Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/371733/Gau-26582.inp -scrdir=/scratch/batch/371733/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 26584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 2-Jul-2008 ****************************************** %chk=C6N4Cu1_2.chk %nproc=8 Will use up to 8 processors via shared memory. ----------------------------------------------------- #P B3LYP/LANL2DZ nosymm Pop=Full Freq=(Raman,Restart) ----------------------------------------------------- 1/35=1,38=1120/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; Leave Link 1 at Wed Jul 2 10:09:00 2008, MaxMem= 0 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Restoring state from the checkpoint file "C6N4Cu1_2.chk". Title: C6N4Cu1_2 Route: #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ F req NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Wed Jul 2 10:09:01 2008, MaxMem= 6291456 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 112 basis functions, 303 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 569.6672801505 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 2 10:09:01 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1686 LenP2D= 9410. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 707 NPtTot= 93554 NUsed= 98548 NTot= 98580 NSgBfM= 114 114 114 114. Leave Link 302 at Wed Jul 2 10:09:02 2008, MaxMem= 6291456 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 569.6981391601 hartrees. Leave Link 303 at Wed Jul 2 10:09:02 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7704 Leave Link 401 at Wed Jul 2 10:09:02 2008, MaxMem= 6291456 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98547 words used for storage of precomputed grid. IEnd= 162702 IEndB= 162702 NGot= 6291456 MDV= 6158505 LenX= 6158505 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563086478850 DIIS: error= 6.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -643.563086478850 IErMin= 1 ErrMin= 6.48D-04 ErrMax= 6.48D-04 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=4.34D-04 MaxDP=8.85D-03 OVMax= 2.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.34D-04 CP: 1.00D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563128608250 Delta-E= -0.000042129401 Rises=F Damp=F DIIS: error= 6.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -643.563128608250 IErMin= 2 ErrMin= 6.15D-04 ErrMax= 6.15D-04 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 2.87D-01 WtEn= 7.13D-01 Coeff-Com: 0.642D+00 0.358D+00 Coeff-En: 0.399D+00 0.601D+00 Coeff: 0.469D+00 0.531D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=4.11D-03 DE=-4.21D-05 OVMax= 6.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-04 CP: 1.00D+00 6.39D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563172594275 Delta-E= -0.000043986025 Rises=F Damp=F DIIS: error= 6.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -643.563172594275 IErMin= 2 ErrMin= 6.15D-04 ErrMax= 6.92D-04 EMaxC= 1.00D-01 BMatC= 3.84D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 Coeff-Com: 0.244D+00 0.401D+00 0.355D+00 Coeff-En: 0.000D+00 0.416D+00 0.584D+00 Coeff: 0.672D-01 0.412D+00 0.521D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=2.64D-03 DE=-4.40D-05 OVMax= 2.33D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.54D-05 CP: 1.00D+00 6.56D-01 5.98D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563238612642 Delta-E= -0.000066018367 Rises=F Damp=F DIIS: error= 3.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -643.563238612642 IErMin= 4 ErrMin= 3.17D-04 ErrMax= 3.17D-04 EMaxC= 1.00D-01 BMatC= 7.10D-05 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03 Coeff-Com: 0.872D-01 0.215D+00 0.328D+00 0.370D+00 Coeff-En: 0.000D+00 0.000D+00 0.219D+00 0.781D+00 Coeff: 0.870D-01 0.214D+00 0.327D+00 0.372D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=9.89D-04 DE=-6.60D-05 OVMax= 1.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 6.98D-01 6.80D-01 5.84D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563255261838 Delta-E= -0.000016649196 Rises=F Damp=F DIIS: error= 9.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -643.563255261838 IErMin= 5 ErrMin= 9.46D-05 ErrMax= 9.46D-05 EMaxC= 1.00D-01 BMatC= 3.56D-06 BMatP= 7.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-01 0.936D-01 0.186D+00 0.276D+00 0.416D+00 Coeff: 0.291D-01 0.936D-01 0.186D+00 0.276D+00 0.416D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.09D-04 DE=-1.66D-05 OVMax= 4.45D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 6.96D-01 7.06D-01 6.47D-01 9.03D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256063287 Delta-E= -0.000000801449 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -643.563256063287 IErMin= 6 ErrMin= 5.20D-05 ErrMax= 5.20D-05 EMaxC= 1.00D-01 BMatC= 8.57D-07 BMatP= 3.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.938D-02 0.569D-01 0.131D+00 0.335D+00 0.469D+00 Coeff: -0.128D-02 0.938D-02 0.569D-01 0.131D+00 0.335D+00 0.469D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.32D-04 DE=-8.01D-07 OVMax= 4.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.02D-06 CP: 1.00D+00 6.97D-01 7.21D-01 6.80D-01 1.06D+00 CP: 1.06D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256329066 Delta-E= -0.000000265779 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -643.563256329066 IErMin= 7 ErrMin= 2.76D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 8.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01-0.302D-01-0.266D-01 0.714D-02 0.109D+00 0.314D+00 Coeff-Com: 0.637D+00 Coeff: -0.109D-01-0.302D-01-0.266D-01 0.714D-02 0.109D+00 0.314D+00 Coeff: 0.637D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=1.48D-04 DE=-2.66D-07 OVMax= 4.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 1.00D+00 6.99D-01 7.31D-01 7.01D-01 1.17D+00 CP: 1.31D+00 1.25D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256411603 Delta-E= -0.000000082537 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -643.563256411603 IErMin= 8 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 6.69D-08 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-02-0.185D-01-0.287D-01-0.265D-01-0.297D-01 0.422D-01 Coeff-Com: 0.483D+00 0.582D+00 Coeff: -0.451D-02-0.185D-01-0.287D-01-0.265D-01-0.297D-01 0.422D-01 Coeff: 0.483D+00 0.582D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=7.68D-05 DE=-8.25D-08 OVMax= 1.98D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 6.99D-01 7.38D-01 7.16D-01 1.26D+00 CP: 1.39D+00 1.41D+00 1.08D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256444312 Delta-E= -0.000000032710 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -643.563256444312 IErMin= 9 ErrMin= 5.69D-06 ErrMax= 5.69D-06 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 6.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-03-0.144D-02-0.870D-02-0.195D-01-0.626D-01-0.103D+00 Coeff-Com: 0.243D-01 0.311D+00 0.860D+00 Coeff: 0.712D-03-0.144D-02-0.870D-02-0.195D-01-0.626D-01-0.103D+00 Coeff: 0.243D-01 0.311D+00 0.860D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=6.65D-05 DE=-3.27D-08 OVMax= 1.72D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.36D-07 CP: 1.00D+00 7.00D-01 7.41D-01 7.25D-01 1.32D+00 CP: 1.49D+00 1.59D+00 1.38D+00 1.25D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256454469 Delta-E= -0.000000010157 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -643.563256454469 IErMin=10 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D-03 0.137D-02-0.140D-02-0.865D-02-0.357D-01-0.644D-01 Coeff-Com: -0.497D-01 0.104D+00 0.533D+00 0.520D+00 Coeff: 0.933D-03 0.137D-02-0.140D-02-0.865D-02-0.357D-01-0.644D-01 Coeff: -0.497D-01 0.104D+00 0.533D+00 0.520D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=6.21D-07 MaxDP=1.46D-05 DE=-1.02D-08 OVMax= 2.81D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.00D+00 7.00D-01 7.41D-01 7.25D-01 1.32D+00 CP: 1.51D+00 1.64D+00 1.45D+00 1.33D+00 9.62D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256455835 Delta-E= -0.000000001366 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -643.563256455835 IErMin=11 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-03 0.251D-02 0.444D-02 0.358D-02 0.234D-02 0.340D-02 Coeff-Com: -0.575D-01-0.871D-01 0.861D-02 0.485D+00 0.634D+00 Coeff: 0.541D-03 0.251D-02 0.444D-02 0.358D-02 0.234D-02 0.340D-02 Coeff: -0.575D-01-0.871D-01 0.861D-02 0.485D+00 0.634D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=8.64D-06 DE=-1.37D-09 OVMax= 1.44D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 7.00D-01 7.41D-01 7.25D-01 1.32D+00 CP: 1.52D+00 1.65D+00 1.48D+00 1.39D+00 1.17D+00 CP: 1.07D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256456754 Delta-E= -0.000000000919 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -643.563256456754 IErMin=12 ErrMin= 7.02D-07 ErrMax= 7.02D-07 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-04 0.318D-03 0.108D-02 0.201D-02 0.787D-02 0.162D-01 Coeff-Com: -0.259D-02-0.524D-01-0.109D+00 0.419D-01 0.163D+00 0.932D+00 Coeff: -0.925D-04 0.318D-03 0.108D-02 0.201D-02 0.787D-02 0.162D-01 Coeff: -0.259D-02-0.524D-01-0.109D+00 0.419D-01 0.163D+00 0.932D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=6.05D-06 DE=-9.19D-10 OVMax= 7.74D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 7.00D-01 7.41D-01 7.25D-01 1.32D+00 CP: 1.52D+00 1.65D+00 1.48D+00 1.43D+00 1.29D+00 CP: 1.19D+00 1.22D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256456927 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -643.563256456927 IErMin=13 ErrMin= 4.08D-07 ErrMax= 4.08D-07 EMaxC= 1.00D-01 BMatC= 4.46D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03-0.463D-03-0.699D-03 0.454D-04 0.368D-02 0.620D-02 Coeff-Com: 0.162D-01 0.377D-02-0.493D-01-0.135D+00-0.116D+00 0.352D+00 Coeff-Com: 0.920D+00 Coeff: -0.138D-03-0.463D-03-0.699D-03 0.454D-04 0.368D-02 0.620D-02 Coeff: 0.162D-01 0.377D-02-0.493D-01-0.135D+00-0.116D+00 0.352D+00 Coeff: 0.920D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=3.75D-06 DE=-1.73D-10 OVMax= 5.00D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.39D-08 CP: 1.00D+00 7.00D-01 7.41D-01 7.25D-01 1.32D+00 CP: 1.51D+00 1.64D+00 1.48D+00 1.44D+00 1.33D+00 CP: 1.31D+00 1.44D+00 1.09D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256456980 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -643.563256456980 IErMin=14 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 6.30D-12 BMatP= 4.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04-0.147D-03-0.280D-03-0.272D-03-0.106D-02-0.263D-02 Coeff-Com: 0.138D-02 0.110D-01 0.104D-01-0.249D-01-0.356D-01-0.116D+00 Coeff-Com: 0.143D+00 0.101D+01 Coeff: -0.109D-04-0.147D-03-0.280D-03-0.272D-03-0.106D-02-0.263D-02 Coeff: 0.138D-02 0.110D-01 0.104D-01-0.249D-01-0.356D-01-0.116D+00 Coeff: 0.143D+00 0.101D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=1.29D-06 DE=-5.32D-11 OVMax= 1.36D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 7.00D-01 7.41D-01 7.25D-01 1.32D+00 CP: 1.51D+00 1.64D+00 1.48D+00 1.44D+00 1.33D+00 CP: 1.33D+00 1.50D+00 1.26D+00 1.30D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256456988 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -643.563256456988 IErMin=15 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 5.61D-12 BMatP= 6.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04-0.423D-04-0.100D-03-0.216D-03-0.143D-02-0.302D-02 Coeff-Com: -0.169D-02 0.778D-02 0.158D-01 0.337D-02-0.747D-02-0.142D+00 Coeff-Com: -0.411D-01 0.737D+00 0.433D+00 Coeff: 0.126D-04-0.423D-04-0.100D-03-0.216D-03-0.143D-02-0.302D-02 Coeff: -0.169D-02 0.778D-02 0.158D-01 0.337D-02-0.747D-02-0.142D+00 Coeff: -0.411D-01 0.737D+00 0.433D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=4.63D-07 DE=-7.73D-12 OVMax= 4.91D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 7.00D-01 7.41D-01 7.25D-01 1.32D+00 CP: 1.51D+00 1.64D+00 1.48D+00 1.44D+00 1.33D+00 CP: 1.33D+00 1.51D+00 1.30D+00 1.40D+00 8.71D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.563256456991 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -643.563256456991 IErMin=16 ErrMin= 3.82D-08 ErrMax= 3.82D-08 EMaxC= 1.00D-01 BMatC= 7.92D-13 BMatP= 5.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04 0.188D-04 0.281D-04-0.557D-04-0.611D-03-0.116D-02 Coeff-Com: -0.165D-02 0.161D-02 0.721D-02 0.105D-01 0.657D-02-0.567D-01 Coeff-Com: -0.727D-01 0.146D+00 0.293D+00 0.667D+00 Coeff: 0.126D-04 0.188D-04 0.281D-04-0.557D-04-0.611D-03-0.116D-02 Coeff: -0.165D-02 0.161D-02 0.721D-02 0.105D-01 0.657D-02-0.567D-01 Coeff: -0.727D-01 0.146D+00 0.293D+00 0.667D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=9.11D-09 MaxDP=1.91D-07 DE=-3.18D-12 OVMax= 3.81D-07 SCF Done: E(UB+HF-LYP) = -643.563256457 A.U. after 16 cycles Convg = 0.9113D-08 -V/T = 2.1242 S**2 = 0.7700 KE= 5.724496325947D+02 PE=-2.659162316269D+03 EE= 8.734512880576D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7700, after 0.7503 Leave Link 502 at Wed Jul 2 10:09:27 2008, MaxMem= 6291456 cpu: 146.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 112 NOA= 42 NOB= 41 NVA= 70 NVB= 71 **** Warning!!: The largest alpha MO coefficient is 0.11754555D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98821502D-01 **** Warning!!: The largest beta MO coefficient is 0.11409239D+02 Leave Link 801 at Wed Jul 2 10:09:27 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1686 LenP2D= 9410. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 4 by ecpmxn. Leave Link 1101 at Wed Jul 2 10:09:28 2008, MaxMem= 6291456 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 2 10:09:29 2008, MaxMem= 6291456 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291366. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. Estimated number of processors is: 2 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. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed Jul 2 10:10:04 2008, MaxMem= 6291456 cpu: 97.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291366 using IRadAn= 2. Generate precomputed XC quadrature information. Estimated number of processors is: 6 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. Estimated number of processors is: 6 AX will form 3 AO Fock derivatives at one time. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 1. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 2. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 3. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 4. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 5. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 6. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 7. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 8. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 9. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 10. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 11. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 12. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 13. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 14. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 15. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 2 vectors were produced by pass 16. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. Inv2: IOpt= 1 Iter= 1 AM= 1.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 50 with in-core refinement. Estimated number of processors is: 6 FullF1: Do perturbations 1 to 3. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. SCF Polarizability for W= 0.000000: 1 2 3 1 0.124233D+03 2 -0.535911D+01 0.927203D+02 3 -0.207589D+01 -0.714063D+01 0.124346D+03 Isotropic polarizability for W= 0.000000 113.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 2 10:10:38 2008, MaxMem= 6291456 cpu: 196.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40979 -14.40884 -14.40433 -14.40315 -10.34037 Alpha occ. eigenvalues -- -10.33775 -10.29664 -10.29503 -10.29218 -10.29077 Alpha occ. eigenvalues -- -4.38253 -2.89414 -2.88885 -2.88845 -0.98618 Alpha occ. eigenvalues -- -0.97410 -0.96983 -0.96715 -0.90466 -0.80438 Alpha occ. eigenvalues -- -0.67587 -0.59851 -0.59697 -0.50551 -0.43914 Alpha occ. eigenvalues -- -0.41295 -0.40754 -0.40693 -0.40244 -0.39857 Alpha occ. eigenvalues -- -0.39731 -0.39352 -0.38810 -0.38474 -0.37265 Alpha occ. eigenvalues -- -0.37201 -0.36598 -0.36428 -0.36242 -0.36131 Alpha occ. eigenvalues -- -0.32620 -0.25601 Alpha virt. eigenvalues -- -0.15719 -0.05987 -0.05362 -0.05317 -0.03655 Alpha virt. eigenvalues -- -0.02032 -0.01695 -0.00212 -0.00185 0.02749 Alpha virt. eigenvalues -- 0.03055 0.06317 0.06432 0.07382 0.07716 Alpha virt. eigenvalues -- 0.11103 0.11556 0.15363 0.18489 0.20317 Alpha virt. eigenvalues -- 0.23869 0.25856 0.26541 0.27823 0.31221 Alpha virt. eigenvalues -- 0.32025 0.32334 0.33803 0.34221 0.34654 Alpha virt. eigenvalues -- 0.36897 0.37963 0.39862 0.40726 0.42661 Alpha virt. eigenvalues -- 0.44135 0.46916 0.47616 0.50685 0.52275 Alpha virt. eigenvalues -- 0.55528 0.56949 0.59510 0.59636 0.60235 Alpha virt. eigenvalues -- 0.62009 0.64657 0.67299 0.67501 0.70037 Alpha virt. eigenvalues -- 0.72805 0.74603 0.77443 0.87243 0.87650 Alpha virt. eigenvalues -- 0.89850 0.92261 0.96616 0.97524 0.99588 Alpha virt. eigenvalues -- 1.17962 1.23693 1.24496 1.28934 1.42980 Alpha virt. eigenvalues -- 1.47047 1.49066 1.53972 1.56026 3.56186 Beta occ. eigenvalues -- -14.40441 -14.40361 -14.40343 -14.40244 -10.34053 Beta occ. eigenvalues -- -10.32881 -10.29669 -10.29508 -10.29460 -10.29320 Beta occ. eigenvalues -- -4.38261 -2.89409 -2.88939 -2.88895 -0.98185 Beta occ. eigenvalues -- -0.96890 -0.96690 -0.96091 -0.89455 -0.79489 Beta occ. eigenvalues -- -0.67343 -0.59706 -0.59363 -0.49292 -0.42402 Beta occ. eigenvalues -- -0.40997 -0.40302 -0.40167 -0.39900 -0.39573 Beta occ. eigenvalues -- -0.39284 -0.38537 -0.38274 -0.37914 -0.37112 Beta occ. eigenvalues -- -0.37019 -0.36415 -0.36346 -0.36125 -0.36038 Beta occ. eigenvalues -- -0.30934 Beta virt. eigenvalues -- -0.18067 -0.14753 -0.05634 -0.05054 -0.04804 Beta virt. eigenvalues -- -0.03332 -0.01969 -0.00937 -0.00062 0.00522 Beta virt. eigenvalues -- 0.03063 0.03157 0.06599 0.06775 0.07978 Beta virt. eigenvalues -- 0.09365 0.11222 0.12122 0.15963 0.18602 Beta virt. eigenvalues -- 0.20585 0.23891 0.26139 0.27088 0.27932 Beta virt. eigenvalues -- 0.31360 0.32069 0.32247 0.34006 0.34481 Beta virt. eigenvalues -- 0.34648 0.37204 0.38069 0.39991 0.41152 Beta virt. eigenvalues -- 0.42726 0.44769 0.47451 0.47759 0.50818 Beta virt. eigenvalues -- 0.53269 0.55798 0.57443 0.59819 0.60443 Beta virt. eigenvalues -- 0.60645 0.62590 0.65070 0.67464 0.67959 Beta virt. eigenvalues -- 0.70189 0.72867 0.75221 0.77850 0.87358 Beta virt. eigenvalues -- 0.87962 0.90224 0.92609 0.96936 0.97874 Beta virt. eigenvalues -- 1.00033 1.18462 1.23729 1.25354 1.28799 Beta virt. eigenvalues -- 1.43374 1.47383 1.49332 1.54397 1.56575 Beta virt. eigenvalues -- 3.56316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179997 0.302025 -0.054059 -0.054335 0.143307 0.144523 2 C 0.302025 5.499817 0.051792 0.050675 -0.040038 -0.039863 3 C -0.054059 0.051792 5.369941 -0.052206 -0.004212 -0.012712 4 C -0.054335 0.050675 -0.052206 5.376026 -0.012959 -0.004240 5 C 0.143307 -0.040038 -0.004212 -0.012959 5.325659 -0.020376 6 C 0.144523 -0.039863 -0.012712 -0.004240 -0.020376 5.319774 7 N 0.025184 -0.004715 -0.000592 0.000077 -0.003047 0.846682 8 N 0.026096 -0.004666 0.000081 -0.000618 0.842862 -0.003024 9 N -0.005492 0.021872 0.874590 -0.003198 0.000093 -0.000343 10 N -0.005455 0.022573 -0.003193 0.871315 -0.000363 0.000096 11 Cu -0.033326 0.348351 -0.042852 -0.042837 -0.007575 -0.007461 7 8 9 10 11 1 C 0.025184 0.026096 -0.005492 -0.005455 -0.033326 2 C -0.004715 -0.004666 0.021872 0.022573 0.348351 3 C -0.000592 0.000081 0.874590 -0.003193 -0.042852 4 C 0.000077 -0.000618 -0.003198 0.871315 -0.042837 5 C -0.003047 0.842862 0.000093 -0.000363 -0.007575 6 C 0.846682 -0.003024 -0.000343 0.000096 -0.007461 7 N 6.111426 -0.000073 -0.000243 0.000001 0.003740 8 N -0.000073 6.107801 0.000001 -0.000234 0.003815 9 N -0.000243 0.000001 6.104752 0.000001 0.004570 10 N 0.000001 -0.000234 0.000001 6.100898 0.004705 11 Cu 0.003740 0.003815 0.004570 0.004705 18.254470 Mulliken atomic charges: 1 1 C 0.331534 2 C -0.207823 3 C -0.126577 4 C -0.127700 5 C -0.223350 6 C -0.223057 7 N 0.021561 8 N 0.027959 9 N 0.003396 10 N 0.009656 11 Cu 0.514401 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.331534 2 C -0.207823 3 C -0.126577 4 C -0.127700 5 C -0.223350 6 C -0.223057 7 N 0.021561 8 N 0.027959 9 N 0.003396 10 N 0.009656 11 Cu 0.514401 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.875496 -0.148525 0.003527 0.003591 -0.028891 -0.027097 2 C -0.148525 0.097500 -0.005274 -0.005556 0.004849 0.004488 3 C 0.003527 -0.005274 -0.002608 0.003604 0.000065 0.000734 4 C 0.003591 -0.005556 0.003604 -0.002096 0.000697 0.000076 5 C -0.028891 0.004849 0.000065 0.000697 -0.161782 0.000388 6 C -0.027097 0.004488 0.000734 0.000076 0.000388 -0.161825 7 N -0.013777 0.001826 -0.000368 -0.000016 0.000605 -0.000110 8 N -0.013652 0.001820 -0.000015 -0.000368 0.000627 0.000581 9 N 0.001494 -0.003077 0.000201 -0.000049 -0.000012 -0.000098 10 N 0.001479 -0.003042 -0.000050 0.000271 -0.000098 -0.000012 11 Cu -0.042923 0.066105 -0.017620 -0.017767 0.004242 0.004101 7 8 9 10 11 1 C -0.013777 -0.013652 0.001494 0.001479 -0.042923 2 C 0.001826 0.001820 -0.003077 -0.003042 0.066105 3 C -0.000368 -0.000015 0.000201 -0.000050 -0.017620 4 C -0.000016 -0.000368 -0.000049 0.000271 -0.017767 5 C 0.000605 0.000627 -0.000012 -0.000098 0.004242 6 C -0.000110 0.000581 -0.000098 -0.000012 0.004101 7 N 0.279574 0.000035 -0.000044 0.000000 0.001319 8 N 0.000035 0.279192 0.000000 -0.000042 0.001302 9 N -0.000044 0.000000 0.036184 0.000024 -0.001369 10 N 0.000000 -0.000042 0.000024 0.035778 -0.001314 11 Cu 0.001319 0.001302 -0.001369 -0.001314 0.170816 Mulliken atomic spin densities: 1 1 C 0.610723 2 C 0.011116 3 C -0.017804 4 C -0.017613 5 C -0.179310 6 C -0.178773 7 N 0.269042 8 N 0.269479 9 N 0.033254 10 N 0.032994 11 Cu 0.166891 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.338039 2 C 0.019187 3 C 0.042198 4 C 0.032852 5 C -0.046042 6 C -0.033058 7 N -0.175959 8 N -0.161302 9 N -0.236468 10 N -0.224878 11 Cu 0.445431 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338039 2 C 0.019187 3 C 0.042198 4 C 0.032852 5 C -0.046042 6 C -0.033058 7 N -0.175959 8 N -0.161302 9 N -0.236468 10 N -0.224878 11 Cu 0.445431 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1912.4397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1978 Y= -5.3974 Z= 2.7552 Tot= 6.8520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9067 YY= -68.3801 ZZ= -77.6007 XY= 12.1864 XZ= -12.0865 YZ= -11.1840 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2776 YY= 8.2491 ZZ= -0.9715 XY= 12.1864 XZ= -12.0865 YZ= -11.1840 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.6036 YYY= -64.1939 ZZZ= -126.6464 XYY= -9.3253 XXY= -24.7340 XXZ= -49.1715 XZZ= -35.2414 YZZ= -42.2236 YYZ= -38.4846 XYZ= 4.0830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1070.8748 YYYY= -505.4969 ZZZZ= -1315.8723 XXXY= 182.9114 XXXZ= -39.7457 YYYX= 146.7795 YYYZ= -103.8513 ZZZX= -150.9408 ZZZY= -140.6622 XXYY= -279.7605 XXZZ= -376.5311 YYZZ= -265.1101 XXYZ= -61.1849 YYXZ= -15.8485 ZZXY= 23.9920 N-N= 5.696981391601D+02 E-N=-2.659162315437D+03 KE= 5.724496325947D+02 Exact polarizability: 124.233 -5.359 92.720 -2.076 -7.141 124.346 Approx polarizability: 214.599 -22.382 137.785 19.924 -11.686 196.548 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.09161 102.98910 36.74907 34.35347 2 C(13) -0.01800 -20.23400 -7.21999 -6.74934 3 C(13) 0.00781 8.78188 3.13359 2.92932 4 C(13) 0.00809 9.09935 3.24688 3.03522 5 C(13) -0.04748 -53.38051 -19.04749 -17.80582 6 C(13) -0.04739 -53.27990 -19.01159 -17.77226 7 N(14) 0.04273 13.80590 4.92629 4.60515 8 N(14) 0.04273 13.80531 4.92608 4.60496 9 N(14) 0.00586 1.89467 0.67607 0.63199 10 N(14) 0.00580 1.87361 0.66855 0.62497 11 Cu(63) 0.00000 0.00557 0.00199 0.00186 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.190041 0.508888 -0.318847 2 Atom -0.010224 0.021773 -0.011549 3 Atom 0.009792 -0.008158 -0.001634 4 Atom 0.001277 -0.017263 0.015986 5 Atom 0.079641 -0.071018 -0.008623 6 Atom 0.008304 -0.090048 0.081744 7 Atom -0.134430 0.398187 -0.263757 8 Atom -0.174649 0.370261 -0.195613 9 Atom 0.016877 0.023047 -0.039924 10 Atom -0.039306 0.052730 -0.013424 11 Atom -0.031885 0.095594 -0.063709 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.369449 -0.069367 -0.161248 2 Atom 0.017605 -0.007953 -0.007396 3 Atom -0.018140 -0.001864 0.002222 4 Atom -0.001998 0.009497 0.007250 5 Atom -0.079684 0.008110 0.012857 6 Atom -0.036847 0.057356 0.010308 7 Atom 0.251660 -0.089985 -0.115974 8 Atom 0.304828 -0.048131 -0.103232 9 Atom 0.057882 -0.011390 -0.009178 10 Atom 0.016845 -0.007539 -0.046061 11 Atom 0.038952 0.019934 -0.000729 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3492 -46.858 -16.720 -15.630 -0.5421 0.3747 0.7521 1 C(13) Bbb -0.3491 -46.842 -16.714 -15.625 0.7445 -0.2009 0.6367 Bcc 0.6983 93.700 33.435 31.255 0.3897 0.9051 -0.1701 Baa -0.0206 -2.765 -0.987 -0.922 0.8196 -0.2506 0.5152 2 C(13) Bbb -0.0113 -1.513 -0.540 -0.505 -0.3983 0.3972 0.8268 Bcc 0.0319 4.278 1.526 1.427 0.4118 0.8828 -0.2258 Baa -0.0195 -2.612 -0.932 -0.871 0.5239 0.8503 -0.0512 3 C(13) Bbb -0.0019 -0.257 -0.092 -0.086 0.1281 -0.0192 0.9916 Bcc 0.0214 2.870 1.024 0.957 0.8421 -0.5260 -0.1190 Baa -0.0196 -2.628 -0.938 -0.877 0.2034 0.9473 -0.2474 4 C(13) Bbb -0.0019 -0.255 -0.091 -0.085 0.8897 -0.2843 -0.3572 Bcc 0.0215 2.883 1.029 0.962 0.4088 0.1474 0.9007 Baa -0.1076 -14.442 -5.153 -4.817 0.3926 0.9074 -0.1500 5 C(13) Bbb -0.0064 -0.858 -0.306 -0.286 0.0415 0.1454 0.9885 Bcc 0.1140 15.299 5.459 5.103 0.9188 -0.3943 0.0194 Baa -0.1070 -14.352 -5.121 -4.787 0.3732 0.9132 -0.1633 6 C(13) Bbb -0.0066 -0.881 -0.314 -0.294 0.7877 -0.4050 -0.4643 Bcc 0.1135 15.232 5.435 5.081 0.4902 -0.0446 0.8705 Baa -0.3103 -11.967 -4.270 -3.992 0.4912 -0.0320 0.8704 7 N(14) Bbb -0.2133 -8.228 -2.936 -2.745 0.7873 -0.4111 -0.4594 Bcc 0.5236 20.195 7.206 6.736 0.3726 0.9110 -0.1768 Baa -0.3111 -11.997 -4.281 -4.002 0.9137 -0.4061 0.0178 8 N(14) Bbb -0.2136 -8.238 -2.939 -2.748 0.0474 0.1499 0.9876 Bcc 0.5247 20.235 7.220 6.750 0.4037 0.9015 -0.1562 Baa -0.0425 -1.640 -0.585 -0.547 0.3619 -0.1918 0.9123 9 N(14) Bbb -0.0372 -1.434 -0.512 -0.478 -0.6329 0.6680 0.3915 Bcc 0.0797 3.073 1.097 1.025 0.6845 0.7190 -0.1204 Baa -0.0423 -1.633 -0.583 -0.545 0.9720 -0.2165 -0.0914 10 N(14) Bbb -0.0369 -1.422 -0.507 -0.474 0.1778 0.4232 0.8884 Bcc 0.0792 3.056 1.090 1.019 0.1536 0.8798 -0.4499 Baa -0.0754 -10.673 -3.808 -3.560 -0.4986 0.1173 0.8589 11 Cu(63) Bbb -0.0313 -4.432 -1.581 -1.478 0.8223 -0.2495 0.5115 Bcc 0.1067 15.105 5.390 5.038 0.2742 0.9613 0.0280 --------------------------------------------------------------------------------- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 2 10:10:39 2008, MaxMem= 6291456 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.25811226D+00-2.12351179D+00 1.08399187D+00 Polarizability= 1.24232542D+02-5.35910506D+00 9.27202581D+01 -2.07588814D+00-7.14063013D+00 1.24345739D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484135 -0.000613417 -0.000937846 2 6 -0.000674831 -0.000145844 0.000884094 3 6 0.000669666 -0.000282294 0.000160351 4 6 -0.000362585 0.000121412 -0.000365909 5 6 -0.000266642 0.000128220 0.000156474 6 6 0.000099526 -0.000120170 0.000361237 7 7 -0.000145064 0.000419454 -0.000262510 8 7 0.000228131 0.000269685 -0.000072914 9 7 -0.000353930 0.000633406 -0.000077835 10 7 0.000195285 0.000386873 0.000236675 11 29 0.000126310 -0.000797324 -0.000081817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937846 RMS 0.000414876 Leave Link 716 at Wed Jul 2 10:10:40 2008, MaxMem= 6291456 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Wed Jul 2 10:10:40 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 112 basis functions, 303 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 569.6672801505 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 2 10:10:40 2008, MaxMem= 6291456 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1686 LenP2D= 9410. