sat Feb 6 19:43:09 2010, MaxMem= 33554432 cpu: 17.3 (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 19:43:09 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 19:43:09 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 19:43:14 2010, MaxMem= 33554432 cpu: 4.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.97494789D-03-1.84799244D+00 7.34374664D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000067525 0.000023755 -0.000005579 2 17 0.000010695 -0.000019107 -0.000011265 3 17 0.000048111 0.000009651 0.000013750 4 17 0.000006294 -0.000004746 0.000000372 5 6 0.000017690 0.000003577 0.000085135 6 1 0.000033818 -0.000016713 -0.000032181 7 1 -0.000054786 -0.000017837 -0.000013337 8 6 0.000033180 0.000038607 -0.000081174 9 1 -0.000080578 -0.000007715 0.000018347 10 1 0.000053100 -0.000009472 0.000025932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085135 RMS 0.000037239 Leave Link 716 at Sat Feb 6 19:43:14 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077701 RMS 0.000023053 Search for a local minimum. Step number 32 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23053D-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 20 22 21 23 24 25 26 27 28 29 30 31 32 DE= -2.39D-08 DEPred=-1.18D-07 R= 2.03D-01 Trust test= 2.03D-01 RLast= 2.88D-03 DXMaxT set to 2.70D-01 Eigenvalues --- 0.00588 0.01589 0.02059 0.02829 0.03002 Eigenvalues --- 0.03261 0.03601 0.05919 0.06331 0.07813 Eigenvalues --- 0.09544 0.11023 0.12096 0.13811 0.15081 Eigenvalues --- 0.16248 0.18646 0.20942 0.25863 0.44353 Eigenvalues --- 0.46276 0.46947 0.48226 0.573741000.00000 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: 32 31 30 29 28 RFO step: Lambda=-3.83545784D-08. DIIS coeffs: 1.15712 0.03560 -0.33622 0.11987 0.02363 Iteration 1 RMS(Cart)= 0.00043670 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.39754 0.00001 0.00003 -0.00003 0.00000 4.39754 R2 4.26839 -0.00005 -0.00014 -0.00012 -0.00026 4.26813 R3 4.26771 0.00001 -0.00002 0.00007 0.00005 4.26776 R4 3.58074 -0.00002 0.00005 -0.00002 0.00004 3.58078 R5 3.66011 0.00001 0.00012 0.00004 0.00016 3.66027 R6 2.04909 -0.00005 -0.00001 -0.00004 -0.00005 2.04904 R7 2.04912 -0.00006 -0.00006 -0.00004 -0.00010 2.04903 R8 2.68050 0.00004 0.00001 0.00003 0.00005 2.68055 R9 2.04346 -0.00008 -0.00008 -0.00006 -0.00014 2.04332 R10 2.04338 -0.00006 -0.00012 -0.00003 -0.00015 2.04323 A1 1.67633 0.00000 -0.00009 -0.00010 -0.00019 1.67614 A2 1.67675 -0.00002 -0.00009 -0.00010 -0.00019 1.67656 A3 1.95804 0.00001 0.00024 0.00053 0.00076 1.95880 A4 2.71617 0.00002 0.00022 0.00053 0.00076 2.71692 A5 1.75931 -0.00001 -0.00003 -0.00011 -0.00014 1.75917 A6 1.57576 -0.00001 0.00009 -0.00010 -0.00001 1.57575 A7 1.75879 0.00001 -0.00005 -0.00007 -0.00012 1.75867 A8 1.57590 0.00001 -0.00007 -0.00002 -0.00010 1.57581 A9 1.91647 -0.00001 0.00001 -0.00008 -0.00007 1.91640 A10 1.91623 0.00001 0.00003 0.00002 0.00004 1.91628 A11 2.02661 0.00000 -0.00019 0.00008 -0.00011 2.02651 A12 2.09252 0.00000 0.00003 -0.00008 -0.00006 2.09247 A13 2.09210 0.00001 0.00017 0.00001 0.00018 2.09228 A14 1.95523 0.00002 -0.00010 0.00003 -0.00007 1.95516 A15 1.95541 0.00000 -0.00006 0.00000 -0.00005 1.95535 A16 2.07249 0.00002 -0.00012 0.00016 0.00004 2.07253 A17 2.07289 -0.00001 -0.00012 -0.00001 -0.00013 2.07276 A18 2.04440 -0.00001 0.00026 -0.00012 0.00014 2.04454 D1 -1.12343 -0.00001 -0.00009 -0.00002 -0.00011 -1.12354 D2 1.12486 -0.00001 -0.00031 0.00004 -0.00027 1.12460 D3 0.64222 -0.00001 -0.00014 -0.00004 -0.00018 0.64204 D4 2.89051 -0.00001 -0.00036 0.00002 -0.00034 2.89017 D5 -2.88931 0.00000 -0.00003 -0.00002 -0.00005 -2.88936 D6 -0.64102 0.00000 -0.00025 0.00004 -0.00021 -0.64123 D7 1.97326 0.00000 -0.00038 0.00026 -0.00011 1.97315 D8 -1.97134 0.00000 -0.00015 0.00012 -0.00003 -1.97137 D9 -2.46967 0.00000 -0.00025 0.00010 -0.00015 -2.46982 D10 -0.13110 0.00000 -0.00003 -0.00004 -0.00007 -0.13116 D11 0.13164 0.00001 -0.00012 0.00024 0.00012 0.13176 D12 2.47022 0.00001 0.00010 0.00010 0.00020 2.47042 D13 2.70308 0.00000 0.00006 0.00009 0.00015 2.70323 D14 0.02479 0.00001 -0.00006 0.00006 0.00000 0.02479 D15 -0.02488 0.00000 0.00009 0.00005 0.00014 -0.02474 D16 -2.70316 0.00000 -0.00004 0.00002 -0.00001 -2.70317 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-4.442233D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3271 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2587 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.2584 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8948 -DE/DX = 0.0 ! ! R5 R(1,8) 1.9368 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0843 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0843 -DE/DX = -0.0001 ! ! R8 R(5,8) 1.4185 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0814 -DE/DX = -0.0001 ! ! R10 R(8,10) 1.0813 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 96.0467 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.0708 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.1873 -DE/DX = 0.0 ! ! A4 A(2,1,8) 155.6249 -DE/DX = 0.0 ! ! A5 A(3,1,5) 100.8012 -DE/DX = 0.0 ! ! A6 A(3,1,8) 90.2846 -DE/DX = 0.0 ! ! A7 A(4,1,5) 100.771 -DE/DX = 0.0 ! ! A8 A(4,1,8) 90.2927 -DE/DX = 0.0 ! ! A9 A(1,5,6) 109.8054 -DE/DX = 0.0 ! ! A10 A(1,5,7) 109.7921 -DE/DX = 0.0 ! ! A11 A(6,5,7) 116.1164 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.8928 -DE/DX = 0.0 ! ! A13 A(7,5,8) 119.8687 -DE/DX = 0.0 ! ! A14 A(1,8,9) 112.0265 -DE/DX = 0.0 ! ! A15 A(1,8,10) 112.0367 -DE/DX = 0.0 ! ! A16 A(5,8,9) 118.7447 -DE/DX = 0.0 ! ! A17 A(5,8,10) 118.7676 -DE/DX = 0.0 ! ! A18 A(9,8,10) 117.1355 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.3677 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 64.45 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 36.7965 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 165.6142 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -165.5451 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) -36.7275 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 113.0597 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -112.9496 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -141.5019 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) -7.5112 -DE/DX = 0.0 ! ! D11 D(4,1,8,9) 7.5423 -DE/DX = 0.0 ! ! D12 D(4,1,8,10) 141.533 -DE/DX = 0.0 ! ! D13 D(6,5,8,9) 154.875 -DE/DX = 0.0 ! ! D14 D(6,5,8,10) 1.4206 -DE/DX = 0.0 ! ! D15 D(7,5,8,9) -1.4253 -DE/DX = 0.0 ! ! D16 D(7,5,8,10) -154.8797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 9 5.282 Angstoms. Leave Link 103 at Sat Feb 6 19:43:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.017195 0.417832 -0.216378 2 17 0 -1.002109 -1.481487 1.128109 3 17 0 -3.199734 0.290245 -0.783948 4 17 0 1.153278 0.294710 -0.828059 5 6 0 -1.007974 2.015624 0.802160 6 1 0 -1.921967 2.087521 1.381147 7 1 0 -0.081763 2.089351 1.361186 8 6 0 -1.023005 2.319602 -0.583265 9 1 0 -0.105502 2.644549 -1.054354 10 1 0 -1.950711 2.642793 -1.035086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.327077 0.000000 3 Cl 2.258736 3.409479 0.000000 4 Cl 2.258377 3.409862 4.353238 0.000000 5 C 1.894846 3.512272 3.208813 3.207829 0.000000 6 H 2.481645 3.694318 3.090392 4.189499 1.084334 7 H 2.481475 3.694894 4.190480 3.088504 1.084349 8 C 1.936844 4.168634 2.982735 2.982670 1.418460 9 H 2.547873 4.753022 3.897452 2.675347 2.157926 10 H 2.547977 4.752783 2.675371 3.897577 2.158140 6 7 8 9 10 6 H 0.000000 7 H 1.840314 0.000000 8 C 2.172765 2.172519 0.000000 9 H 3.088931 2.478637 1.081354 0.000000 10 H 2.479382 3.088913 1.081311 1.845310 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000171 -0.110094 -0.045510 2 17 0 0.001544 2.173880 0.400301 3 17 0 2.176600 -0.239189 -0.634485 4 17 0 -2.176638 -0.236794 -0.634753 5 6 0 -0.001379 -1.148528 1.539450 6 1 0 0.918419 -0.981455 2.088848 7 1 0 -0.921895 -0.980929 2.087514 8 6 0 -0.001094 -1.994753 0.401059 9 1 0 -0.923905 -2.479319 0.113060 10 1 0 0.921405 -2.480225 0.113749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5773505 1.2402373 0.8676923 Leave Link 202 at Sat Feb 6 19:43:14 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -297.97084-100.62826-100.62806-100.59543 -35.60973 Alpha occ. eigenvalues -- -30.97050 -30.96148 -30.94436 -10.02720 -10.01044 Alpha occ. eigenvalues -- -9.19454 -9.19375 -9.16056 -6.96376 -6.96372 Alpha occ. eigenvalues -- -6.95793 -6.95770 -6.95676 -6.95658 -6.92951 Alpha occ. eigenvalues -- -6.92482 -6.92367 -3.95514 -2.53848 -2.52557 Alpha occ. eigenvalues -- -2.49188 -0.67805 -0.61924 -0.61739 -0.58187 Alpha occ. eigenvalues -- -0.48362 -0.37294 -0.33261 -0.26212 -0.23745 Alpha occ. eigenvalues -- -0.20353 -0.20126 -0.18528 -0.17880 -0.16410 Alpha occ. eigenvalues -- -0.16286 -0.15653 -0.14774 -0.13009 -0.11914 Alpha occ. eigenvalues -- -0.11137 -0.10040 -0.09902 Alpha virt. eigenvalues -- 0.01471 0.10122 0.16972 0.18304 0.19492 Alpha virt. eigenvalues -- 0.19981 0.27633 0.28774 0.33329 0.35346 Alpha virt. eigenvalues -- 0.37275 0.37923 0.41660 0.43350 0.46213 Alpha virt. eigenvalues -- 0.71407 0.71721 0.73407 0.76952 0.77724 Alpha virt. eigenvalues -- 0.78981 0.79775 0.84854 0.85782 0.90156 Alpha virt. eigenvalues -- 0.90462 0.93124 0.93628 0.99043 1.02808 Alpha virt. eigenvalues -- 1.05008 1.07356 1.11258 1.21939 1.23367 Alpha virt. eigenvalues -- 1.26622 1.45529 1.86581 1.94354 2.01328 Alpha virt. eigenvalues -- 3.19413 3.24146 3.26197 3.39109 3.40052 Alpha virt. eigenvalues -- 23.41012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.111097 0.251725 0.151454 0.151265 -0.101918 -0.033707 2 Cl 0.251725 17.305124 -0.029745 -0.029719 -0.013221 -0.001266 3 Cl 0.151454 -0.029745 17.354473 -0.001194 -0.021001 0.006142 4 Cl 0.151265 -0.029719 -0.001194 17.354554 -0.021039 0.000241 5 C -0.101918 -0.013221 -0.021001 -0.021039 6.131444 0.323668 6 H -0.033707 -0.001266 0.006142 0.000241 0.323668 0.512020 7 H -0.033700 -0.001265 0.000238 0.006163 0.323651 -0.028066 8 C -0.059739 0.000681 -0.023311 -0.023340 0.060053 -0.024130 9 H -0.026095 -0.000059 0.001765 -0.000970 -0.025229 0.002292 10 H -0.026047 -0.000059 -0.000990 0.001766 -0.025221 -0.002813 7 8 9 10 1 Ni -0.033700 -0.059739 -0.026095 -0.026047 2 Cl -0.001265 0.000681 -0.000059 -0.000059 3 Cl 0.000238 -0.023311 0.001765 -0.000990 4 Cl 0.006163 -0.023340 -0.000970 0.001766 5 C 0.323651 0.060053 -0.025229 -0.025221 6 H -0.028066 -0.024130 0.002292 -0.002813 7 H 0.512004 -0.024155 -0.002819 0.002292 8 C -0.024155 6.041304 0.328343 0.328366 9 H -0.002819 0.328343 0.511298 -0.031555 10 H 0.002292 0.328366 -0.031555 0.511223 Mulliken atomic charges: 1 1 Ni 0.615664 2 Cl -0.482195 3 Cl -0.437831 4 Cl -0.437727 5 C -0.631186 6 H 0.245619 7 H 0.245658 8 C -0.604071 9 H 0.243030 10 H 0.243040 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.615664 2 Cl -0.482195 3 Cl -0.437831 4 Cl -0.437727 5 C -0.139910 6 H 0.000000 7 H 0.000000 8 C -0.118001 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 1372.6197 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0050 Y= -4.6971 Z= 1.8666 Tot= 5.0544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.8827 YY= -82.9275 ZZ= -70.5452 XY= 0.0033 XZ= -0.0022 YZ= -2.5946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4309 YY= -1.4757 ZZ= 10.9066 XY= 0.0033 XZ= -0.0022 YZ= -2.5946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0133 YYY= -25.2181 ZZZ= 0.3268 XYY= -0.0190 XXY= 1.9729 XXZ= 13.8990 XZZ= 0.0009 YZZ= 0.1819 YYZ= -8.5670 XYZ= -0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -984.4559 YYYY= -787.1086 ZZZZ= -279.3710 XXXY= 0.0554 XXXZ= -0.0128 YYYX= -0.0481 YYYZ= 4.9552 ZZZX= 0.0095 ZZZY= 2.0501 XXYY= -268.7013 XXZZ= -198.5159 YYZZ= -178.0228 XXYZ= -4.3271 YYXZ= 0.0103 ZZXY= -0.0054 N-N= 7.331597244087D+02 E-N=-8.511711793248D+03 KE= 2.942101385624D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:43:14 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\C2H4Cl3Ni1(1-)\CSY07\06-Feb-2010 \0\\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq\\Initial op t and freq check\\-1,1\Ni,-1.0171952435,0.4178322414,-0.2163782206\Cl, -1.0021088139,-1.4814866376,1.1281088554\Cl,-3.1997339804,0.2902451952 ,-0.7839475015\Cl,1.1532781994,0.2947097991,-0.8280587084\C,-1.0079737 26,2.0156236587,0.8021599189\H,-1.9219674976,2.0875211542,1.3811472665 \H,-0.081762631,2.0893510383,1.3611858524\C,-1.023005099,2.3196015586, -0.583264732\H,-0.1055022045,2.6445487873,-1.0543541343\H,-1.950711053 5,2.6427932147,-1.0350859866\\Version=EM64L-GDVRevH.01\State=1-A\HF=-2 953.4824533\RMSD=7.180e-09\RMSF=3.724e-05\Dipole=-0.0020309,1.9865503, -0.0894422\Quadrupole=-7.0104892,1.9007248,5.1097644,0.0377664,0.11803 53,4.7255318\PG=C01 [X(C2H4Cl3Ni1)]\\@ The archive entry for this job was punched. TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Leave Link 9999 at Sat Feb 6 19:43:14 2010, MaxMem= 33554432 cpu: 0.1 Job cpu time: 0 days 0 hours 15 minutes 28.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:43:14 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=2,40=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Sat Feb 6 19:43:14 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/1.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0171952435,0.4178322414,-0.2163782206 Cl,0,-1.0021088139,-1.4814866376,1.1281088554 Cl,0,-3.1997339804,0.2902451952,-0.7839475015 Cl,0,1.1532781994,0.2947097991,-0.8280587084 C,0,-1.007973726,2.0156236587,0.8021599189 H,0,-1.9219674976,2.0875211542,1.3811472665 H,0,-0.081762631,2.0893510383,1.3611858524 C,0,-1.023005099,2.3196015586,-0.583264732 H,0,-0.1055022045,2.6445487873,-1.0543541343 H,0,-1.9507110535,2.6427932147,-1.0350859866 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 1 1 12 1 1 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 3 3 3 0 1 1 0 1 1 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Sat Feb 6 19:43:14 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) 2.3271 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2587 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2584 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8948 calculate D2E/DX2 analytically ! ! R5 R(1,8) 1.9368 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0843 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4185 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0813 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 96.0467 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 96.0708 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.1873 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 155.6249 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 100.8012 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 90.2846 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 100.771 calculate D2E/DX2 analytically ! ! A8 A(4,1,8) 90.2927 calculate D2E/DX2 analytically ! ! A9 A(1,5,6) 109.8054 calculate D2E/DX2 analytically ! ! A10 A(1,5,7) 109.7921 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 116.1164 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 119.8928 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 119.8687 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 112.0265 calculate D2E/DX2 analytically ! ! A15 A(1,8,10) 112.0367 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 118.7447 calculate D2E/DX2 analytically ! ! A17 A(5,8,10) 118.7676 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 117.1355 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.3677 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 64.45 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) 36.7965 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 165.6142 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -165.5451 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) -36.7275 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) 113.0597 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) -112.9496 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) -141.5019 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,10) -7.5112 calculate D2E/DX2 analytically ! ! D11 D(4,1,8,9) 7.5423 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,10) 141.533 calculate D2E/DX2 analytically ! ! D13 D(6,5,8,9) 154.875 calculate D2E/DX2 analytically ! ! D14 D(6,5,8,10) 1.4206 calculate D2E/DX2 analytically ! ! D15 D(7,5,8,9) -1.4253 calculate D2E/DX2 analytically ! ! D16 D(7,5,8,10) -154.8797 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 19:43:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.017195 0.417832 -0.216378 2 17 0 -1.002109 -1.481487 1.128109 3 17 0 -3.199734 0.290245 -0.783948 4 17 0 1.153278 0.294710 -0.828059 5 6 0 -1.007974 2.015624 0.802160 6 1 0 -1.921967 2.087521 1.381147 7 1 0 -0.081763 2.089351 1.361186 8 6 0 -1.023005 2.319602 -0.583265 9 1 0 -0.105502 2.644549 -1.054354 10 1 0 -1.950711 2.642793 -1.035086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.327077 0.000000 3 Cl 2.258736 3.409479 0.000000 4 Cl 2.258377 3.409862 4.353238 0.000000 5 C 1.894846 3.512272 3.208813 3.207829 0.000000 6 H 2.481645 3.694318 3.090392 4.189499 1.084334 7 H 2.481475 3.694894 4.190480 3.088504 1.084349 8 C 1.936844 4.168634 2.982735 2.982670 1.418460 9 H 2.547873 4.753022 3.897452 2.675347 2.157926 10 H 2.547977 4.752783 2.675371 3.897577 2.158140 6 7 8 9 10 6 H 0.000000 7 H 1.840314 0.000000 8 C 2.172765 2.172519 0.000000 9 H 3.088931 2.478637 1.081354 0.000000 10 H 2.479382 3.088913 1.081311 1.845310 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000171 -0.110094 -0.045510 2 17 0 0.001544 2.173880 0.400301 3 17 0 2.176600 -0.239189 -0.634485 4 17 0 -2.176638 -0.236794 -0.634753 5 6 0 -0.001379 -1.148528 1.539450 6 1 0 0.918419 -0.981455 2.088848 7 1 0 -0.921895 -0.980929 2.087514 8 6 0 -0.001094 -1.994753 0.401059 9 1 0 -0.923905 -2.479319 0.113060 10 1 0 0.921405 -2.480225 0.113749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5773505 1.2402373 0.8676923 Leave Link 202 at Sat Feb 6 19:43:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.1597244087 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 19:43:15 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:15 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:43:15 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/1.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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:43:15 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.48245325378 DIIS: error= 3.88D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.48245325378 IErMin= 1 ErrMin= 3.88D-09 ErrMax= 3.88D-09 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 2.20D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.25D-09 MaxDP=2.59D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48245325 A.U. after 1 cycles Convg = 0.2252D-08 -V/T = 2.0039 KE= 2.942101385348D+03 PE=-8.511711792971D+03 EE= 1.882968229961D+03 Leave Link 502 at Sat Feb 6 19:43:18 2010, MaxMem= 33554432 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 94 NOA= 48 NOB= 48 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.11122415D+02 Leave Link 801 at Sat Feb 6 19:43:18 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 19:43:18 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 19:43:18 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 19:43:46 2010, MaxMem= 33554432 cpu: 27.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 33554328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=10793432. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 6.69D-15 3.03D-09 XBig12= 1.38D+02 7.63D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.69D-15 3.03D-09 XBig12= 4.48D+01 2.22D+00. 30 vectors produced by pass 2 Test12= 6.69D-15 3.03D-09 XBig12= 9.02D-01 2.16D-01. 30 vectors produced by pass 3 Test12= 6.69D-15 3.03D-09 XBig12= 5.31D-03 2.01D-02. 30 vectors produced by pass 4 Test12= 6.69D-15 3.03D-09 XBig12= 1.30D-05 7.35D-04. 27 vectors produced by pass 5 Test12= 6.69D-15 3.03D-09 XBig12= 3.50D-08 4.66D-05. 9 vectors produced by pass 6 Test12= 6.69D-15 3.03D-09 XBig12= 5.89D-11 1.28D-06. 3 vectors produced by pass 7 Test12= 6.69D-15 3.03D-09 XBig12= 6.91D-14 4.24D-08. Inverted reduced A of dimension 189 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.74 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 19:44:13 2010, MaxMem= 33554432 cpu: 27.2 (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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -297.97084-100.62826-100.62806-100.59543 -35.60973 Alpha occ. eigenvalues -- -30.97050 -30.96148 -30.94436 -10.02720 -10.01044 Alpha occ. eigenvalues -- -9.19454 -9.19375 -9.16056 -6.96376 -6.96372 Alpha occ. eigenvalues -- -6.95793 -6.95770 -6.95676 -6.95658 -6.92951 Alpha occ. eigenvalues -- -6.92482 -6.92367 -3.95514 -2.53848 -2.52557 Alpha occ. eigenvalues -- -2.49188 -0.67805 -0.61924 -0.61739 -0.58187 Alpha occ. eigenvalues -- -0.48362 -0.37294 -0.33261 -0.26212 -0.23745 Alpha occ. eigenvalues -- -0.20353 -0.20126 -0.18528 -0.17880 -0.16410 Alpha occ. eigenvalues -- -0.16286 -0.15653 -0.14774 -0.13009 -0.11914 Alpha occ. eigenvalues -- -0.11137 -0.10040 -0.09902 Alpha virt. eigenvalues -- 0.01471 0.10122 0.16972 0.18304 0.19492 Alpha virt. eigenvalues -- 0.19981 0.27633 0.28774 0.33329 0.35346 Alpha virt. eigenvalues -- 0.37275 0.37923 0.41660 0.43350 0.46213 Alpha virt. eigenvalues -- 0.71407 0.71721 0.73407 0.76952 0.77724 Alpha virt. eigenvalues -- 0.78981 0.79775 0.84854 0.85782 0.90156 Alpha virt. eigenvalues -- 0.90462 0.93124 0.93628 0.99043 1.02808 Alpha virt. eigenvalues -- 1.05008 1.07356 1.11258 