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 707 NPtTot= 93554 NUsed= 98548 NTot= 98580 NSgBfM= 114 114 114 114. Leave Link 302 at Wed Jul 2 10:10:41 2008, MaxMem= 6291456 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 569.6364211408 hartrees. Leave Link 303 at Wed Jul 2 10:10:42 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7704 Leave Link 401 at Wed Jul 2 10:10:42 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98547 words used for storage of precomputed grid. IEnd= 162702 IEndB= 162702 NGot= 6291456 MDV= 6158505 LenX= 6158505 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555736223165 DIIS: error= 6.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -643.555736223165 IErMin= 1 ErrMin= 6.48D-04 ErrMax= 6.48D-04 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.44D-04 MaxDP=9.45D-03 OVMax= 2.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.44D-04 CP: 1.00D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555772353077 Delta-E= -0.000036129912 Rises=F Damp=F DIIS: error= 6.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -643.555772353077 IErMin= 2 ErrMin= 6.18D-04 ErrMax= 6.18D-04 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 2.87D-01 WtEn= 7.13D-01 Coeff-Com: 0.648D+00 0.352D+00 Coeff-En: 0.420D+00 0.580D+00 Coeff: 0.485D+00 0.515D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=4.07D-03 DE=-3.61D-05 OVMax= 7.19D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 6.33D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555833422607 Delta-E= -0.000061069530 Rises=F Damp=F DIIS: error= 6.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -643.555833422607 IErMin= 2 ErrMin= 6.18D-04 ErrMax= 6.68D-04 EMaxC= 1.00D-01 BMatC= 3.54D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: 0.253D+00 0.386D+00 0.361D+00 Coeff-En: 0.000D+00 0.383D+00 0.617D+00 Coeff: 0.705D-01 0.384D+00 0.546D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=2.70D-03 DE=-6.11D-05 OVMax= 2.45D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.85D-05 CP: 1.00D+00 6.52D-01 6.04D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555888106255 Delta-E= -0.000054683648 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -643.555888106255 IErMin= 4 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 9.33D-05 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.907D-01 0.201D+00 0.350D+00 0.358D+00 Coeff-En: 0.000D+00 0.000D+00 0.275D+00 0.725D+00 Coeff: 0.904D-01 0.200D+00 0.350D+00 0.359D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=5.04D-05 MaxDP=1.12D-03 DE=-5.47D-05 OVMax= 2.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 6.92D-01 7.05D-01 5.67D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555909589972 Delta-E= -0.000021483717 Rises=F Damp=F DIIS: error= 9.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -643.555909589972 IErMin= 5 ErrMin= 9.34D-05 ErrMax= 9.34D-05 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 9.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-01 0.844D-01 0.201D+00 0.266D+00 0.418D+00 Coeff: 0.305D-01 0.844D-01 0.201D+00 0.266D+00 0.418D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.23D-04 DE=-2.15D-05 OVMax= 4.92D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 6.91D-01 7.36D-01 6.34D-01 9.32D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910470605 Delta-E= -0.000000880633 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -643.555910470605 IErMin= 6 ErrMin= 5.40D-05 ErrMax= 5.40D-05 EMaxC= 1.00D-01 BMatC= 9.50D-07 BMatP= 3.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.357D-02 0.619D-01 0.128D+00 0.339D+00 0.469D+00 Coeff: -0.184D-02 0.357D-02 0.619D-01 0.128D+00 0.339D+00 0.469D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=7.77D-06 MaxDP=1.55D-04 DE=-8.81D-07 OVMax= 5.02D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.34D-06 CP: 1.00D+00 6.92D-01 7.53D-01 6.70D-01 1.10D+00 CP: 1.09D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910787929 Delta-E= -0.000000317324 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -643.555910787929 IErMin= 7 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 9.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01-0.342D-01-0.324D-01 0.395D-02 0.101D+00 0.311D+00 Coeff-Com: 0.663D+00 Coeff: -0.125D-01-0.342D-01-0.324D-01 0.395D-02 0.101D+00 0.311D+00 Coeff: 0.663D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=6.65D-06 MaxDP=1.79D-04 DE=-3.17D-07 OVMax= 5.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.24D-06 CP: 1.00D+00 6.95D-01 7.67D-01 6.96D-01 1.24D+00 CP: 1.38D+00 1.29D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910900034 Delta-E= -0.000000112105 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -643.555910900034 IErMin= 8 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 8.59D-08 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-02-0.200D-01-0.337D-01-0.273D-01-0.382D-01 0.401D-01 Coeff-Com: 0.515D+00 0.569D+00 Coeff: -0.532D-02-0.200D-01-0.337D-01-0.273D-01-0.382D-01 0.401D-01 Coeff: 0.515D+00 0.569D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=8.75D-05 DE=-1.12D-07 OVMax= 2.37D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 6.95D-01 7.75D-01 7.14D-01 1.34D+00 CP: 1.47D+00 1.48D+00 1.07D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910943102 Delta-E= -0.000000043068 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -643.555910943102 IErMin= 9 ErrMin= 6.99D-06 ErrMax= 6.99D-06 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 8.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-03-0.537D-03-0.960D-02-0.196D-01-0.685D-01-0.113D+00 Coeff-Com: 0.243D-01 0.320D+00 0.866D+00 Coeff: 0.988D-03-0.537D-03-0.960D-02-0.196D-01-0.685D-01-0.113D+00 Coeff: 0.243D-01 0.320D+00 0.866D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=8.26D-05 DE=-4.31D-08 OVMax= 2.22D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.40D-07 CP: 1.00D+00 6.96D-01 7.79D-01 7.25D-01 1.41D+00 CP: 1.59D+00 1.69D+00 1.39D+00 1.23D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910957284 Delta-E= -0.000000014181 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -643.555910957284 IErMin=10 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D-01 BMatC= 4.44D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02 0.192D-02-0.122D-02-0.812D-02-0.355D-01-0.625D-01 Coeff-Com: -0.488D-01 0.103D+00 0.495D+00 0.555D+00 Coeff: 0.109D-02 0.192D-02-0.122D-02-0.812D-02-0.355D-01-0.625D-01 Coeff: -0.488D-01 0.103D+00 0.495D+00 0.555D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=1.62D-05 DE=-1.42D-08 OVMax= 2.99D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.96D-07 CP: 1.00D+00 6.97D-01 7.80D-01 7.26D-01 1.41D+00 CP: 1.61D+00 1.74D+00 1.45D+00 1.31D+00 1.00D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910958724 Delta-E= -0.000000001441 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -643.555910958724 IErMin=11 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 4.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-03 0.259D-02 0.518D-02 0.383D-02 0.521D-02 0.962D-02 Coeff-Com: -0.599D-01-0.929D-01-0.226D-01 0.540D+00 0.608D+00 Coeff: 0.566D-03 0.259D-02 0.518D-02 0.383D-02 0.521D-02 0.962D-02 Coeff: -0.599D-01-0.929D-01-0.226D-01 0.540D+00 0.608D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=1.03D-05 DE=-1.44D-09 OVMax= 1.69D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 6.97D-01 7.80D-01 7.26D-01 1.41D+00 CP: 1.62D+00 1.75D+00 1.48D+00 1.38D+00 1.22D+00 CP: 1.06D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910959938 Delta-E= -0.000000001214 Rises=F Damp=F DIIS: error= 7.80D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -643.555910959938 IErMin=12 ErrMin= 7.80D-07 ErrMax= 7.80D-07 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.281D-03 0.127D-02 0.215D-02 0.939D-02 0.185D-01 Coeff-Com: -0.309D-02-0.563D-01-0.116D+00 0.495D-01 0.162D+00 0.932D+00 Coeff: -0.120D-03 0.281D-03 0.127D-02 0.215D-02 0.939D-02 0.185D-01 Coeff: -0.309D-02-0.563D-01-0.116D+00 0.495D-01 0.162D+00 0.932D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=6.15D-06 DE=-1.21D-09 OVMax= 8.67D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 6.97D-01 7.80D-01 7.25D-01 1.41D+00 CP: 1.62D+00 1.75D+00 1.48D+00 1.42D+00 1.35D+00 CP: 1.17D+00 1.22D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910960162 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -643.555910960162 IErMin=13 ErrMin= 4.57D-07 ErrMax= 4.57D-07 EMaxC= 1.00D-01 BMatC= 5.83D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03-0.522D-03-0.821D-03 0.593D-04 0.360D-02 0.561D-02 Coeff-Com: 0.166D-01 0.255D-02-0.455D-01-0.146D+00-0.102D+00 0.377D+00 Coeff-Com: 0.891D+00 Coeff: -0.163D-03-0.522D-03-0.821D-03 0.593D-04 0.360D-02 0.561D-02 Coeff: 0.166D-01 0.255D-02-0.455D-01-0.146D+00-0.102D+00 0.377D+00 Coeff: 0.891D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=3.59D-06 DE=-2.24D-10 OVMax= 5.81D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 1.00D+00 6.97D-01 7.79D-01 7.25D-01 1.41D+00 CP: 1.62D+00 1.74D+00 1.48D+00 1.43D+00 1.39D+00 CP: 1.29D+00 1.43D+00 1.09D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910960223 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -643.555910960223 IErMin=14 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 5.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-04-0.207D-03-0.399D-03-0.242D-03-0.720D-03-0.220D-02 Coeff-Com: 0.356D-02 0.111D-01 0.546D-02-0.450D-01-0.456D-01-0.551D-01 Coeff-Com: 0.244D+00 0.885D+00 Coeff: -0.288D-04-0.207D-03-0.399D-03-0.242D-03-0.720D-03-0.220D-02 Coeff: 0.356D-02 0.111D-01 0.546D-02-0.450D-01-0.456D-01-0.551D-01 Coeff: 0.244D+00 0.885D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=1.46D-06 DE=-6.07D-11 OVMax= 1.50D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.11D-08 CP: 1.00D+00 6.97D-01 7.79D-01 7.25D-01 1.41D+00 CP: 1.62D+00 1.74D+00 1.48D+00 1.43D+00 1.39D+00 CP: 1.31D+00 1.49D+00 1.24D+00 1.23D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910960229 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -643.555910960229 IErMin=14 ErrMin= 1.57D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-04-0.433D-04-0.125D-03-0.240D-03-0.174D-02-0.365D-02 Coeff-Com: -0.181D-02 0.936D-02 0.179D-01 0.247D-02-0.103D-01-0.156D+00 Coeff-Com: -0.371D-01 0.758D+00 0.423D+00 Coeff: 0.191D-04-0.433D-04-0.125D-03-0.240D-03-0.174D-02-0.365D-02 Coeff: -0.181D-02 0.936D-02 0.179D-01 0.247D-02-0.103D-01-0.156D+00 Coeff: -0.371D-01 0.758D+00 0.423D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=6.79D-07 DE=-5.68D-12 OVMax= 7.92D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 6.97D-01 7.79D-01 7.25D-01 1.41D+00 CP: 1.62D+00 1.74D+00 1.48D+00 1.43D+00 1.39D+00 CP: 1.32D+00 1.50D+00 1.31D+00 1.37D+00 8.17D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910960232 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -643.555910960232 IErMin=16 ErrMin= 2.84D-08 ErrMax= 2.84D-08 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04 0.206D-04 0.257D-04-0.665D-04-0.608D-03-0.107D-02 Coeff-Com: -0.154D-02 0.175D-02 0.663D-02 0.104D-01 0.459D-02-0.523D-01 Coeff-Com: -0.676D-01 0.116D+00 0.172D+00 0.812D+00 Coeff: 0.141D-04 0.206D-04 0.257D-04-0.665D-04-0.608D-03-0.107D-02 Coeff: -0.154D-02 0.175D-02 0.663D-02 0.104D-01 0.459D-02-0.523D-01 Coeff: -0.676D-01 0.116D+00 0.172D+00 0.812D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.68D-07 DE=-3.64D-12 OVMax= 4.95D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 7.12D-09 CP: 1.00D+00 6.97D-01 7.79D-01 7.25D-01 1.41D+00 CP: 1.62D+00 1.74D+00 1.48D+00 1.43D+00 1.39D+00 CP: 1.32D+00 1.51D+00 1.33D+00 1.45D+00 8.69D-01 CP: 9.90D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.555910960234 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -643.555910960234 IErMin=17 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 5.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-05 0.187D-04 0.409D-04 0.232D-04 0.730D-04 0.181D-03 Coeff-Com: -0.396D-03-0.849D-03-0.247D-03 0.425D-02 0.382D-02 0.156D-02 Coeff-Com: -0.238D-01-0.659D-01 0.143D-01 0.380D+00 0.687D+00 Coeff: 0.350D-05 0.187D-04 0.409D-04 0.232D-04 0.730D-04 0.181D-03 Coeff: -0.396D-03-0.849D-03-0.247D-03 0.425D-02 0.382D-02 0.156D-02 Coeff: -0.238D-01-0.659D-01 0.143D-01 0.380D+00 0.687D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=1.03D-07 DE=-1.82D-12 OVMax= 2.63D-07 SCF Done: E(UB+HF-LYP) = -643.555910960 A.U. after 17 cycles Convg = 0.4610D-08 -V/T = 2.1243 S**2 = 0.7710 KE= 5.724039945377D+02 PE=-2.659002066065D+03 EE= 8.734057394266D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7710, after 0.7504 Leave Link 502 at Wed Jul 2 10:11:07 2008, MaxMem= 6291456 cpu: 153.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 112 NOA= 42 NOB= 41 NVA= 70 NVB= 71 **** Warning!!: The largest alpha MO coefficient is 0.11733129D+02 **** Warning!!: The smallest alpha delta epsilon is 0.92812212D-01 **** Warning!!: The largest beta MO coefficient is 0.11376280D+02 Leave Link 801 at Wed Jul 2 10:11:07 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1686 LenP2D= 9410. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 4 by ecpmxn. Leave Link 1101 at Wed Jul 2 10:11:08 2008, MaxMem= 6291456 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 2 10:11:09 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291366. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. Estimated number of processors is: 2 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. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed Jul 2 10:11:45 2008, MaxMem= 6291456 cpu: 98.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291366 using IRadAn= 2. Generate precomputed XC quadrature information. Estimated number of processors is: 6 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. Estimated number of processors is: 6 AX will form 3 AO Fock derivatives at one time. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 1. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 2. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 3. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 4. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 5. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 6. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 7. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 8. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 9. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 10. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 11. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 12. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 13. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 14. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 15. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 2 vectors were produced by pass 16. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. Inv2: IOpt= 1 Iter= 1 AM= 9.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 50 with in-core refinement. Estimated number of processors is: 6 FullF1: Do perturbations 1 to 3. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. SCF Polarizability for W= 0.000000: 1 2 3 1 0.127883D+03 2 -0.115125D+01 0.100721D+03 3 -0.488423D+01 -0.107345D+02 0.128211D+03 Isotropic polarizability for W= 0.000000 118.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 2 10:12:20 2008, MaxMem= 6291456 cpu: 195.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41162 -14.41053 -14.40107 -14.39995 -10.34141 Alpha occ. eigenvalues -- -10.33895 -10.29431 -10.29276 -10.29206 -10.29048 Alpha occ. eigenvalues -- -4.38458 -2.89628 -2.89071 -2.89030 -0.98593 Alpha occ. eigenvalues -- -0.97221 -0.97107 -0.96337 -0.90434 -0.80402 Alpha occ. eigenvalues -- -0.67580 -0.59796 -0.59696 -0.50471 -0.43874 Alpha occ. eigenvalues -- -0.41367 -0.40788 -0.40383 -0.40028 -0.39690 Alpha occ. eigenvalues -- -0.39682 -0.39177 -0.38593 -0.38325 -0.37228 Alpha occ. eigenvalues -- -0.37055 -0.36775 -0.36595 -0.36406 -0.36265 Alpha occ. eigenvalues -- -0.32577 -0.25660 Alpha virt. eigenvalues -- -0.16378 -0.06032 -0.05704 -0.05395 -0.03950 Alpha virt. eigenvalues -- -0.02036 -0.01859 -0.00951 -0.00147 0.02629 Alpha virt. eigenvalues -- 0.03195 0.05154 0.05961 0.07026 0.07362 Alpha virt. eigenvalues -- 0.11105 0.11365 0.15450 0.18530 0.20326 Alpha virt. eigenvalues -- 0.24154 0.26126 0.26625 0.27939 0.31161 Alpha virt. eigenvalues -- 0.32355 0.32442 0.33619 0.34256 0.34888 Alpha virt. eigenvalues -- 0.37082 0.38126 0.40031 0.40888 0.43270 Alpha virt. eigenvalues -- 0.44480 0.46799 0.47721 0.50853 0.52568 Alpha virt. eigenvalues -- 0.55474 0.57146 0.59450 0.59692 0.60628 Alpha virt. eigenvalues -- 0.61921 0.64788 0.67591 0.67780 0.70468 Alpha virt. eigenvalues -- 0.72893 0.74486 0.77301 0.87496 0.87715 Alpha virt. eigenvalues -- 0.89698 0.92256 0.96446 0.97255 0.99404 Alpha virt. eigenvalues -- 1.18045 1.24098 1.24485 1.28745 1.43080 Alpha virt. eigenvalues -- 1.47163 1.49394 1.54227 1.56095 3.55702 Beta occ. eigenvalues -- -14.40639 -14.40526 -14.40045 -14.39933 -10.34178 Beta occ. eigenvalues -- -10.33014 -10.29667 -10.29514 -10.29206 -10.29049 Beta occ. eigenvalues -- -4.38479 -2.89653 -2.89139 -2.89088 -0.98030 Beta occ. eigenvalues -- -0.96857 -0.96407 -0.96160 -0.89442 -0.79510 Beta occ. eigenvalues -- -0.67337 -0.59662 -0.59372 -0.49228 -0.42452 Beta occ. eigenvalues -- -0.40776 -0.40158 -0.40102 -0.39633 -0.39490 Beta occ. eigenvalues -- -0.39151 -0.38389 -0.38162 -0.38007 -0.37176 Beta occ. eigenvalues -- -0.36895 -0.36607 -0.36508 -0.36290 -0.36163 Beta occ. eigenvalues -- -0.30891 Beta virt. eigenvalues -- -0.18350 -0.15233 -0.05621 -0.05150 -0.05125 Beta virt. eigenvalues -- -0.03655 -0.01868 -0.01165 -0.00801 0.00498 Beta virt. eigenvalues -- 0.03019 0.03200 0.05374 0.06490 0.07326 Beta virt. eigenvalues -- 0.09253 0.11238 0.11947 0.15998 0.18622 Beta virt. eigenvalues -- 0.20580 0.24180 0.26388 0.27210 0.27985 Beta virt. eigenvalues -- 0.31328 0.32353 0.32404 0.33815 0.34507 Beta virt. eigenvalues -- 0.34883 0.37372 0.38259 0.40144 0.41323 Beta virt. eigenvalues -- 0.43327 0.45032 0.47444 0.47869 0.50978 Beta virt. eigenvalues -- 0.53457 0.55752 0.57635 0.59980 0.60434 Beta virt. eigenvalues -- 0.60821 0.62557 0.65152 0.67794 0.68153 Beta virt. eigenvalues -- 0.70611 0.72947 0.75158 0.77749 0.87612 Beta virt. eigenvalues -- 0.88042 0.90074 0.92588 0.96791 0.97656 Beta virt. eigenvalues -- 0.99886 1.18562 1.24161 1.25293 1.28615 Beta virt. eigenvalues -- 1.43474 1.47487 1.49674 1.54609 1.56596 Beta virt. eigenvalues -- 3.55857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.173560 0.307653 -0.056253 -0.056063 0.144073 0.142697 2 C 0.307653 5.476487 0.055253 0.055215 -0.040156 -0.040047 3 C -0.056253 0.055253 5.381462 -0.054776 -0.004123 -0.012731 4 C -0.056063 0.055215 -0.054776 5.376416 -0.012630 -0.004101 5 C 0.144073 -0.040156 -0.004123 -0.012630 5.316790 -0.019545 6 C 0.142697 -0.040047 -0.012731 -0.004101 -0.019545 5.322508 7 N 0.025719 -0.004732 -0.000721 0.000077 -0.003050 0.845065 8 N 0.024573 -0.004748 0.000077 -0.000726 0.848592 -0.002996 9 N -0.005593 0.025562 0.860282 -0.003242 0.000103 -0.000249 10 N -0.005588 0.024441 -0.003251 0.863991 -0.000237 0.000103 11 Cu -0.034022 0.349890 -0.042596 -0.043047 -0.007370 -0.007568 7 8 9 10 11 1 C 0.025719 0.024573 -0.005593 -0.005588 -0.034022 2 C -0.004732 -0.004748 0.025562 0.024441 0.349890 3 C -0.000721 0.000077 0.860282 -0.003251 -0.042596 4 C 0.000077 -0.000726 -0.003242 0.863991 -0.043047 5 C -0.003050 0.848592 0.000103 -0.000237 -0.007370 6 C 0.845065 -0.002996 -0.000249 0.000103 -0.007568 7 N 6.109644 -0.000075 -0.000221 0.000001 0.003954 8 N -0.000075 6.113863 0.000001 -0.000229 0.004049 9 N -0.000221 0.000001 6.094010 0.000002 0.005531 10 N 0.000001 -0.000229 0.000002 6.097543 0.005442 11 Cu 0.003954 0.004049 0.005531 0.005442 18.294396 Mulliken atomic charges: 1 1 C 0.339242 2 C -0.204818 3 C -0.122622 4 C -0.121112 5 C -0.222446 6 C -0.223137 7 N 0.024338 8 N 0.017619 9 N 0.023813 10 N 0.017781 11 Cu 0.471341 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339242 2 C -0.204818 3 C -0.122622 4 C -0.121112 5 C -0.222446 6 C -0.223137 7 N 0.024338 8 N 0.017619 9 N 0.023813 10 N 0.017781 11 Cu 0.471341 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.856859 -0.143551 0.004130 0.003826 -0.025669 -0.027453 2 C -0.143551 0.079898 -0.005151 -0.005009 0.004268 0.004610 3 C 0.004130 -0.005151 -0.000384 0.003069 0.000095 0.000735 4 C 0.003826 -0.005009 0.003069 0.000333 0.000772 0.000094 5 C -0.025669 0.004268 0.000095 0.000772 -0.157758 0.000214 6 C -0.027453 0.004610 0.000735 0.000094 0.000214 -0.158439 7 N -0.013307 0.001803 -0.000383 -0.000017 0.000560 0.000129 8 N -0.013391 0.001832 -0.000018 -0.000379 -0.000616 0.000575 9 N 0.001376 -0.002768 0.000584 -0.000021 -0.000012 -0.000094 10 N 0.001405 -0.002797 -0.000020 0.000460 -0.000088 -0.000013 11 Cu -0.044318 0.066839 -0.017560 -0.017898 0.004185 0.004174 7 8 9 10 11 1 C -0.013307 -0.013391 0.001376 0.001405 -0.044318 2 C 0.001803 0.001832 -0.002768 -0.002797 0.066839 3 C -0.000383 -0.000018 0.000584 -0.000020 -0.017560 4 C -0.000017 -0.000379 -0.000021 0.000460 -0.017898 5 C 0.000560 -0.000616 -0.000012 -0.000088 0.004185 6 C 0.000129 0.000575 -0.000094 -0.000013 0.004174 7 N 0.273257 0.000034 -0.000039 0.000000 0.001368 8 N 0.000034 0.272105 0.000000 -0.000039 0.001416 9 N -0.000039 0.000000 0.030510 0.000021 -0.001281 10 N 0.000000 -0.000039 0.000021 0.030801 -0.001299 11 Cu 0.001368 0.001416 -0.001281 -0.001299 0.202049 Mulliken atomic spin densities: 1 1 C 0.599907 2 C -0.000028 3 C -0.014902 4 C -0.014771 5 C -0.174048 6 C -0.175467 7 N 0.263407 8 N 0.261520 9 N 0.028275 10 N 0.028431 11 Cu 0.197675 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.297985 2 C 0.131131 3 C -0.013125 4 C -0.003715 5 C -0.022598 6 C -0.036469 7 N -0.169679 8 N -0.184468 9 N -0.185170 10 N -0.196701 11 Cu 0.382809 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.297985 2 C 0.131131 3 C -0.013125 4 C -0.003715 5 C -0.022598 6 C -0.036469 7 N -0.169679 8 N -0.184468 9 N -0.185170 10 N -0.196701 11 Cu 0.382809 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1912.4525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2297 Y= -4.4697 Z= 2.6699 Tot= 6.1268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9771 YY= -68.3381 ZZ= -77.5893 XY= 11.7400 XZ= -11.6690 YZ= -10.1364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3423 YY= 8.2967 ZZ= -0.9545 XY= 11.7400 XZ= -11.6690 YZ= -10.1364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.8775 YYY= -59.2674 ZZZ= -126.9716 XYY= -10.1315 XXY= -21.6002 XXZ= -48.9744 XZZ= -34.0242 YZZ= -38.9611 YYZ= -38.7359 XYZ= 3.5157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1073.0986 YYYY= -504.4242 ZZZZ= -1314.4690 XXXY= 181.7018 XXXZ= -38.2689 YYYX= 142.4055 YYYZ= -97.7110 ZZZX= -146.2707 ZZZY= -133.7157 XXYY= -278.8745 XXZZ= -376.2061 YYZZ= -265.6221 XXYZ= -58.2364 YYXZ= -14.7865 ZZXY= 23.3776 N-N= 5.696364211408D+02 E-N=-2.659002064429D+03 KE= 5.724039945377D+02 Exact polarizability: 127.883 -1.151 100.721 -4.884 -10.735 128.211 Approx polarizability: 220.761 -16.532 149.918 15.036 -16.625 204.243 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.09060 101.85282 36.34362 33.97444 2 C(13) -0.02098 -23.58975 -8.41741 -7.86869 3 C(13) 0.00853 9.59155 3.42250 3.19940 4 C(13) 0.00908 10.20630 3.64186 3.40445 5 C(13) -0.04632 -52.07678 -18.58229 -17.37094 6 C(13) -0.04654 -52.31472 -18.66719 -17.45031 7 N(14) 0.04193 13.54905 4.83464 4.51948 8 N(14) 0.04170 13.47285 4.80745 4.49406 9 N(14) 0.00503 1.62652 0.58038 0.54255 10 N(14) 0.00508 1.64130 0.58566 0.54748 11 Cu(63) 0.00001 0.00795 0.00284 0.00265 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.186965 0.500775 -0.313810 2 Atom -0.007148 0.013222 -0.006073 3 Atom 0.007843 -0.006529 -0.001314 4 Atom 0.001118 -0.015620 0.014502 5 Atom 0.077488 -0.068911 -0.008577 6 Atom 0.008250 -0.088588 0.080338 7 Atom -0.133192 0.390129 -0.256937 8 Atom -0.165906 0.355630 -0.189724 9 Atom 0.015324 0.021380 -0.036703 10 Atom -0.035889 0.048455 -0.012566 11 Atom -0.027763 0.087957 -0.060194 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.363671 -0.068380 -0.159129 2 Atom 0.008203 -0.004052 -0.000505 3 Atom -0.016514 -0.002190 0.001596 4 Atom -0.001076 0.008193 0.006745 5 Atom -0.076886 0.007747 0.012162 6 Atom -0.036374 0.056257 0.009801 7 Atom 0.243755 -0.088983 -0.116697 8 Atom 0.298049 -0.046795 -0.098883 9 Atom 0.050515 -0.008788 -0.006796 10 Atom 0.014443 -0.005062 -0.040180 11 Atom 0.030705 0.025557 0.003521 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3439 -46.142 -16.464 -15.391 -0.3891 0.3296 0.8602 1 C(13) Bbb -0.3435 -46.097 -16.449 -15.376 0.8347 -0.2690 0.4806 Bcc 0.6874 92.238 32.913 30.767 0.3898 0.9050 -0.1705 Baa -0.0122 -1.643 -0.586 -0.548 0.8181 -0.2533 0.5164 2 C(13) Bbb -0.0040 -0.540 -0.193 -0.180 -0.4622 0.2448 0.8523 Bcc 0.0163 2.183 0.779 0.728 0.3423 0.9359 -0.0832 Baa -0.0174 -2.329 -0.831 -0.777 0.5476 0.8367 -0.0085 3 C(13) Bbb -0.0017 -0.225 -0.080 -0.075 0.1150 -0.0652 0.9912 Bcc 0.0190 2.553 0.911 0.852 0.8288 -0.5438 -0.1319 Baa -0.0175 -2.350 -0.839 -0.784 0.1621 0.9564 -0.2430 4 C(13) Bbb -0.0018 -0.241 -0.086 -0.081 0.9034 -0.2429 -0.3535 Bcc 0.0193 2.592 0.925 0.865 0.3971 0.1622 0.9033 Baa -0.1040 -13.955 -4.979 -4.655 0.3912 0.9084 -0.1476 5 C(13) Bbb -0.0065 -0.872 -0.311 -0.291 0.0400 0.1434 0.9889 Bcc 0.1105 14.827 5.291 4.946 0.9195 -0.3927 0.0197 Baa -0.1052 -14.113 -5.036 -4.708 0.3731 0.9137 -0.1614 6 C(13) Bbb -0.0063 -0.852 -0.304 -0.284 0.7876 -0.4038 -0.4655 Bcc 0.1115 14.965 5.340 4.992 0.4904 -0.0465 0.8702 Baa -0.3037 -11.713 -4.179 -3.907 0.4920 -0.0265 0.8702 7 N(14) Bbb -0.2084 -8.036 -2.868 -2.681 0.7884 -0.4104 -0.4583 Bcc 0.5121 19.749 7.047 6.588 0.3693 0.9115 -0.1811 Baa -0.3012 -11.616 -4.145 -3.875 0.9115 -0.4109 0.0182 8 N(14) Bbb -0.2068 -7.977 -2.847 -2.661 0.0473 0.1486 0.9878 Bcc 0.5080 19.594 6.991 6.536 0.4086 0.8995 -0.1549 Baa -0.0383 -1.478 -0.527 -0.493 0.2665 -0.1166 0.9567 9 N(14) Bbb -0.0318 -1.225 -0.437 -0.409 -0.6798 0.6810 0.2724 Bcc 0.0701 2.703 0.965 0.902 0.6833 0.7229 -0.1022 Baa -0.0386 -1.490 -0.532 -0.497 0.9470 -0.2502 -0.2018 10 N(14) Bbb -0.0319 -1.232 -0.440 -0.411 0.2887 0.3860 0.8762 Bcc 0.0706 2.721 0.971 0.908 0.1413 0.8879 -0.4378 Baa -0.0752 -10.641 -3.797 -3.550 -0.5118 0.0779 0.8556 11 Cu(63) Bbb -0.0210 -2.979 -1.063 -0.994 0.8213 -0.2480 0.5138 Bcc 0.0962 13.621 4.860 4.543 0.2522 0.9656 0.0629 --------------------------------------------------------------------------------- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 2 10:12:21 2008, MaxMem= 6291456 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.27067917D+00-1.75852121D+00 1.05042600D+00 Polarizability= 1.27883363D+02-1.15124825D+00 1.00721174D+02 -4.88422761D+00-1.07345044D+01 1.28210682D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556262 0.000651185 0.000937928 2 6 0.000772134 0.000299859 -0.001038973 3 6 -0.000516727 -0.000009070 -0.000070840 4 6 0.000286513 -0.000207408 0.000305467 5 6 0.000462301 0.000038331 0.000118993 6 6 -0.000086552 0.000074340 -0.000264182 7 7 0.000021119 -0.000384817 0.000134326 8 7 -0.000315177 -0.000339547 -0.000061024 9 7 0.000187126 -0.000402571 -0.000036115 10 7 -0.000108785 -0.000350720 -0.000160493 11 29 -0.000145691 0.000630419 0.000134914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038973 RMS 0.000403101 Leave Link 716 at Wed Jul 2 10:12:21 2008, MaxMem= 6291456 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Wed Jul 2 10:12:22 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 112 basis functions, 303 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 569.6672801505 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 2 10:12:22 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1686 LenP2D= 9410. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 707 NPtTot= 93554 NUsed= 98548 NTot= 98580 NSgBfM= 114 114 114 114. Leave Link 302 at Wed Jul 2 10:12:23 2008, MaxMem= 6291456 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 569.8721779287 hartrees. Leave Link 303 at Wed Jul 2 10:12:23 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7704 Leave Link 401 at Wed Jul 2 10:12:23 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98547 words used for storage of precomputed grid. IEnd= 162702 IEndB= 162702 NGot= 6291456 MDV= 6158505 LenX= 6158505 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557391410693 DIIS: error= 7.