1.21939 1.23367 Alpha virt. eigenvalues -- 1.26622 1.45529 1.86581 1.94354 2.01328 Alpha virt. eigenvalues -- 3.19413 3.24146 3.26197 3.39109 3.40052 Alpha virt. eigenvalues -- 23.41012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.111097 0.251725 0.151454 0.151265 -0.101918 -0.033707 2 Cl 0.251725 17.305123 -0.029745 -0.029719 -0.013221 -0.001266 3 Cl 0.151454 -0.029745 17.354473 -0.001194 -0.021001 0.006142 4 Cl 0.151265 -0.029719 -0.001194 17.354554 -0.021039 0.000241 5 C -0.101918 -0.013221 -0.021001 -0.021039 6.131444 0.323668 6 H -0.033707 -0.001266 0.006142 0.000241 0.323668 0.512020 7 H -0.033700 -0.001265 0.000238 0.006163 0.323651 -0.028066 8 C -0.059739 0.000681 -0.023311 -0.023340 0.060053 -0.024130 9 H -0.026095 -0.000059 0.001765 -0.000970 -0.025229 0.002292 10 H -0.026047 -0.000059 -0.000990 0.001766 -0.025221 -0.002813 7 8 9 10 1 Ni -0.033700 -0.059739 -0.026095 -0.026047 2 Cl -0.001265 0.000681 -0.000059 -0.000059 3 Cl 0.000238 -0.023311 0.001765 -0.000990 4 Cl 0.006163 -0.023340 -0.000970 0.001766 5 C 0.323651 0.060053 -0.025229 -0.025221 6 H -0.028066 -0.024130 0.002292 -0.002813 7 H 0.512004 -0.024155 -0.002819 0.002292 8 C -0.024155 6.041304 0.328343 0.328366 9 H -0.002819 0.328343 0.511298 -0.031555 10 H 0.002292 0.328366 -0.031555 0.511223 Mulliken atomic charges: 1 1 Ni 0.615663 2 Cl -0.482195 3 Cl -0.437831 4 Cl -0.437727 5 C -0.631186 6 H 0.245619 7 H 0.245658 8 C -0.604071 9 H 0.243030 10 H 0.243040 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.615663 2 Cl -0.482195 3 Cl -0.437831 4 Cl -0.437727 5 C -0.139910 6 H 0.000000 7 H 0.000000 8 C -0.118001 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.674794 2 Cl -0.648101 3 Cl -0.574777 4 Cl -0.574699 5 C 0.087917 6 H 0.009043 7 H 0.009050 8 C -0.043877 9 H 0.030297 10 H 0.030351 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.674794 2 Cl -0.648101 3 Cl -0.574777 4 Cl -0.574699 5 C 0.106011 6 H 0.000000 7 H 0.000000 8 C 0.016772 9 H 0.000000 10 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1372.6197 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0050 Y= -4.6971 Z= 1.8666 Tot= 5.0544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.8827 YY= -82.9274 ZZ= -70.5452 XY= 0.0033 XZ= -0.0022 YZ= -2.5946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4309 YY= -1.4757 ZZ= 10.9066 XY= 0.0033 XZ= -0.0022 YZ= -2.5946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0133 YYY= -25.2181 ZZZ= 0.3268 XYY= -0.0190 XXY= 1.9729 XXZ= 13.8990 XZZ= 0.0009 YZZ= 0.1819 YYZ= -8.5670 XYZ= -0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -984.4559 YYYY= -787.1085 ZZZZ= -279.3710 XXXY= 0.0554 XXXZ= -0.0128 YYYX= -0.0481 YYYZ= 4.9552 ZZZX= 0.0095 ZZZY= 2.0501 XXYY= -268.7013 XXZZ= -198.5159 YYZZ= -178.0228 XXYZ= -4.3271 YYXZ= 0.0103 ZZXY= -0.0054 N-N= 7.331597244087D+02 E-N=-8.511711794057D+03 KE= 2.942101385348D+03 Exact polarizability: 91.809 0.003 84.598 -0.001 1.405 59.811 Approx polarizability: 140.613 0.006 129.147 -0.005 1.773 86.078 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:44:13 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 19:44:14 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:44:14 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 19:44:55 2010, MaxMem= 33554432 cpu: 40.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.97471672D-03-1.84799217D+00 7.34374598D-01 Polarizability= 9.18089353D+01 3.02401197D-03 8.45979173D+01 -1.44414144D-03 1.40465629D+00 5.98110101D+01 Full mass-weighted force constant matrix: Low frequencies --- 0.0021 0.0028 0.0081 5.7052 6.3571 15.5290 Low frequencies --- 52.4872 121.4883 144.5376 Diagonal vibrational polarizability: 16.8106592 15.5010307 15.1767589 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 -- 52.4761 121.4748 144.5364 Red. masses -- 7.9508 3.8116 16.7834 Frc consts -- 0.0129 0.0331 0.2066 IR Inten -- 0.5698 1.4182 8.4178 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.05 0.32 2 17 0.00 -0.04 0.23 0.16 0.00 0.00 -0.01 0.03 -0.16 3 17 -0.05 -0.06 -0.19 -0.02 0.10 -0.04 -0.18 0.13 -0.23 4 17 0.05 -0.06 -0.19 -0.02 -0.10 0.04 0.19 0.14 -0.22 5 6 0.00 0.29 0.16 -0.32 0.00 0.00 -0.01 -0.35 0.18 6 1 0.00 0.40 0.13 -0.49 0.10 0.25 -0.02 -0.43 0.22 7 1 0.00 0.40 0.13 -0.49 -0.10 -0.25 -0.02 -0.43 0.20 8 6 0.00 0.10 0.30 0.07 0.00 0.00 0.00 -0.15 0.05 9 1 0.00 0.04 0.39 0.21 -0.12 -0.23 0.00 -0.08 -0.08 10 1 0.00 0.04 0.39 0.21 0.12 0.23 0.00 -0.08 -0.06 4 5 6 A A A Frequencies -- 146.1640 176.0341 272.2668 Red. masses -- 7.2014 17.1325 3.4157 Frc consts -- 0.0906 0.3128 0.1492 IR Inten -- 0.4892 0.1494 2.1876 Atom AN X Y Z X Y Z X Y Z 1 28 -0.10 0.00 0.01 0.00 0.21 0.11 0.05 0.00 0.00 2 17 0.25 0.00 0.00 0.00 0.34 0.07 0.00 0.00 0.00 3 17 -0.10 0.12 0.11 -0.05 -0.33 -0.05 0.05 0.08 -0.03 4 17 -0.10 -0.11 -0.11 0.05 -0.33 -0.05 0.05 -0.08 0.03 5 6 0.32 -0.01 0.00 0.00 -0.14 -0.11 -0.06 0.00 0.00 6 1 0.48 -0.03 -0.26 0.00 -0.27 -0.07 0.04 -0.25 -0.09 7 1 0.47 0.02 0.26 0.00 -0.27 -0.07 0.04 0.25 0.09 8 6 -0.03 0.00 0.00 0.00 0.07 -0.26 -0.38 0.00 0.00 9 1 -0.13 0.03 0.26 0.00 0.15 -0.38 -0.53 0.25 0.07 10 1 -0.13 -0.03 -0.26 0.00 0.15 -0.38 -0.53 -0.25 -0.07 7 8 9 A A A Frequencies -- 298.1382 314.9844 377.7433 Red. masses -- 29.8144 22.5860 18.4467 Frc consts -- 1.5614 1.3203 1.5508 IR Inten -- 12.8385 29.9702 67.4406 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.15 0.23 0.00 -0.31 -0.07 0.41 0.00 0.00 2 17 0.00 -0.21 -0.05 0.00 0.56 0.10 -0.02 0.00 0.00 3 17 0.54 -0.02 -0.19 0.20 0.06 -0.05 -0.33 0.01 0.08 4 17 -0.54 -0.02 -0.19 -0.20 0.06 -0.05 -0.33 -0.01 -0.08 5 6 0.00 -0.08 0.13 0.00 -0.14 0.09 0.00 0.00 0.00 6 1 0.01 -0.15 0.15 0.00 -0.07 0.06 -0.10 -0.30 0.26 7 1 0.00 -0.15 0.15 0.00 -0.07 0.06 -0.10 0.30 -0.26 8 6 0.00 0.10 0.01 0.00 -0.27 0.19 0.04 0.00 0.00 9 1 -0.01 0.19 -0.10 0.00 -0.31 0.25 -0.03 0.27 -0.24 10 1 0.01 0.19 -0.10 0.00 -0.31 0.25 -0.03 -0.27 0.24 10 11 12 A A A Frequencies -- 506.1548 563.8391 737.0750 Red. masses -- 7.7302 5.2883 1.1192 Frc consts -- 1.1668 0.9905 0.3582 IR Inten -- 3.3384 4.1161 0.8261 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.17 -0.07 0.00 -0.04 0.12 -0.03 0.00 0.00 2 17 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 4 17 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 5 6 0.00 -0.20 -0.06 0.00 0.34 -0.39 0.06 0.00 0.00 6 1 0.00 -0.06 -0.10 -0.01 0.36 -0.38 -0.06 -0.44 0.32 7 1 0.00 -0.06 -0.10 0.01 0.36 -0.38 -0.06 0.44 -0.32 8 6 0.00 -0.52 0.34 0.00 -0.21 -0.06 0.05 0.00 0.00 9 1 -0.02 -0.44 0.25 -0.01 -0.26 0.03 -0.04 0.34 -0.28 10 1 0.02 -0.44 0.25 0.01 -0.26 0.03 -0.04 -0.34 0.28 13 14 15 A A A Frequencies -- 870.3106 945.8544 1048.3280 Red. masses -- 1.0389 1.0638 1.1293 Frc consts -- 0.4636 0.5608 0.7312 IR Inten -- 1.1433 0.0245 11.8523 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.02 0.00 6 1 0.24 -0.27 -0.38 -0.07 -0.34 0.27 -0.01 -0.27 0.10 7 1 0.24 0.27 0.38 -0.07 0.34 -0.27 0.01 -0.27 0.10 8 6 -0.02 0.00 0.00 -0.06 0.00 0.00 0.00 0.05 -0.09 9 1 0.20 -0.18 -0.39 0.14 -0.49 0.21 0.03 -0.39 0.51 10 1 0.20 0.18 0.40 0.14 0.49 -0.21 -0.03 -0.39 0.51 16 17 18 A A A Frequencies -- 1062.8017 1220.3504 1261.9543 Red. masses -- 1.2689 2.7362 1.3657 Frc consts -- 0.8445 2.4009 1.2814 IR Inten -- 30.9334 13.5361 0.0504 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.13 -0.04 0.00 0.15 0.24 0.13 0.00 0.00 6 1 -0.02 -0.62 0.22 -0.09 0.20 0.41 -0.10 0.39 0.25 7 1 0.02 -0.62 0.22 0.09 0.20 0.41 -0.10 -0.39 -0.25 8 6 0.00 -0.03 0.07 0.00 -0.19 -0.20 -0.13 0.00 0.00 9 1 -0.02 0.16 -0.19 0.06 -0.29 -0.34 0.10 -0.15 -0.48 10 1 0.02 0.16 -0.19 -0.06 -0.28 -0.34 0.10 0.15 0.48 19 20 21 A A A Frequencies -- 1500.3756 1558.4975 3163.5629 Red. masses -- 1.1071 1.3116 1.0535 Frc consts -- 1.4684 1.8770 6.2120 IR Inten -- 9.8149 0.6727 3.5314 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.06 0.00 -0.05 -0.11 0.00 -0.02 -0.06 6 1 0.28 -0.14 -0.37 -0.31 0.13 0.37 0.60 0.10 0.35 7 1 -0.28 -0.14 -0.37 0.31 0.13 0.37 -0.60 0.10 0.35 8 6 0.00 0.05 0.04 0.00 0.09 0.08 0.00 0.00 0.00 9 1 0.29 -0.34 -0.25 0.30 -0.31 -0.22 0.05 0.02 0.02 10 1 -0.29 -0.34 -0.25 -0.30 -0.31 -0.22 -0.05 0.02 0.02 22 23 24 A A A Frequencies -- 3189.3545 3246.3083 3286.5297 Red. masses -- 1.0549 1.1138 1.1149 Frc consts -- 6.3222 6.9157 7.0949 IR Inten -- 2.9187 2.8757 4.4092 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.09 0.00 0.00 0.03 0.00 0.00 6 1 -0.05 -0.01 -0.03 -0.56 -0.10 -0.35 -0.18 -0.04 -0.12 7 1 0.05 -0.01 -0.03 -0.56 0.10 0.34 -0.18 0.04 0.12 8 6 0.00 -0.06 -0.03 -0.03 0.00 0.00 0.09 0.00 0.00 9 1 0.61 0.31 0.19 0.19 0.10 0.06 -0.57 -0.30 -0.18 10 1 -0.60 0.30 0.18 0.19 -0.10 -0.06 -0.57 0.31 0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 190.87321 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1144.159881455.158022079.93226 X 1.00000 0.00012 -0.00003 Y -0.00012 0.99941 -0.03431 Z 0.00002 0.03431 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07570 0.05952 0.04164 Rotational constants (GHZ): 1.57735 1.24024 0.86769 Zero-point vibrational energy 155904.0 (Joules/Mol) 37.26195 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.50 174.77 207.96 210.30 253.27 (Kelvin) 391.73 428.95 453.19 543.49 728.24 811.24 1060.49 1252.18 1360.87 1508.31 1529.13 1755.81 1815.67 2158.70 2242.33 4551.66 4588.76 4670.71 4728.58 Zero-point correction= 0.059381 (Hartree/Particle) Thermal correction to Energy= 0.067953 Thermal correction to Enthalpy= 0.068897 Thermal correction to Gibbs Free Energy= 0.024122 Sum of electronic and zero-point Energies= -2953.423073 Sum of electronic and thermal Energies= -2953.414500 Sum of electronic and thermal Enthalpies= -2953.413556 Sum of electronic and thermal Free Energies= -2953.458331 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.641 27.345 94.237 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.645 Rotational 0.889 2.981 29.628 Vibrational 40.864 21.384 22.965 Vibration 1 0.596 1.977 4.722 Vibration 2 0.609 1.931 3.077 Vibration 3 0.616 1.909 2.743 Vibration 4 0.617 1.907 2.722 Vibration 5 0.628 1.872 2.370 Vibration 6 0.675 1.724 1.582 Vibration 7 0.691 1.677 1.427 Vibration 8 0.702 1.645 1.336 Vibration 9 0.748 1.518 1.048 Vibration 10 0.861 1.236 0.643 Vibration 11 0.920 1.110 0.516 Q Log10(Q) Ln(Q) Total Bot 0.803001D-11 -11.095284 -25.547836 Total V=0 0.165152D+17 16.217884 37.343058 Vib (Bot) 0.116298D-24 -24.934426 -57.413638 Vib (Bot) 1 0.393840D+01 0.595320 1.370776 Vib (Bot) 2 0.168173D+01 0.225755 0.519820 Vib (Bot) 3 0.140507D+01 0.147697 0.340084 Vib (Bot) 4 0.138879D+01 0.142636 0.328431 Vib (Bot) 5 0.114252D+01 0.057864 0.133238 Vib (Bot) 6 0.709001D+00 -0.149353 -0.343898 Vib (Bot) 7 0.638548D+00 -0.194806 -0.448558 Vib (Bot) 8 0.598578D+00 -0.222879 -0.513198 Vib (Bot) 9 0.479401D+00 -0.319301 -0.735219 Vib (Bot) 10 0.322931D+00 -0.490890 -1.130316 Vib (Bot) 11 0.274619D+00 -0.561270 -1.292371 Vib (V=0) 0.239189D+03 2.378742 5.477256 Vib (V=0) 1 0.447002D+01 0.650309 1.497392 Vib (V=0) 2 0.225448D+01 0.353046 0.812919 Vib (V=0) 3 0.199138D+01 0.299154 0.688827 Vib (V=0) 4 0.197605D+01 0.295798 0.681101 Vib (V=0) 5 0.174714D+01 0.242327 0.557980 Vib (V=0) 6 0.136757D+01 0.135950 0.313037 Vib (V=0) 7 0.131101D+01 0.117607 0.270801 Vib (V=0) 8 0.127993D+01 0.107187 0.246808 Vib (V=0) 9 0.119269D+01 0.076529 0.176215 Vib (V=0) 10 0.109522D+01 0.039501 0.090954 Vib (V=0) 11 0.107045D+01 0.029567 0.068081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103651D+09 8.015573 18.456538 Rotational 0.666146D+06 5.823569 13.409264 Initial opt and freq check IR Spectrum 3 3 33 1 1 11 11 2 2 11 5 5 22 00 9 8 7 5 5 3 322 1111 8 4 86 5 0 62 64 4 7 3 6 0 7 197 7442 5 7 6 94 8 0 20 38 6 0 7 4 6 8 582 6651 2 X X XX X X XX XX X X X X X XXX XXXX X X X XX X XX X X X XX X XX X XX X XX X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000067526 0.000023756 -0.000005575 2 17 0.000010696 -0.000019105 -0.000011267 3 17 0.000048111 0.000009650 0.000013752 4 17 0.000006296 -0.000004746 0.000000371 5 6 0.000017685 0.000003577 0.000085121 6 1 0.000033818 -0.000016716 -0.000032180 7 1 -0.000054780 -0.000017838 -0.000013335 8 6 0.000033172 0.000038609 -0.000081167 9 1 -0.000080573 -0.000007715 0.000018347 10 1 0.000053101 -0.000009473 0.000025933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085121 RMS 0.000037237 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.221712D+00 2 0.174808D-03 0.268698D+00 3 -0.904780D-03 0.191468D-01 0.138803D+00 4 -0.131685D-01 0.266452D-03 -0.170739D-03 0.132516D-01 5 0.327258D-03 -0.487533D-01 0.296235D-01 -0.423076D-03 0.576196D-01 6 -0.166601D-03 0.237999D-01 -0.280358D-01 0.198606D-03 -0.382151D-01 7 -0.803327D-01 -0.982574D-02 -0.168177D-01 -0.951886D-03 0.383228D-02 8 -0.466068D-03 -0.163460D-01 0.433113D-03 0.530746D-02 0.309321D-03 9 -0.166545D-01 -0.239710D-02 -0.203274D-01 -0.450256D-02 0.282967D-02 10 -0.797872D-01 0.966538D-02 0.180703D-01 -0.766646D-03 -0.377332D-02 11 0.345392D-03 -0.163178D-01 0.461665D-03 -0.525298D-02 0.292516D-03 12 0.179060D-01 -0.256342D-02 -0.210358D-01 0.449110D-02 0.291029D-02 13 -0.176531D-01 -0.783527D-03 -0.243910D-03 0.777277D-03 0.189327D-04 14 -0.351004D-03 -0.677972D-01 -0.396387D-01 0.262494D-04 -0.508204D-02 15 -0.188026D-03 -0.783887D-01 -0.437808D-01 -0.341519D-04 0.140481D-02 16 -0.175946D-02 -0.163964D-02 0.549938D-05 0.163679D-03 0.265381D-04 17 0.106999D-01 -0.857019D-02 -0.130569D-01 0.241646D-04 0.613289D-03 18 0.402227D-02 -0.402274D-02 -0.365158D-02 -0.366064D-05 -0.173955D-03 19 -0.182636D-02 0.156487D-02 -0.187866D-04 0.169893D-03 -0.323692D-04 20 -0.109718D-01 -0.860005D-02 -0.128340D-01 -0.212013D-04 0.613108D-03 21 -0.405721D-02 -0.407477D-02 -0.357002D-02 0.000000D+00 -0.173121D-03 22 -0.212454D-01 0.611759D-03 -0.241201D-04 0.401614D-03 0.284192D-04 23 0.192885D-04 -0.751654D-01 -0.327378D-02 0.746145D-04 -0.415257D-02 24 -0.863576D-04 0.534644D-01 -0.240308D-01 0.214983D-04 0.232562D-02 25 -0.296622D-02 0.320950D-02 0.670868D-03 0.641908D-04 -0.188565D-03 26 -0.127661D-01 -0.135867D-01 0.970540D-02 0.595075D-03 -0.730099D-03 27 -0.112342D-02 -0.251739D-02 0.282016D-02 0.107373D-03 -0.263851D-03 28 -0.297310D-02 -0.324385D-02 -0.566590D-03 0.587568D-04 0.183899D-03 29 0.129883D-01 -0.135613D-01 0.943283D-02 -0.596758D-03 -0.729806D-03 30 0.125262D-02 -0.244691D-02 0.280866D-02 -0.108159D-03 -0.267854D-03 6 7 8 9 10 6 0.293332D-01 7 -0.348854D-02 0.952577D-01 8 0.251967D-02 0.122255D-01 0.210876D-01 9 -0.710822D-03 0.223917D-01 -0.158390D-02 0.144162D-01 10 0.348119D-02 -0.769176D-02 -0.429969D-03 -0.999171D-03 0.944959D-01 11 0.262705D-02 0.425301D-03 0.657687D-03 0.581132D-03 -0.121228D-01 12 -0.868946D-03 0.123530D-02 0.590637D-03 0.415238D-02 -0.240530D-01 13 -0.350789D-04 0.142317D-02 -0.148207D-02 -0.447211D-03 0.147395D-02 14 0.224065D-02 -0.225353D-02 0.216128D-02 -0.532622D-04 0.223931D-02 15 -0.252010D-02 -0.238681D-02 -0.162220D-02 -0.426009D-03 0.235207D-02 16 -0.307011D-03 -0.261993D-03 -0.599989D-03 -0.895177D-03 0.303540D-03 17 0.158579D-03 -0.112955D-02 -0.688140D-03 -0.396032D-03 -0.103139D-02 18 0.539322D-04 -0.102905D-02 0.386639D-03 0.246932D-03 0.299726D-05 19 0.303756D-03 0.295303D-03 -0.583076D-04 -0.233126D-03 -0.226795D-03 20 0.159369D-03 0.103154D-02 -0.278281D-03 -0.919706D-04 0.112908D-02 21 0.464282D-04 -0.196442D-05 0.293005D-03 0.401566D-03 0.103957D-02 22 0.134401D-04 -0.607315D-02 -0.952098D-02 0.172886D-03 -0.610513D-02 23 0.691598D-02 -0.227364D-02 -0.680334D-02 0.248606D-02 0.232136D-02 24 0.260159D-02 0.302951D-03 0.850282D-03 0.272716D-02 -0.129476D-03 25 0.191789D-03 -0.179476D-03 -0.133325D-02 0.144682D-03 -0.151129D-02 26 -0.108563D-03 -0.469488D-03 -0.168420D-03 -0.310833D-03 0.153900D-02 27 0.473656D-04 -0.552690D-04 -0.592753D-03 -0.128695D-03 0.176985D-03 28 -0.191551D-03 -0.148516D-02 -0.364228D-02 0.102245D-02 -0.184615D-03 29 -0.974724D-04 -0.156262D-02 0.683193D-04 -0.106376D-02 0.463341D-03 30 0.531309D-04 -0.150576D-03 -0.127449D-02 -0.351341D-03 0.585056D-04 11 12 13 14 15 11 0.210245D-01 12 -0.136779D-02 0.153646D-01 13 0.145148D-02 0.416295D-03 0.629067D+00 14 0.216614D-02 -0.993625D-04 0.578906D-03 0.173143D+00 15 -0.165699D-02 -0.491182D-03 0.160180D-03 0.127026D-01 0.653992D+00 16 0.670100D-04 0.237055D-03 -0.261721D+00 0.184744D-01 0.127817D+00 17 -0.280649D-03 -0.712337D-04 0.271090D-01 -0.329705D-01 -0.123501D-01 18 0.292277D-03 0.397015D-03 0.125658D+00 -0.106333D-01 -0.135330D+00 19 0.613408D-03 0.911183D-03 -0.267043D+00 -0.191595D-01 -0.124931D+00 20 -0.687788D-03 -0.421584D-03 -0.278275D-01 -0.330556D-01 -0.120006D-01 21 0.376729D-03 0.208179D-03 -0.122750D+00 -0.104662D-01 -0.129874D+00 22 0.954155D-02 0.000000D+00 -0.933363D-01 0.285317D-03 -0.241192D-02 23 -0.677028D-02 0.244195D-02 0.101537D-02 -0.458357D-01 0.989867D-01 24 0.657312D-03 0.273190D-02 -0.236463D-02 0.304123D-01 -0.311819D+00 25 0.361116D-02 -0.998577D-03 0.379175D-02 0.928396D-03 -0.293003D-02 26 0.817769D-04 -0.109969D-02 0.141379D-02 0.363922D-02 -0.355321D-02 27 -0.134998D-02 -0.332280D-03 0.301693D-01 0.779185D-02 -0.151780D-01 28 0.132047D-02 -0.144508D-03 0.321964D-02 -0.768482D-03 0.255193D-02 29 -0.166101D-03 -0.319798D-03 -0.149435D-02 0.363181D-02 -0.352228D-02 30 -0.621407D-03 -0.125858D-03 -0.305627D-01 0.774342D-02 -0.145727D-01 16 17 18 19 20 16 0.274411D+00 17 -0.194346D-01 0.341227D-01 18 -0.138814D+00 0.110234D-01 0.142350D+00 19 -0.166406D-01 -0.273082D-02 -0.145566D-01 0.280267D+00 20 0.274657D-02 0.396956D-02 0.256471D-02 0.201477D-01 0.342094D-01 21 0.151382D-01 0.265500D-02 0.103156D-01 0.135781D+00 0.108615D-01 22 0.374845D-02 -0.124920D-01 0.260575D-01 0.320605D-02 0.127032D-01 23 -0.546537D-04 0.220917D-02 0.814746D-03 0.719497D-04 0.223608D-02 24 -0.244688D-02 0.986742D-02 -0.114446D-01 0.211123D-02 0.961345D-02 25 0.820129D-03 -0.595861D-03 -0.130654D-02 0.936781D-03 0.382152D-03 26 0.682374D-03 0.455276D-02 -0.572502D-03 0.284279D-03 -0.295881D-02 27 -0.709699D-03 0.438319D-02 -0.390039D-02 0.329188D-04 -0.222162D-02 28 0.935744D-03 -0.418829D-03 -0.315065D-04 0.861134D-03 0.680289D-03 29 -0.267962D-03 -0.295799D-02 0.320734D-03 -0.701143D-03 0.455237D-02 30 -0.257961D-04 -0.221327D-02 0.962992D-03 0.599289D-03 0.437064D-02 21 22 23 24 25 21 0.136408D+00 22 -0.263861D-01 0.660648D+00 23 0.768924D-03 -0.179992D-02 0.257705D+00 24 -0.109537D-01 -0.812548D-03 -0.203730D+00 0.553071D+00 25 0.291335D-04 -0.268317D+00 -0.780409D-01 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Internal Forces: Max 0.000077696 RMS 0.000023052 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 --- 0.00455 0.01218 0.02110 0.02182 0.02556 Eigenvalues --- 0.02849 0.03175 0.05119 0.05791 0.05974 Eigenvalues --- 0.07355 0.07974 0.08982 0.10352 0.11519 Eigenvalues --- 0.12006 0.14705 0.15453 0.16032 0.36131 Eigenvalues --- 0.36332 0.36930 0.37151 0.378721000.00000 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= 67.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081091 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39754 0.00001 0.00000 0.00013 0.00013 4.39767 R2 4.26839 -0.00005 0.00000 -0.00050 -0.00050 4.26789 R3 4.26771 0.00001 0.00000 0.00016 0.00016 4.26788 R4 3.58074 -0.00002 0.00000 -0.00008 -0.00008 3.58066 R5 3.66011 0.00001 0.00000 0.00012 0.00012 3.66023 R6 2.04909 -0.00005 0.00000 -0.00013 -0.00013 2.04896 R7 2.04912 -0.00006 0.00000 -0.00016 -0.00016 2.04896 R8 2.68050 0.00004 0.00000 0.00008 0.00008 2.68058 R9 2.04346 -0.00008 0.00000 -0.00022 -0.00022 2.04324 R10 2.04338 -0.00006 0.00000 -0.00014 -0.00014 2.04324 A1 1.67633 0.00000 0.00000 -0.00010 -0.00010 1.67623 A2 1.67675 -0.00002 0.00000 -0.00052 -0.00052 1.67623 A3 1.95804 0.00001 0.00000 0.00118 0.00118 1.95922 A4 2.71617 0.00002 0.00000 0.00120 0.00120 2.71737 A5 1.75931 -0.00001 0.00000 -0.00053 -0.00053 1.75878 A6 1.57576 -0.00001 0.00000 -0.00005 -0.00005 1.57571 A7 1.75879 0.00001 0.00000 -0.00003 -0.00003 1.75875 A8 1.57590 0.00001 0.00000 -0.00018 -0.00018 1.57572 A9 1.91647 -0.00001 0.00000 -0.00017 -0.00017 1.91630 A10 1.91623 0.00001 0.00000 0.00007 0.00007 1.91631 A11 2.02661 0.00000 0.00000 0.00003 0.00003 2.02665 A12 2.09252 0.00000 0.00000 -0.00022 -0.00022 2.09230 A13 2.09210 0.00001 0.00000 0.00020 0.00020 2.09231 A14 1.95523 0.00002 0.00000 0.00014 0.00014 1.95537 A15 1.95541 0.00000 0.00000 -0.00005 -0.00005 1.95536 A16 2.07249 0.00002 0.00000 0.00028 0.00028 2.07277 A17 2.07289 -0.00001 0.00000 -0.00012 -0.00012 2.07276 A18 2.04440 -0.00001 0.00000 -0.00014 -0.00014 2.04426 D1 -1.12343 -0.00001 0.00000 -0.00069 -0.00069 -1.12412 D2 1.12486 -0.00001 0.00000 -0.00072 -0.00072 1.12415 D3 0.64222 -0.00001 0.00000 -0.00071 -0.00071 0.64151 D4 2.89051 -0.00001 0.00000 -0.00074 -0.00074 2.88977 D5 -2.88931 0.00000 0.00000 -0.00042 -0.00042 -2.88973 D6 -0.64102 0.00000 0.00000 -0.00045 -0.00045 -0.64147 D7 1.97326 0.00000 0.00000 -0.00087 -0.00087 1.97239 D8 -1.97134 0.00000 0.00000 -0.00098 -0.00098 -1.97232 D9 -2.46967 0.00000 0.00000 -0.00049 -0.00049 -2.47016 D10 -0.13110 0.00000 0.00000 -0.00060 -0.00060 -0.13169 D11 0.13164 0.00001 0.00000 0.00010 0.00010 0.13174 D12 2.47022 0.00001 0.00000 -0.00001 -0.00001 2.47021 D13 2.70308 0.00000 0.00000 0.00007 0.00007 2.70315 D14 0.02479 0.00001 0.00000 0.00005 0.00005 0.02484 D15 -0.02488 0.00000 0.00000 0.00003 0.00003 -0.02485 D16 -2.70316 0.00000 0.00000 0.00001 0.00001 -2.70315 Item Value Threshold Converged? 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BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 40.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:44:55 2010.