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -643.557391410693 IErMin= 1 ErrMin= 7.93D-04 ErrMax= 7.93D-04 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=4.81D-04 MaxDP=5.99D-03 OVMax= 2.35D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.81D-04 CP: 1.00D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557375370561 Delta-E= 0.000016040132 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -643.557391410693 IErMin= 1 ErrMin= 7.93D-04 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 8.61D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: 0.698D+00 0.302D+00 Coeff-En: 0.521D+00 0.479D+00 Coeff: 0.559D+00 0.441D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=5.75D-03 DE= 1.60D-05 OVMax= 8.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 1.00D+00 6.44D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557536150918 Delta-E= -0.000160780357 Rises=F Damp=F DIIS: error= 7.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -643.557536150918 IErMin= 1 ErrMin= 7.93D-04 ErrMax= 7.97D-04 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 2.62D-01 WtEn= 7.38D-01 Coeff-Com: 0.234D+00 0.333D+00 0.433D+00 Coeff-En: 0.000D+00 0.292D+00 0.708D+00 Coeff: 0.612D-01 0.303D+00 0.636D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=2.94D-03 DE=-1.61D-04 OVMax= 3.34D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 6.22D-01 4.98D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557582875185 Delta-E= -0.000046724268 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -643.557582875185 IErMin= 4 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: 0.694D-01 0.143D+00 0.407D+00 0.381D+00 Coeff-En: 0.000D+00 0.000D+00 0.345D+00 0.655D+00 Coeff: 0.690D-01 0.142D+00 0.407D+00 0.382D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=6.16D-05 MaxDP=1.24D-03 DE=-4.67D-05 OVMax= 1.75D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 1.00D+00 6.58D-01 6.80D-01 5.66D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557616582007 Delta-E= -0.000033706822 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -643.557616582007 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.234D-01 0.538D-01 0.211D+00 0.235D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.234D-01 0.538D-01 0.211D+00 0.235D+00 0.477D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.23D-04 DE=-3.37D-05 OVMax= 3.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.91D-06 CP: 1.00D+00 6.57D-01 7.01D-01 6.02D-01 9.68D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617053851 Delta-E= -0.000000471843 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -643.557617053851 IErMin= 6 ErrMin= 5.12D-05 ErrMax= 5.12D-05 EMaxC= 1.00D-01 BMatC= 7.92D-07 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02-0.984D-02 0.301D-01 0.685D-01 0.377D+00 0.538D+00 Coeff: -0.360D-02-0.984D-02 0.301D-01 0.685D-01 0.377D+00 0.538D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=1.65D-04 DE=-4.72D-07 OVMax= 3.52D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.30D-06 CP: 1.00D+00 6.58D-01 7.13D-01 6.14D-01 1.13D+00 CP: 9.43D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617288108 Delta-E= -0.000000234257 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -643.557617288108 IErMin= 7 ErrMin= 2.66D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 7.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-02-0.257D-01-0.422D-01-0.145D-01 0.147D+00 0.403D+00 Coeff-Com: 0.541D+00 Coeff: -0.929D-02-0.257D-01-0.422D-01-0.145D-01 0.147D+00 0.403D+00 Coeff: 0.541D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=1.09D-04 DE=-2.34D-07 OVMax= 2.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 1.00D+00 6.59D-01 7.20D-01 6.24D-01 1.21D+00 CP: 1.17D+00 1.15D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617374352 Delta-E= -0.000000086245 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -643.557617374352 IErMin= 8 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02-0.156D-01-0.420D-01-0.332D-01-0.404D-01 0.963D-01 Coeff-Com: 0.472D+00 0.569D+00 Coeff: -0.522D-02-0.156D-01-0.420D-01-0.332D-01-0.404D-01 0.963D-01 Coeff: 0.472D+00 0.569D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=6.48D-05 DE=-8.62D-08 OVMax= 1.46D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 6.59D-01 7.24D-01 6.35D-01 1.28D+00 CP: 1.28D+00 1.42D+00 9.11D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617419416 Delta-E= -0.000000045063 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -643.557617419416 IErMin= 9 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-04-0.593D-03-0.127D-01-0.180D-01-0.968D-01-0.117D+00 Coeff-Com: 0.778D-01 0.384D+00 0.783D+00 Coeff: 0.876D-04-0.593D-03-0.127D-01-0.180D-01-0.968D-01-0.117D+00 Coeff: 0.778D-01 0.384D+00 0.783D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=5.62D-05 DE=-4.51D-08 OVMax= 1.09D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 6.59D-01 7.26D-01 6.41D-01 1.33D+00 CP: 1.39D+00 1.64D+00 1.18D+00 1.16D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617434354 Delta-E= -0.000000014939 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -643.557617434354 IErMin=10 ErrMin= 4.10D-06 ErrMax= 4.10D-06 EMaxC= 1.00D-01 BMatC= 9.81D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02 0.235D-02-0.148D-02-0.739D-02-0.608D-01-0.963D-01 Coeff-Com: -0.251D-01 0.174D+00 0.554D+00 0.459D+00 Coeff: 0.105D-02 0.235D-02-0.148D-02-0.739D-02-0.608D-01-0.963D-01 Coeff: -0.251D-01 0.174D+00 0.554D+00 0.459D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=2.26D-05 DE=-1.49D-08 OVMax= 3.16D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.86D-07 CP: 1.00D+00 6.59D-01 7.26D-01 6.40D-01 1.34D+00 CP: 1.40D+00 1.69D+00 1.25D+00 1.27D+00 9.82D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617437675 Delta-E= -0.000000003320 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -643.557617437675 IErMin=11 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 9.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-03 0.232D-02 0.727D-02 0.521D-02 0.146D-01 0.396D-02 Coeff-Com: -0.638D-01-0.108D+00-0.687D-01 0.373D+00 0.833D+00 Coeff: 0.673D-03 0.232D-02 0.727D-02 0.521D-02 0.146D-01 0.396D-02 Coeff: -0.638D-01-0.108D+00-0.687D-01 0.373D+00 0.833D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=6.17D-07 MaxDP=1.71D-05 DE=-3.32D-09 OVMax= 1.70D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.07D-07 CP: 1.00D+00 6.59D-01 7.26D-01 6.39D-01 1.34D+00 CP: 1.41D+00 1.71D+00 1.31D+00 1.38D+00 1.28D+00 CP: 1.16D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617439342 Delta-E= -0.000000001667 Rises=F Damp=F DIIS: error= 8.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -643.557617439342 IErMin=12 ErrMin= 8.55D-07 ErrMax= 8.55D-07 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-05 0.343D-03 0.247D-02 0.287D-02 0.160D-01 0.219D-01 Coeff-Com: -0.143D-01-0.805D-01-0.142D+00 0.578D-01 0.309D+00 0.826D+00 Coeff: -0.591D-05 0.343D-03 0.247D-02 0.287D-02 0.160D-01 0.219D-01 Coeff: -0.143D-01-0.805D-01-0.142D+00 0.578D-01 0.309D+00 0.826D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=6.77D-06 DE=-1.67D-09 OVMax= 7.36D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 6.59D-01 7.26D-01 6.39D-01 1.34D+00 CP: 1.41D+00 1.71D+00 1.32D+00 1.44D+00 1.41D+00 CP: 1.28D+00 1.15D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617439634 Delta-E= -0.000000000292 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -643.557617439634 IErMin=13 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03-0.447D-03-0.964D-03-0.105D-03 0.243D-02 0.787D-02 Coeff-Com: 0.131D-01-0.310D-02-0.402D-01-0.902D-01-0.103D+00 0.327D+00 Coeff-Com: 0.888D+00 Coeff: -0.153D-03-0.447D-03-0.964D-03-0.105D-03 0.243D-02 0.787D-02 Coeff: 0.131D-01-0.310D-02-0.402D-01-0.902D-01-0.103D+00 0.327D+00 Coeff: 0.888D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=4.33D-06 DE=-2.92D-10 OVMax= 5.15D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.08D-08 CP: 1.00D+00 6.59D-01 7.26D-01 6.39D-01 1.34D+00 CP: 1.41D+00 1.71D+00 1.32D+00 1.46D+00 1.47D+00 CP: 1.38D+00 1.34D+00 1.09D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617439701 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -643.557617439701 IErMin=14 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 7.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-04-0.278D-03-0.670D-03-0.186D-03 0.234D-03 0.225D-02 Coeff-Com: 0.811D-02 0.588D-02-0.103D-01-0.570D-01-0.813D-01 0.904D-01 Coeff-Com: 0.495D+00 0.548D+00 Coeff: -0.751D-04-0.278D-03-0.670D-03-0.186D-03 0.234D-03 0.225D-02 Coeff: 0.811D-02 0.588D-02-0.103D-01-0.570D-01-0.813D-01 0.904D-01 Coeff: 0.495D+00 0.548D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=1.24D-06 DE=-6.73D-11 OVMax= 1.90D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 1.00D+00 6.59D-01 7.26D-01 6.39D-01 1.34D+00 CP: 1.40D+00 1.71D+00 1.32D+00 1.46D+00 1.47D+00 CP: 1.40D+00 1.37D+00 1.14D+00 1.04D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617439712 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -643.557617439712 IErMin=15 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-05-0.742D-04-0.182D-03-0.942D-04-0.772D-03-0.135D-02 Coeff-Com: 0.130D-02 0.639D-02 0.666D-02-0.118D-01-0.247D-01-0.526D-01 Coeff-Com: 0.617D-01 0.443D+00 0.572D+00 Coeff: -0.703D-05-0.742D-04-0.182D-03-0.942D-04-0.772D-03-0.135D-02 Coeff: 0.130D-02 0.639D-02 0.666D-02-0.118D-01-0.247D-01-0.526D-01 Coeff: 0.617D-01 0.443D+00 0.572D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=7.49D-07 DE=-1.02D-11 OVMax= 1.21D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 6.59D-01 7.26D-01 6.39D-01 1.34D+00 CP: 1.40D+00 1.71D+00 1.32D+00 1.46D+00 1.47D+00 CP: 1.41D+00 1.39D+00 1.19D+00 1.17D+00 9.78D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617439716 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -643.557617439716 IErMin=16 ErrMin= 3.94D-08 ErrMax= 3.94D-08 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04 0.192D-04 0.380D-04-0.400D-04-0.769D-03-0.170D-02 Coeff-Com: -0.140D-02 0.303D-02 0.772D-02 0.821D-02 0.517D-02-0.578D-01 Coeff-Com: -0.891D-01 0.137D+00 0.354D+00 0.636D+00 Coeff: 0.130D-04 0.192D-04 0.380D-04-0.400D-04-0.769D-03-0.170D-02 Coeff: -0.140D-02 0.303D-02 0.772D-02 0.821D-02 0.517D-02-0.578D-01 Coeff: -0.891D-01 0.137D+00 0.354D+00 0.636D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=3.13D-07 DE=-4.32D-12 OVMax= 6.38D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 8.76D-09 CP: 1.00D+00 6.59D-01 7.26D-01 6.39D-01 1.34D+00 CP: 1.41D+00 1.71D+00 1.32D+00 1.46D+00 1.47D+00 CP: 1.41D+00 1.39D+00 1.22D+00 1.27D+00 1.06D+00 CP: 9.29D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.557617439718 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -643.557617439718 IErMin=17 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-05 0.210D-04 0.540D-04 0.113D-04-0.827D-04-0.353D-03 Coeff-Com: -0.675D-03-0.102D-03 0.139D-02 0.507D-02 0.611D-02-0.126D-01 Coeff-Com: -0.426D-01-0.284D-01 0.288D-01 0.251D+00 0.792D+00 Coeff: 0.686D-05 0.210D-04 0.540D-04 0.113D-04-0.827D-04-0.353D-03 Coeff: -0.675D-03-0.102D-03 0.139D-02 0.507D-02 0.611D-02-0.126D-01 Coeff: -0.426D-01-0.284D-01 0.288D-01 0.251D+00 0.792D+00 Gap= 0.093 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=1.12D-07 DE=-1.59D-12 OVMax= 3.34D-07 SCF Done: E(UB+HF-LYP) = -643.557617440 A.U. after 17 cycles Convg = 0.6078D-08 -V/T = 2.1243 S**2 = 0.7717 KE= 5.724127758710D+02 PE=-2.659269585998D+03 EE= 8.734270147589D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7717, after 0.7504 Leave Link 502 at Wed Jul 2 10:12:48 2008, MaxMem= 6291456 cpu: 152.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 112 NOA= 42 NOB= 41 NVA= 70 NVB= 71 **** Warning!!: The largest alpha MO coefficient is 0.11581810D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93311741D-01 **** Warning!!: The largest beta MO coefficient is 0.11212125D+02 Leave Link 801 at Wed Jul 2 10:12:49 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1686 LenP2D= 9410. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 4 by ecpmxn. Leave Link 1101 at Wed Jul 2 10:12:50 2008, MaxMem= 6291456 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 2 10:12:50 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291366. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. Estimated number of processors is: 2 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. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed Jul 2 10:13:26 2008, MaxMem= 6291456 cpu: 98.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291366 using IRadAn= 2. Generate precomputed XC quadrature information. Estimated number of processors is: 6 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. Estimated number of processors is: 6 AX will form 3 AO Fock derivatives at one time. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 1. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 2. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 3. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 4. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 5. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 6. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 7. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 8. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 9. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 10. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 11. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 12. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 13. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 14. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 15. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 2 vectors were produced by pass 16. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. Inv2: IOpt= 1 Iter= 1 AM= 1.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 50 with in-core refinement. Estimated number of processors is: 6 FullF1: Do perturbations 1 to 3. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. SCF Polarizability for W= 0.000000: 1 2 3 1 0.127143D+03 2 -0.188300D+01 0.983495D+02 3 -0.436359D+01 -0.108771D+02 0.127469D+03 Isotropic polarizability for W= 0.000000 117.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 2 10:14:02 2008, MaxMem= 6291456 cpu: 199.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41161 -14.40950 -14.40757 -14.40523 -10.34417 Alpha occ. eigenvalues -- -10.34033 -10.30001 -10.29674 -10.29356 -10.29051 Alpha occ. eigenvalues -- -4.38681 -2.89838 -2.89302 -2.89263 -0.98799 Alpha occ. eigenvalues -- -0.97590 -0.97113 -0.96874 -0.90683 -0.80646 Alpha occ. eigenvalues -- -0.67799 -0.60070 -0.59941 -0.50762 -0.44053 Alpha occ. eigenvalues -- -0.41446 -0.40915 -0.40786 -0.40434 -0.40003 Alpha occ. eigenvalues -- -0.39854 -0.39443 -0.39004 -0.38618 -0.37518 Alpha occ. eigenvalues -- -0.37379 -0.37008 -0.36849 -0.36648 -0.36534 Alpha occ. eigenvalues -- -0.32837 -0.25852 Alpha virt. eigenvalues -- -0.16521 -0.06379 -0.05952 -0.05431 -0.04338 Alpha virt. eigenvalues -- -0.02199 -0.02007 -0.01123 -0.00509 0.02234 Alpha virt. eigenvalues -- 0.02914 0.05241 0.05600 0.06834 0.07201 Alpha virt. eigenvalues -- 0.10858 0.11300 0.15034 0.18376 0.20007 Alpha virt. eigenvalues -- 0.23677 0.25817 0.26439 0.27678 0.31001 Alpha virt. eigenvalues -- 0.32015 0.32312 0.33639 0.34115 0.34547 Alpha virt. eigenvalues -- 0.36698 0.37861 0.39913 0.40500 0.42463 Alpha virt. eigenvalues -- 0.44146 0.46802 0.47421 0.50597 0.52204 Alpha virt. eigenvalues -- 0.55326 0.56828 0.59333 0.59524 0.59989 Alpha virt. eigenvalues -- 0.61963 0.64533 0.67081 0.67475 0.69939 Alpha virt. eigenvalues -- 0.72764 0.74217 0.77113 0.86941 0.87459 Alpha virt. eigenvalues -- 0.89683 0.92078 0.96161 0.97066 0.99106 Alpha virt. eigenvalues -- 1.17754 1.23439 1.24376 1.28939 1.42823 Alpha virt. eigenvalues -- 1.46839 1.48908 1.53845 1.55993 3.55468 Beta occ. eigenvalues -- -14.40699 -14.40625 -14.40466 -14.40406 -10.34462 Beta occ. eigenvalues -- -10.33136 -10.29999 -10.29674 -10.29598 -10.29296 Beta occ. eigenvalues -- -4.38705 -2.89874 -2.89370 -2.89319 -0.98421 Beta occ. eigenvalues -- -0.97049 -0.96916 -0.96154 -0.89709 -0.79715 Beta occ. eigenvalues -- -0.67567 -0.59930 -0.59617 -0.49588 -0.42545 Beta occ. eigenvalues -- -0.41235 -0.40511 -0.40265 -0.40099 -0.39759 Beta occ. eigenvalues -- -0.39357 -0.38735 -0.38437 -0.37968 -0.37457 Beta occ. eigenvalues -- -0.37126 -0.36841 -0.36765 -0.36540 -0.36441 Beta occ. eigenvalues -- -0.31251 Beta virt. eigenvalues -- -0.18419 -0.15356 -0.05999 -0.05411 -0.05170 Beta virt. eigenvalues -- -0.04026 -0.02133 -0.01421 -0.00977 0.00373 Beta virt. eigenvalues -- 0.02584 0.02923 0.05449 0.06073 0.07122 Beta virt. eigenvalues -- 0.09147 0.10978 0.11888 0.15634 0.18485 Beta virt. eigenvalues -- 0.20259 0.23692 0.26097 0.26970 0.27801 Beta virt. eigenvalues -- 0.31138 0.32046 0.32226 0.33841 0.34375 Beta virt. eigenvalues -- 0.34542 0.36974 0.37963 0.40037 0.40913 Beta virt. eigenvalues -- 0.42536 0.44795 0.47317 0.47565 0.50725 Beta virt. eigenvalues -- 0.53181 0.55584 0.57268 0.59655 0.60190 Beta virt. eigenvalues -- 0.60541 0.62496 0.64981 0.67271 0.67908 Beta virt. eigenvalues -- 0.70079 0.72829 0.74878 0.77549 0.87053 Beta virt. eigenvalues -- 0.87760 0.90062 0.92434 0.96489 0.97456 Beta virt. eigenvalues -- 0.99575 1.18265 1.23493 1.25220 1.28801 Beta virt. eigenvalues -- 1.43192 1.47163 1.49152 1.54267 1.56543 Beta virt. eigenvalues -- 3.55613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.167064 0.305917 -0.055662 -0.055224 0.145761 0.143142 2 C 0.305917 5.491485 0.051957 0.052542 -0.040381 -0.040277 3 C -0.055662 0.051957 5.378046 -0.052727 -0.004179 -0.012855 4 C -0.055224 0.052542 -0.052727 5.367161 -0.012575 -0.004131 5 C 0.145761 -0.040381 -0.004179 -0.012575 5.319375 -0.020360 6 C 0.143142 -0.040277 -0.012855 -0.004131 -0.020360 5.331090 7 N 0.027994 -0.004628 -0.000600 0.000083 -0.003113 0.836344 8 N 0.025789 -0.004676 0.000082 -0.000593 0.843780 -0.003044 9 N -0.005531 0.023865 0.867042 -0.003196 0.000098 -0.000384 10 N -0.005540 0.021794 -0.003214 0.874321 -0.000355 0.000096 11 Cu -0.032988 0.349334 -0.042756 -0.043448 -0.007179 -0.007550 7 8 9 10 11 1 C 0.027994 0.025789 -0.005531 -0.005540 -0.032988 2 C -0.004628 -0.004676 0.023865 0.021794 0.349334 3 C -0.000600 0.000082 0.867042 -0.003214 -0.042756 4 C 0.000083 -0.000593 -0.003196 0.874321 -0.043448 5 C -0.003113 0.843780 0.000098 -0.000355 -0.007179 6 C 0.836344 -0.003044 -0.000384 0.000096 -0.007550 7 N 6.102324 -0.000074 -0.000223 0.000001 0.003950 8 N -0.000074 6.110432 0.000001 -0.000240 0.004056 9 N -0.000223 0.000001 6.098668 0.000001 0.005158 10 N 0.000001 -0.000240 0.000001 6.106234 0.004945 11 Cu 0.003950 0.004056 0.005158 0.004945 18.287420 Mulliken atomic charges: 1 1 C 0.339278 2 C -0.206932 3 C -0.125133 4 C -0.122212 5 C -0.220872 6 C -0.222072 7 N 0.037942 8 N 0.024487 9 N 0.014500 10 N 0.001956 11 Cu 0.479057 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339278 2 C -0.206932 3 C -0.125133 4 C -0.122212 5 C -0.220872 6 C -0.222072 7 N 0.037942 8 N 0.024487 9 N 0.014500 10 N 0.001956 11 Cu 0.479057 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.871041 -0.139915 0.003190 0.002694 -0.027975 -0.031647 2 C -0.139915 0.068497 -0.003692 -0.003371 0.004210 0.004903 3 C 0.003190 -0.003692 0.000843 0.003142 0.000097 0.000694 4 C 0.002694 -0.003371 0.003142 0.001698 0.000764 0.000091 5 C -0.027975 0.004210 0.000097 0.000764 -0.161016 0.000718 6 C -0.031647 0.004903 0.000694 0.000091 0.000718 -0.161867 7 N -0.013293 0.001721 -0.000360 -0.000015 0.000577 0.001693 8 N -0.013483 0.001767 -0.000016 -0.000355 0.000188 0.000613 9 N 0.001389 -0.002685 0.000261 -0.000050 -0.000011 -0.000096 10 N 0.001443 -0.002746 -0.000049 0.000039 -0.000086 -0.000013 11 Cu -0.041884 0.064281 -0.017321 -0.017768 0.004198 0.004244 7 8 9 10 11 1 C -0.013293 -0.013483 0.001389 0.001443 -0.041884 2 C 0.001721 0.001767 -0.002685 -0.002746 0.064281 3 C -0.000360 -0.000016 0.000261 -0.000049 -0.017321 4 C -0.000015 -0.000355 -0.000050 0.000039 -0.017768 5 C 0.000577 0.000188 -0.000011 -0.000086 0.004198 6 C 0.001693 0.000613 -0.000096 -0.000013 0.004244 7 N 0.279260 0.000034 -0.000038 0.000000 0.001266 8 N 0.000034 0.277567 0.000000 -0.000039 0.001344 9 N -0.000038 0.000000 0.028483 0.000022 -0.001259 10 N 0.000000 -0.000039 0.000022 0.029197 -0.001317 11 Cu 0.001266 0.001344 -0.001259 -0.001317 0.194103 Mulliken atomic spin densities: 1 1 C 0.611559 2 C -0.007030 3 C -0.013212 4 C -0.013131 5 C -0.178337 6 C -0.180667 7 N 0.270845 8 N 0.267620 9 N 0.026015 10 N 0.026450 11 Cu 0.189887 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.323663 2 C 0.100529 3 C 0.010218 4 C 0.029283 5 C -0.041871 6 C -0.069545 7 N -0.135714 8 N -0.165723 9 N -0.209224 10 N -0.232789 11 Cu 0.391173 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.323663 2 C 0.100529 3 C 0.010218 4 C 0.029283 5 C -0.041871 6 C -0.069545 7 N -0.135714 8 N -0.165723 9 N -0.209224 10 N -0.232789 11 Cu 0.391173 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1913.0009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2002 Y= -4.8959 Z= 2.1078 Tot= 6.2172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9677 YY= -68.4951 ZZ= -78.1795 XY= 11.7594 XZ= -11.8654 YZ= -10.6605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0869 YY= 8.3857 ZZ= -1.2987 XY= 11.7594 XZ= -11.8654 YZ= -10.6605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.8264 YYY= -61.5107 ZZZ= -132.6482 XYY= -9.6494 XXY= -23.2473 XXZ= -50.4851 XZZ= -35.2545 YZZ= -40.5851 YYZ= -39.6045 XYZ= 3.4705 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1071.3382 YYYY= -505.8983 ZZZZ= -1323.9550 XXXY= 181.1488 XXXZ= -39.6702 YYYX= 143.8664 YYYZ= -100.5738 ZZZX= -149.4801 ZZZY= -138.1293 XXYY= -279.5528 XXZZ= -378.7547 YYZZ= -267.4211 XXYZ= -59.7954 YYXZ= -15.1638 ZZXY= 22.1265 N-N= 5.698721779287D+02 E-N=-2.659269584432D+03 KE= 5.724127758710D+02 Exact polarizability: 127.143 -1.883 98.349 -4.364 -10.877 127.469 Approx polarizability: 219.395 -17.492 146.112 16.099 -17.167 202.528 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.09233 103.79719 37.03742 34.62302 2 C(13) -0.02229 -25.05364 -8.93976 -8.35699 3 C(13) 0.00872 9.80336 3.49808 3.27005 4 C(13) 0.00940 10.56810 3.77096 3.52514 5 C(13) -0.04737 -53.25155 -19.00148 -17.76280 6 C(13) -0.04773 -53.65506 -19.14546 -17.89740 7 N(14) 0.04290 13.86166 4.94618 4.62375 8 N(14) 0.04253 13.74071 4.90303 4.58341 9 N(14) 0.00469 1.51608 0.54097 0.50571 10 N(14) 0.00480 1.55235 0.55392 0.51781 11 Cu(63) 0.00001 0.00747 0.00267 0.00249 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.191089 0.511016 -0.319928 2 Atom -0.005979 0.009791 -0.003811 3 Atom 0.008143 -0.006901 -0.001242 4 Atom 0.000475 -0.015017 0.014543 5 Atom 0.079304 -0.070816 -0.008489 6 Atom 0.008734 -0.091748 0.083013 7 Atom -0.137237 0.402486 -0.265249 8 Atom -0.171148 0.365570 -0.194422 9 Atom 0.014863 0.020102 -0.034965 10 Atom -0.034229 0.045782 -0.011553 11 Atom -0.024088 0.079725 -0.055637 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.368999 -0.068356 -0.159792 2 Atom 0.005195 -0.003277 0.001441 3 Atom -0.015242 -0.002440 0.001670 4 Atom -0.001480 0.007582 0.005658 5 Atom -0.079080 0.007849 0.012492 6 Atom -0.037682 0.057910 0.010385 7 Atom 0.250874 -0.091267 -0.118455 8 Atom 0.304398 -0.047390 -0.100169 9 Atom 0.046978 -0.008267 -0.006277 10 Atom 0.013793 -0.004338 -0.037930 11 Atom 0.025150 0.027317 0.005062 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3497 -46.921 -16.742 -15.651 -0.3633 0.3183 0.8756 1 C(13) Bbb -0.3493 -46.868 -16.724 -15.633 0.8468 -0.2791 0.4528 Bcc 0.6989 93.789 33.466 31.285 0.3885 0.9060 -0.1682 Baa -0.0097 -1.300 -0.464 -0.434 0.8162 -0.2560 0.5179 2 C(13) Bbb -0.0017 -0.225 -0.080 -0.075 -0.5044 0.1211 0.8549 Bcc 0.0114 1.525 0.544 0.509 0.2816 0.9591 0.0303 Baa -0.0164 -2.198 -0.784 -0.733 0.5273 0.8497 -0.0087 3 C(13) Bbb -0.0017 -0.227 -0.081 -0.076 0.1330 -0.0724 0.9885 Bcc 0.0181 2.425 0.865 0.809 0.8392 -0.5223 -0.1512 Baa -0.0166 -2.225 -0.794 -0.742 0.1802 0.9591 -0.2183 4 C(13) Bbb -0.0019 -0.256 -0.091 -0.085 0.9096 -0.2470 -0.3342 Bcc 0.0185 2.482 0.885 0.828 0.3745 0.1383 0.9169 Baa -0.1069 -14.351 -5.121 -4.787 0.3918 0.9083 -0.1465 5 C(13) Bbb -0.0064 -0.855 -0.305 -0.285 0.0405 0.1420 0.9890 Bcc 0.1133 15.206 5.426 5.072 0.9191 -0.3935 0.0189 Baa -0.1089 -14.618 -5.216 -4.876 0.3723 0.9139 -0.1618 6 C(13) Bbb -0.0061 -0.824 -0.294 -0.275 0.7881 -0.4033 -0.4649 Bcc 0.1151 15.443 5.510 5.151 0.4902 -0.0456 0.8704 Baa -0.3130 -12.073 -4.308 -4.027 0.4926 -0.0287 0.8698 7 N(14) Bbb -0.2142 -8.260 -2.947 -2.755 0.7882 -0.4090 -0.4598 Bcc 0.5272 20.333 7.255 6.782 0.3689 0.9121 -0.1788 Baa -0.3086 -11.903 -4.247 -3.970 0.9123 -0.4090 0.0199 8 N(14) Bbb -0.2116 -8.159 -2.911 -2.722 0.0448 0.1479 0.9880 Bcc 0.5202 20.063 7.159 6.692 0.4070 0.9005 -0.1532 Baa -0.0364 -1.405 -0.501 -0.469 0.2408 -0.0929 0.9661 9 N(14) Bbb -0.0292 -1.124 -0.401 -0.375 0.6877 -0.6861 -0.2373 Bcc 0.0656 2.529 0.902 0.844 0.6849 0.7215 -0.1014 Baa -0.0370 -1.427 -0.509 -0.476 0.9375 -0.2614 -0.2298 10 N(14) Bbb -0.0297 -1.144 -0.408 -0.382 0.3186 0.3786 0.8690 Bcc 0.0667 2.572 0.918 0.858 0.1402 0.8879 -0.4382 Baa -0.0719 -10.177 -3.631 -3.395 -0.5180 0.0574 0.8534 11 Cu(63) Bbb -0.0145 -2.055 -0.733 -0.685 0.8209 -0.2467 0.5149 Bcc 0.0864 12.231 4.364 4.080 0.2402 0.9674 0.0807 --------------------------------------------------------------------------------- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 2 10:14:03 2008, MaxMem= 6291456 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.25907156D+00-1.92618075D+00 8.29286443D-01 Polarizability= 1.27143161D+02-1.88300239D+00 9.83494696D+01 -4.36358613D+00-1.08770674D+01 1.27468502D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209925 0.000163781 -0.000805626 2 6 0.000107768 -0.000342654 -0.000165538 3 6 -0.000067257 0.000096152 0.000164443 4 6 -0.000099333 0.000105742 -0.000150213 5 6 0.000144150 0.000065283 0.000350481 6 6 -0.000073516 0.000020724 0.000236858 7 7 -0.000095004 0.000033419 0.000165798 8 7 -0.000115666 -0.000013268 0.000261720 9 7 0.000053492 0.000012142 0.000282241 10 7 0.000053064 0.000021316 0.000427260 11 29 -0.000117624 -0.000162637 -0.000767423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805626 RMS 0.000257493 Leave Link 716 at Wed Jul 2 10:14:03 2008, MaxMem= 6291456 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Wed Jul 2 10:14:03 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 112 basis functions, 303 primitive gaussians, 114 cartesian basis functions 42 alpha electrons 41 beta electrons nuclear repulsion energy 569.6672801505 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 2 10:14:04 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1686 LenP2D= 9410. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 707 NPtTot= 93554 NUsed= 98548 NTot= 98580 NSgBfM= 114 114 114 114. Leave Link 302 at Wed Jul 2 10:14:05 2008, MaxMem= 6291456 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 569.4623823723 hartrees. Leave Link 303 at Wed Jul 2 10:14:06 2008, MaxMem= 6291456 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7704 Leave Link 401 at Wed Jul 2 10:14:06 2008, MaxMem= 6291456 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98547 words used for storage of precomputed grid. IEnd= 162702 IEndB= 162702 NGot= 6291456 MDV= 6158505 LenX= 6158505 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561431291322 DIIS: error= 7.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -643.561431291322 IErMin= 1 ErrMin= 7.93D-04 ErrMax= 7.93D-04 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.77D-04 MaxDP=6.07D-03 OVMax= 2.43D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.77D-04 CP: 1.00D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561416104524 Delta-E= 0.000015186798 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -643.561431291322 IErMin= 1 ErrMin= 7.93D-04 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 8.63D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: 0.699D+00 0.301D+00 Coeff-En: 0.520D+00 0.480D+00 Coeff: 0.559D+00 0.441D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=5.63D-03 DE= 1.52D-05 OVMax= 8.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 1.00D+00 6.45D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561574608438 Delta-E= -0.000158503914 Rises=F Damp=F DIIS: error= 7.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -643.561574608438 IErMin= 1 ErrMin= 7.93D-04 ErrMax= 7.95D-04 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 2.62D-01 WtEn= 7.38D-01 Coeff-Com: 0.231D+00 0.334D+00 0.436D+00 Coeff-En: 0.000D+00 0.295D+00 0.705D+00 Coeff: 0.604D-01 0.305D+00 0.635D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.90D-03 DE=-1.59D-04 OVMax= 2.79D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 1.00D+00 6.25D-01 5.03D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561623116470 Delta-E= -0.000048508032 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -643.561623116470 IErMin= 4 ErrMin= 4.57D-04 ErrMax= 4.57D-04 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 Coeff-Com: 0.695D-01 0.145D+00 0.405D+00 0.381D+00 Coeff-En: 0.000D+00 0.000D+00 0.336D+00 0.664D+00 Coeff: 0.692D-01 0.144D+00 0.404D+00 0.382D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=6.01D-05 MaxDP=1.17D-03 DE=-4.85D-05 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 1.00D+00 6.60D-01 6.79D-01 5.71D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561655270123 Delta-E= -0.000032153653 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -643.561655270123 IErMin= 5 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.215D-01 0.503D-01 0.200D+00 0.230D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.214D-01 0.502D-01 0.200D+00 0.230D+00 0.499D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=9.98D-06 MaxDP=2.10D-04 DE=-3.22D-05 OVMax= 3.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.53D-06 CP: 1.00D+00 6.59D-01 7.01D-01 6.08D-01 9.98D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561655736526 Delta-E= -0.000000466403 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -643.561655736526 IErMin= 6 ErrMin= 5.60D-05 ErrMax= 5.60D-05 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02-0.150D-01 0.163D-01 0.579D-01 0.375D+00 0.571D+00 Coeff: -0.536D-02-0.150D-01 0.163D-01 0.579D-01 0.375D+00 0.571D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=1.67D-04 DE=-4.66D-07 OVMax= 3.60D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.39D-06 CP: 1.00D+00 6.60D-01 7.13D-01 6.20D-01 1.14D+00 CP: 9.88D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561655960341 Delta-E= -0.000000223816 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -643.561655960341 IErMin= 7 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 6.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-02-0.262D-01-0.460D-01-0.201D-01 0.116D+00 0.391D+00 Coeff-Com: 0.594D+00 Coeff: -0.903D-02-0.262D-01-0.460D-01-0.201D-01 0.116D+00 0.391D+00 Coeff: 0.594D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=1.16D-04 DE=-2.24D-07 OVMax= 2.23D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.81D-06 CP: 1.00D+00 6.60D-01 7.20D-01 6.33D-01 1.23D+00 CP: 1.22D+00 1.16D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561656036819 Delta-E= -0.000000076478 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -643.561656036819 IErMin= 8 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02-0.155D-01-0.410D-01-0.329D-01-0.504D-01 0.105D+00 Coeff-Com: 0.519D+00 0.521D+00 Coeff: -0.506D-02-0.155D-01-0.410D-01-0.329D-01-0.504D-01 0.105D+00 Coeff: 0.519D+00 0.521D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=6.74D-05 DE=-7.65D-08 OVMax= 1.27D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 6.60D-01 7.23D-01 6.43D-01 1.30D+00 CP: 1.32D+00 1.39D+00 8.80D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561656078170 Delta-E= -0.000000041351 Rises=F Damp=F DIIS: error= 7.44D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -643.561656078170 IErMin= 9 ErrMin= 7.44D-06 ErrMax= 7.44D-06 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.605D-03-0.126D-01-0.183D-01-0.104D+00-0.114D+00 Coeff-Com: 0.113D+00 0.419D+00 0.717D+00 Coeff: 0.107D-03-0.605D-03-0.126D-01-0.183D-01-0.104D+00-0.114D+00 Coeff: 0.113D+00 0.419D+00 0.717D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=5.13D-05 DE=-4.14D-08 OVMax= 1.01D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 6.60D-01 7.25D-01 6.48D-01 1.34D+00 CP: 1.43D+00 1.60D+00 1.17D+00 1.08D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561656094244 Delta-E= -0.000000016074 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -643.561656094244 IErMin=10 ErrMin= 3.95D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02 0.247D-02-0.108D-02-0.720D-02-0.640D-01-0.972D-01 Coeff-Com: -0.124D-01 0.204D+00 0.510D+00 0.465D+00 Coeff: 0.108D-02 0.247D-02-0.108D-02-0.720D-02-0.640D-01-0.972D-01 Coeff: -0.124D-01 0.204D+00 0.510D+00 0.465D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=2.28D-05 DE=-1.61D-08 OVMax= 3.25D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.98D-07 CP: 1.00D+00 6.60D-01 7.25D-01 6.48D-01 1.34D+00 CP: 1.45D+00 1.65D+00 1.24D+00 1.20D+00 9.85D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561656097659 Delta-E= -0.000000003415 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -643.561656097659 IErMin=11 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-03 0.247D-02 0.719D-02 0.494D-02 0.121D-01-0.477D-02 Coeff-Com: -0.735D-01-0.934D-01-0.304D-01 0.391D+00 0.784D+00 Coeff: 0.724D-03 0.247D-02 0.719D-02 0.494D-02 0.121D-01-0.477D-02 Coeff: -0.735D-01-0.934D-01-0.304D-01 0.391D+00 0.784D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=6.20D-07 MaxDP=1.69D-05 DE=-3.41D-09 OVMax= 1.83D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 6.60D-01 7.25D-01 6.47D-01 1.35D+00 CP: 1.45D+00 1.67D+00 1.31D+00 1.30D+00 1.27D+00 CP: 1.12D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561656099411 Delta-E= -0.000000001752 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -643.561656099411 IErMin=12 ErrMin= 9.17D-07 ErrMax= 9.17D-07 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 3.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-04 0.478D-03 0.290D-02 0.327D-02 0.186D-01 0.216D-01 Coeff-Com: -0.253D-01-0.936D-01-0.133D+00 0.713D-01 0.339D+00 0.795D+00 Coeff: 0.329D-04 0.478D-03 0.290D-02 0.327D-02 0.186D-01 0.216D-01 Coeff: -0.253D-01-0.936D-01-0.133D+00 0.713D-01 0.339D+00 0.795D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=7.32D-06 DE=-1.75D-09 OVMax= 8.14D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 6.60D-01 7.25D-01 6.47D-01 1.35D+00 CP: 1.45D+00 1.68D+00 1.32D+00 1.36D+00 1.41D+00 CP: 1.26D+00 1.13D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561656099755 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -643.561656099755 IErMin=13 ErrMin= 3.80D-07 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 3.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03-0.433D-03-0.854D-03 0.316D-06 0.350D-02 0.982D-02 Coeff-Com: 0.112D-01-0.112D-01-0.447D-01-0.853D-01-0.755D-01 0.308D+00 Coeff-Com: 0.886D+00 Coeff: -0.159D-03-0.433D-03-0.854D-03 0.316D-06 0.350D-02 0.982D-02 Coeff: 0.112D-01-0.112D-01-0.447D-01-0.853D-01-0.755D-01 0.308D+00 Coeff: 0.886D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=4.15D-06 DE=-3.44D-10 OVMax= 5.68D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.43D-08 CP: 1.00D+00 6.60D-01 7.25D-01 6.47D-01 1.35D+00 CP: 1.45D+00 1.67D+00 1.32D+00 1.38D+00 1.47D+00 CP: 1.35D+00 1.31D+00 1.10D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561656099818 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -643.561656099818 IErMin=14 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 8.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-04-0.304D-03-0.722D-03-0.193D-03 0.559D-03 0.359D-02 Coeff-Com: 0.916D-02 0.321D-02-0.143D-01-0.614D-01-0.781D-01 0.915D-01 Coeff-Com: 0.535D+00 0.512D+00 Coeff: -0.868D-04-0.304D-03-0.722D-03-0.193D-03 0.559D-03 0.359D-02 Coeff: 0.916D-02 0.321D-02-0.143D-01-0.614D-01-0.781D-01 0.915D-01 Coeff: 0.535D+00 0.512D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=1.37D-06 DE=-6.32D-11 OVMax= 1.89D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.67D-08 CP: 1.00D+00 6.60D-01 7.25D-01 6.47D-01 1.35D+00 CP: 1.45D+00 1.67D+00 1.32D+00 1.38D+00 1.47D+00 CP: 1.37D+00 1.34D+00 1.16D+00 9.73D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561656099827 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -643.561656099827 IErMin=15 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-04-0.987D-04-0.241D-03-0.983D-04-0.658D-03-0.694D-03 Coeff-Com: 0.284D-02 0.628D-02 0.332D-02-0.177D-01-0.312D-01-0.359D-01 Coeff-Com: 0.110D+00 0.395D+00 0.569D+00 Coeff: -0.143D-04-0.987D-04-0.241D-03-0.983D-04-0.658D-03-0.694D-03 Coeff: 0.284D-02 0.628D-02 0.332D-02-0.177D-01-0.312D-01-0.359D-01 Coeff: 0.110D+00 0.395D+00 0.569D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=8.21D-07 DE=-8.64D-12 OVMax= 1.21D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 6.60D-01 7.25D-01 6.47D-01 1.35D+00 CP: 1.45D+00 1.67D+00 1.32D+00 1.38D+00 1.47D+00 CP: 1.39D+00 1.36D+00 1.20D+00 1.09D+00 1.01D+00 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561656099828 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.83D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -643.561656099828 IErMin=16 ErrMin= 3.83D-08 ErrMax= 3.83D-08 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04 0.157D-04 0.322D-04-0.396D-04-0.825D-03-0.178D-02 Coeff-Com: -0.100D-02 0.361D-02 0.697D-02 0.822D-02 0.327D-02-0.492D-01 Coeff-Com: -0.915D-01 0.914D-01 0.342D+00 0.689D+00 Coeff: 0.122D-04 0.157D-04 0.322D-04-0.396D-04-0.825D-03-0.178D-02 Coeff: -0.100D-02 0.361D-02 0.697D-02 0.822D-02 0.327D-02-0.492D-01 Coeff: -0.915D-01 0.914D-01 0.342D+00 0.689D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=3.48D-07 DE=-1.82D-12 OVMax= 5.75D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 9.18D-09 CP: 1.00D+00 6.60D-01 7.25D-01 6.47D-01 1.35D+00 CP: 1.45D+00 1.67D+00 1.32D+00 1.38D+00 1.47D+00 CP: 1.38D+00 1.36D+00 1.23D+00 1.18D+00 1.11D+00 CP: 9.32D-01 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. E= -643.561656099828 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -643.561656099828 IErMin=17 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-05 0.207D-04 0.535D-04 0.107D-04-0.118D-03-0.444D-03 Coeff-Com: -0.680D-03 0.103D-03 0.157D-02 0.520D-02 0.558D-02-0.110D-01 Coeff-Com: -0.444D-01-0.291D-01 0.233D-01 0.225D+00 0.825D+00 Coeff: 0.707D-05 0.207D-04 0.535D-04 0.107D-04-0.118D-03-0.444D-03 Coeff: -0.680D-03 0.103D-03 0.157D-02 0.520D-02 0.558D-02-0.110D-01 Coeff: -0.444D-01-0.291D-01 0.233D-01 0.225D+00 0.825D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=1.17D-07 DE= 4.55D-13 OVMax= 2.70D-07 SCF Done: E(UB+HF-LYP) = -643.561656100 A.U. after 17 cycles Convg = 0.5898D-08 -V/T = 2.1242 S**2 = 0.7692 KE= 5.724413206790D+02 PE=-2.658897126754D+03 EE= 8.734317676030D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7692, after 0.7503 Leave Link 502 at Wed Jul 2 10:14:32 2008, MaxMem= 6291456 cpu: 152.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 42 NBE= 41 NFC= 0 NFV= 0 NROrb= 112 NOA= 42 NOB= 41 NVA= 70 NVB= 71 **** Warning!!: The largest alpha MO coefficient is 0.11897590D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98133926D-01 **** Warning!!: The largest beta MO coefficient is 0.11568753D+02 Leave Link 801 at Wed Jul 2 10:14:32 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 14494 LenC2= 1686 LenP2D= 9410. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 4 by ecpmxn. Leave Link 1101 at Wed Jul 2 10:14:33 2008, MaxMem= 6291456 cpu: 5.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 2 10:14:34 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291366. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. Estimated number of processors is: 2 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. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Wed Jul 2 10:15:09 2008, MaxMem= 6291456 cpu: 97.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291366 using IRadAn= 2. Generate precomputed XC quadrature information. Estimated number of processors is: 6 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. Estimated number of processors is: 6 AX will form 3 AO Fock derivatives at one time. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 1. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 2. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 3. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 4. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 5. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 6. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 7. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 8. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 9. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 10. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 11. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 12. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 13. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 14. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 3 vectors were produced by pass 15. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1 vectors were produced by pass 16. Estimated number of processors is: 6 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. Inv2: IOpt= 1 Iter= 1 AM= 1.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. Estimated number of processors is: 6 FullF1: Do perturbations 1 to 3. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 4 ShMem 1 Linda. SCF Polarizability for W= 0.000000: 1 2 3 1 0.125004D+03 2 -0.469731D+01 0.947513D+02 3 -0.273752D+01 -0.700471D+01 0.125396D+03 Isotropic polarizability for W= 0.000000 115.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 2 10:15:43 2008, MaxMem= 6291456 cpu: 192.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41077 -14.40875 -14.39901 -14.39663 -10.33758 Alpha occ. eigenvalues -- -10.33625 -10.29439 -10.29145 -10.29034 -10.28706 Alpha occ. eigenvalues -- -4.38040 -2.89213 -2.88664 -2.88621 -0.98460 Alpha occ. eigenvalues -- -0.97073 -0.96976 -0.96083 -0.90211 -0.80188 Alpha occ. eigenvalues -- -0.67365 -0.59567 -0.59445 -0.50262 -0.43735 Alpha occ. eigenvalues -- -0.41358 -0.40715 -0.40209 -0.39911 -0.39550 Alpha occ. eigenvalues -- -0.39463 -0.39024 -0.38350 -0.38200 -0.36908 Alpha occ. eigenvalues -- -0.36853 -0.36376 -0.36185 -0.36008 -0.35874 Alpha occ. eigenvalues -- -0.32362 -0.25398 Alpha virt. eigenvalues -- -0.15585 -0.05682 -0.05197 -0.05103 -0.03317 Alpha virt. eigenvalues -- -0.01800 -0.01676 0.00033 0.00221 0.03098 Alpha virt. eigenvalues -- 0.03359 0.06115 0.06854 0.07551 0.07922 Alpha virt. eigenvalues -- 0.11336 0.11649 0.15773 0.18652 0.20637 Alpha virt. eigenvalues -- 0.24349 0.26144 0.26724 0.28084 0.31380 Alpha virt. eigenvalues -- 0.32367 0.32454 0.33785 0.34369 0.35024 Alpha virt. eigenvalues -- 0.37254 0.38218 0.40002 0.41115 0.43457 Alpha virt. eigenvalues -- 0.44493 0.46940 0.47925 0.50946 0.52640 Alpha virt. eigenvalues -- 0.55678 0.57241 0.59598 0.59843 0.60888 Alpha virt. eigenvalues -- 0.61947 0.64944 0.67603 0.68012 0.70581 Alpha virt. eigenvalues -- 0.72963 0.74870 0.77628 0.87751 0.87944 Alpha virt. eigenvalues -- 0.89867 0.92459 0.96895 0.97711 0.99881 Alpha virt. eigenvalues -- 1.18254 1.24370 1.24595 1.28748 1.43224 Alpha virt. eigenvalues -- 1.47372 1.49550 1.54335 1.56179 3.56416 Beta occ. eigenvalues -- -14.40555 -14.40349 -14.39824 -14.39586 -10.33763 Beta occ. eigenvalues -- -10.32749 -10.29672 -10.29381 -10.29042 -10.28713 Beta occ. eigenvalues -- -4.38043 -2.89196 -2.88718 -2.88674 -0.97853 Beta occ. eigenvalues -- -0.96701 -0.96273 -0.95924 -0.89184 -0.79276 Beta occ. eigenvalues -- -0.67113 -0.59427 -0.59112 -0.48934 -0.42308 Beta occ. eigenvalues -- -0.40709 -0.40070 -0.39950 -0.39362 -0.39335 Beta occ. eigenvalues -- -0.38970 -0.38158 -0.38073 -0.37872 -0.36819 Beta occ. eigenvalues -- -0.36700 -0.36187 -0.36100 -0.35882 -0.35770 Beta occ. eigenvalues -- -0.30575 Beta virt. eigenvalues -- -0.18005 -0.14625 -0.05320 -0.04922 -0.04519 Beta virt. eigenvalues -- -0.03004 -0.01701 -0.00778 0.00176 0.00728 Beta virt. eigenvalues -- 0.03364 0.03556 0.06397 0.07260 0.08193 Beta virt. eigenvalues -- 0.09466 0.11471 0.12209 0.16328 0.18750 Beta virt. eigenvalues -- 0.20907 0.24382 0.26406 0.27324 0.28118 Beta virt. eigenvalues -- 0.31555 0.32366 0.32424 0.33979 0.34613 Beta virt. eigenvalues -- 0.35026 0.37575 0.38360 0.40115 0.41559 Beta virt. eigenvalues -- 0.43530 0.45014 0.47604 0.48072 0.51078 Beta virt. eigenvalues -- 0.53540 0.55969 0.57793 0.60126 0.60548 Beta virt. eigenvalues -- 0.61093 0.62626 0.65284 0.67861 0.68335 Beta virt. eigenvalues -- 0.70736 0.73016 0.75498 0.78047 0.87894 Beta virt. eigenvalues -- 0.88260 0.90238 0.92782 0.97234 0.98072 Beta virt. eigenvalues -- 1.00339 1.18758 1.24402 1.25427 1.28621 Beta virt. eigenvalues -- 1.43643 1.47706 1.49855 1.54724 1.56678 Beta virt. eigenvalues -- 3.56558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186488 0.303719 -0.054604 -0.055161 0.141575 0.144295 2 C 0.303719 5.484760 0.055061 0.053448 -0.039834 -0.039613 3 C -0.054604 0.055061 5.373281 -0.054273 -0.004166 -0.012563 4 C -0.055161 0.053448 -0.054273 5.385206 -0.012989 -0.004217 5 C 0.141575 -0.039834 -0.004166 -0.012989 5.323103 -0.019517 6 C 0.144295 -0.039613 -0.012563 -0.004217 -0.019517 5.311094 7 N 0.022900 -0.004819 -0.000715 0.000070 -0.002986 0.855221 8 N 0.024854 -0.004734 0.000076 -0.000753 0.847767 -0.002977 9 N -0.005550 0.023562 0.867981 -0.003242 0.000098 -0.000211 10 N -0.005500 0.025243 -0.003231 0.860912 -0.000245 0.000103 11 Cu -0.034313 0.348923 -0.042757 -0.042462 -0.007782 -0.007503 7 8 9 10 11 1 C 0.022900 0.024854 -0.005550 -0.005500 -0.034313 2 C -0.004819 -0.004734 0.023562 0.025243 0.348923 3 C -0.000715 0.000076 0.867981 -0.003231 -0.042757 4 C 0.000070 -0.000753 -0.003242 0.860912 -0.042462 5 C -0.002986 0.847767 0.000098 -0.000245 -0.007782 6 C 0.855221 -0.002977 -0.000211 0.000103 -0.007503 7 N 6.119122 -0.000075 -0.000241 0.000001 0.003738 8 N -0.000075 6.111265 0.000001 -0.000224 0.003806 9 N -0.000241 0.000001 6.099932 0.000001 0.004952 10 N 0.000001 -0.000224 0.000001 6.092324 0.005196 11 Cu 0.003738 0.003806 0.004952 0.005196 18.260928 Mulliken atomic charges: 1 1 C 0.331297 2 C -0.205717 3 C -0.124089 4 C -0.126540 5 C -0.225025 6 C -0.224111 7 N 0.007782 8 N 0.020993 9 N 0.012715 10 N 0.025420 11 Cu 0.507274 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.331297 2 C -0.205717 3 C -0.124089 4 C -0.126540 5 C -0.225025 6 C -0.224111 7 N 0.007782 8 N 0.020993 9 N 0.012715 10 N 0.025420 11 Cu 0.507274 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.859851 -0.152357 0.004559 0.004837 -0.026439 -0.022850 2 C -0.152357 0.110602 -0.006892 -0.007406 0.004899 0.004167 3 C 0.004559 -0.006892 -0.004127 0.003530 0.000065 0.000781 4 C 0.004837 -0.007406 0.003530 -0.003767 0.000703 0.000083 5 C -0.026439 0.004899 0.000065 0.000703 -0.158324 -0.000120 6 C -0.022850 0.004167 0.000781 0.000083 -0.000120 -0.157904 7 N -0.013791 0.001915 -0.000392 -0.000018 0.000585 -0.001689 8 N -0.013550 0.001886 -0.000017 -0.000393 -0.000186 0.000541 9 N 0.001482 -0.003179 0.000569 -0.000016 -0.000012 -0.000095 10 N 0.001443 -0.003110 -0.000018 0.000753 -0.000100 -0.000011 11 Cu -0.045401 0.068862 -0.017949 -0.017984 0.004214 0.003987 7 8 9 10 11 1 C -0.013791 -0.013550 0.001482 0.001443 -0.045401 2 C 0.001915 0.001886 -0.003179 -0.003110 0.068862 3 C -0.000392 -0.000017 0.000569 -0.000018 -0.017949 4 C -0.000018 -0.000393 -0.000016 0.000753 -0.017984 5 C 0.000585 -0.000186 -0.000012 -0.000100 0.004214 6 C -0.001689 0.000541 -0.000095 -0.000011 0.003987 7 N 0.273467 0.000035 -0.000045 0.000000 0.001417 8 N 0.000035 0.273286 0.000000 -0.000041 0.001368 9 N -0.000045 0.000000 0.038699 0.000023 -0.001389 10 N 0.000000 -0.000041 0.000023 0.037994 -0.001300 11 Cu 0.001417 0.001368 -0.001389 -0.001300 0.178323 Mulliken atomic spin densities: 1 1 C 0.597783 2 C 0.019388 3 C -0.019892 4 C -0.019679 5 C -0.174716 6 C -0.173110 7 N 0.261484 8 N 0.262929 9 N 0.036035 10 N 0.035631 11 Cu 0.174147 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.309200 2 C 0.050229 3 C 0.019536 4 C -0.000039 5 C -0.025712 6 C 0.001167 7 N -0.210761 8 N -0.180841 9 N -0.212361 10 N -0.188450 11 Cu 0.438031 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.309200 2 C 0.050229 3 C 0.019536 4 C -0.000039 5 C -0.025712 6 C 0.001167 7 N -0.210761 8 N -0.180841 9 N -0.212361 10 N -0.188450 11 Cu 0.438031 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1911.8845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2335 Y= -4.9812 Z= 3.3210 Tot= 6.8042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9196 YY= -68.1953 ZZ= -77.0257 XY= 12.1806 XZ= -11.8933 YZ= -10.6741 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5394 YY= 8.1849 ZZ= -0.6455 XY= 12.1806 XZ= -11.8933 YZ= -10.6741 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.6989 YYY= -62.0350 ZZZ= -120.9878 XYY= -9.8447 XXY= -23.1048 XXZ= -47.6561 XZZ= -34.0057 YZZ= -40.6273 YYZ= -37.5721 XYZ= 4.1411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1072.6828 YYYY= -503.7287 ZZZZ= -1306.6721 XXXY= 183.5337 XXXZ= -38.3592 YYYX= 145.4081 YYYZ= -101.1162 ZZZX= -147.7336 ZZZY= -136.3000 XXYY= -279.0251 XXZZ= -374.0197 YYZZ= -263.2393 XXYZ= -59.6599 YYXZ= -15.5156 ZZXY= 25.2643 N-N= 5.694623823723D+02 E-N=-2.658897127717D+03 KE= 5.724413206790D+02 Exact polarizability: 125.004 -4.697 94.751 -2.738 -7.005 125.396 Approx polarizability: 215.986 -21.518 141.044 18.703 -11.145 198.719 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.08968 100.81566 35.97353 33.62848 2 C(13) -0.01644 -18.47893 -6.59374 -6.16391 3 C(13) 0.00756 8.49475 3.03114 2.83354 4 C(13) 0.00768 8.63525 3.08127 2.88041 5 C(13) -0.04636 -52.11893 -18.59733 -17.38500 6 C(13) -0.04611 -51.83671 -18.49663 -17.29087 7 N(14) 0.04172 13.47939 4.80978 4.49624 8 N(14) 0.04181 13.50915 4.82040 4.50617 9 N(14) 0.00629 2.03179 0.72499 0.67773 10 N(14) 0.00618 1.99523 0.71195 0.66554 11 Cu(63) 0.00001 0.00601 0.00214 0.00200 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.185534 0.497626 -0.312091 2 Atom -0.011664 0.025987 -0.014323 3 Atom 0.009504 -0.007801 -0.001703 4 Atom 0.002035 -0.018028 0.015992 5 Atom 0.077694 -0.069011 -0.008682 6 Atom 0.007727 -0.086589 0.078862 7 Atom -0.130424 0.385799 -0.255375 8 Atom -0.169077 0.359684 -0.190607 9 Atom 0.017407 0.024527 -0.041934 10 Atom -0.041437 0.056071 -0.014634 11 Atom -0.035724 0.104522 -0.068798 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.363467 -0.069321 -0.160356 2 Atom 0.021335 -0.008938 -0.009781 3 Atom -0.019690 -0.001527 0.002183 4 Atom -0.001595 0.010301 0.008543 5 Atom -0.077363 0.007990 0.012515 6 Atom -0.035339 0.055612 0.009651 7 Atom 0.244510 -0.087673 -0.114254 8 Atom 0.298019 -0.047479 -0.101791 9 Atom 0.062165 -0.012211 -0.009993 10 Atom 0.017883 -0.008657 -0.049135 11 Atom 0.045314 0.017896 -0.003070 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3428 -45.994 -16.412 -15.342 0.7987 -0.4264 -0.4245 1 C(13) Bbb -0.3427 -45.983 -16.408 -15.338 0.4573 -0.0282 0.8889 Bcc 0.6854 91.977 32.820 30.680 0.3910 0.9041 -0.1725 Baa -0.0238 -3.193 -1.139 -1.065 0.8197 -0.2500 0.5154 2 C(13) Bbb -0.0148 -1.990 -0.710 -0.664 -0.3953 0.4043 0.8248 Bcc 0.0386 5.183 1.849 1.729 0.4146 0.8798 -0.2325 Baa -0.0207 -2.779 -0.992 -0.927 0.5434 0.8378 -0.0525 3 C(13) Bbb -0.0019 -0.255 -0.091 -0.085 0.1135 -0.0113 0.9935 Bcc 0.0226 3.034 1.083 1.012 0.8318 -0.5458 -0.1013 Baa -0.0208 -2.792 -0.996 -0.931 0.1885 0.9437 -0.2718 4 C(13) Bbb -0.0018 -0.244 -0.087 -0.081 0.8827 -0.2841 -0.3743 Bcc 0.0226 3.036 1.083 1.013 0.4304 0.1694 0.8866 Baa -0.1045 -14.024 -5.004 -4.678 0.3919 0.9075 -0.1512 5 C(13) Bbb -0.0065 -0.871 -0.311 -0.290 0.0412 0.1469 0.9883 Bcc 0.1110 14.895 5.315 4.968 0.9191 -0.3936 0.0202 Baa -0.1028 -13.793 -4.922 -4.601 0.3740 0.9130 -0.1630 6 C(13) Bbb -0.0069 -0.927 -0.331 -0.309 0.7872 -0.4054 -0.4648 Bcc 0.1097 14.720 5.252 4.910 0.4904 -0.0455 0.8703 Baa -0.3009 -11.604 -4.141 -3.871 0.4908 -0.0299 0.8708 7 N(14) Bbb -0.2076 -8.006 -2.857 -2.670 0.7874 -0.4126 -0.4579 Bcc 0.5084 19.609 6.997 6.541 0.3730 0.9104 -0.1790 Baa -0.3031 -11.690 -4.171 -3.899 0.9128 -0.4080 0.0161 8 N(14) Bbb -0.2085 -8.043 -2.870 -2.683 0.0499 0.1507 0.9873 Bcc 0.5117 19.733 7.041 6.582 0.4052 0.9005 -0.1579 Baa -0.0450 -1.734 -0.619 -0.578 0.4221 -0.2524 0.8707 9 N(14) Bbb -0.0402 -1.551 -0.553 -0.517 -0.5963 0.6462 0.4764 Bcc 0.0852 3.284 1.172 1.096 0.6829 0.7202 -0.1222 Baa -0.0446 -1.721 -0.614 -0.574 0.9835 -0.1803 -0.0115 10 N(14) Bbb -0.0398 -1.534 -0.547 -0.512 0.0913 0.4408 0.8930 Bcc 0.0844 3.255 1.161 1.086 0.1559 0.8793 -0.4500 Baa -0.0795 -11.257 -4.017 -3.755 -0.4917 0.1354 0.8602 11 Cu(63) Bbb -0.0384 -5.437 -1.940 -1.814 0.8231 -0.2500 0.5099 Bcc 0.1179 16.694 5.957 5.569 0.2841 0.9587 0.0115 --------------------------------------------------------------------------------- PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 2 10:15:44 2008, MaxMem= 6291456 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-1.27216725D+00-1.95975031D+00 1.30658098D+00 Polarizability= 1.25003557D+02-4.69730599D+00 9.47512759D+01 -2.73752273D+00-7.00471032D+00 1.25395876D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330226 -0.000127450 0.000713531 2 6 0.000002870 0.000442174 0.000049771 3 6 0.000149877 -0.000317232 -0.000085838 4 6 0.000001269 -0.000201581 0.000054133 5 6 0.000076291 0.000086629 -0.000078568 6 6 0.000179411 -0.000073606 0.000030948 7 7 -0.000089785 -0.000000412 -0.000448000 8 7 0.000019931 -0.000039340 -0.000401871 9 7 -0.000176237 0.000152494 -0.000395536 10 7 0.000055067 0.000010574 -0.000295047 11 29 0.000111532 0.000067748 0.000856476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856476 RMS 0.000274594 Leave Link 716 at Wed Jul 2 10:15:44 2008, MaxMem= 6291456 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 2 EMax= 1.26D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 8.17D-03 Max difference between analytic and numerical Polarizability IMax= 3 EMax= 1.09D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 2.23D+00 Final packed hyperpolarizability: K= 1 block: 1 1 -0.100826D+04 K= 2 block: 1 2 1 -0.966829D+03 2 -0.111355D+04 -0.211695D+04 K= 3 block: 1 2 3 1 0.565411D+03 2 0.743953D+03 0.951279D+03 3 -0.429493D+03 -0.102393D+04 0.548393D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 33 EMax= 2.36D-02 Leave Link 106 at Wed Jul 2 10:15:45 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.26638274D+00-1.94479389D+00 1.06890638D+00 Polarizability= 1.25966433D+02-3.35606388D+00 9.64636427D+01 -3.43680512D+00-8.84334474D+00 1.26205786D+02 HyperPolar =-1.00826099D+03-9.66829033D+02-1.11354844D+03 -2.11695129D+03 5.65410889D+02 7.43953153D+02 9.51279137D+02-4.29493100D+02-1.02392770D+03 5.48393249D+02 Full mass-weighted force constant matrix: Low frequencies --- -1.4189 -0.0008 -0.0001 0.0003 4.2296 9.1120 Low frequencies --- 37.4735 69.8553 90.3602 Diagonal vibrational polarizability: 29.3927669 31.8215117 28.1130101 Diagonal vibrational hyperpolarizability: -913.0881062 -160.5761150 655.2909487 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 -- 37.4331 69.8532 90.3546 Red. masses -- 15.1668 19.9594 16.4447 Frc consts -- 0.0125 0.0574 0.0791 IR Inten -- 0.9617 3.6301 2.3806 Raman Activ -- 4.8908 9.6855 4.9289 Depolar (P) -- 0.7499 0.6619 0.7498 Depolar (U) -- 0.8570 0.7966 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.07 -0.04 -0.12 0.08 -0.03 0.06 2 6 -0.06 0.02 -0.04 0.02 -0.16 -0.11 0.11 -0.03 0.07 3 6 -0.13 -0.07 -0.06 -0.01 -0.20 -0.11 -0.03 -0.19 0.19 4 6 -0.06 0.13 -0.06 0.02 -0.21 -0.09 0.22 0.14 -0.07 5 6 -0.16 -0.24 0.03 0.13 0.10 -0.18 0.08 -0.04 0.07 6 6 0.07 0.26 -0.09 0.15 0.10 -0.16 0.10 -0.02 0.05 7 7 0.19 0.50 -0.15 0.28 0.26 -0.23 0.13 0.00 0.03 8 7 -0.27 -0.48 0.10 0.21 0.27 -0.28 0.07 -0.07 0.10 9 7 -0.19 -0.15 -0.07 -0.06 -0.27 -0.14 -0.22 -0.39 0.38 10 7 -0.06 0.23 -0.09 0.03 -0.29 -0.08 0.41 0.34 -0.26 11 29 0.15 -0.05 0.09 -0.17 0.08 0.31 -0.20 0.06 -0.13 4 5 6 A A A Frequencies -- 109.0978 116.8830 124.4092 Red. masses -- 13.8291 16.6047 14.8494 Frc consts -- 0.0970 0.1337 0.1354 IR Inten -- 0.3786 11.3162 3.9771 Raman Activ -- 0.9486 6.8360 9.1410 Depolar (P) -- 0.7487 0.6083 0.7015 Depolar (U) -- 0.8563 0.7564 0.8246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.05 -0.10 -0.08 -0.15 0.05 -0.03 -0.06 0.03 2 6 -0.16 0.05 -0.10 -0.10 -0.17 0.07 -0.05 -0.09 0.03 3 6 -0.11 0.12 0.07 0.06 0.02 -0.07 0.05 0.04 0.10 4 6 -0.03 -0.08 -0.16 0.05 0.02 -0.09 -0.08 0.08 0.02 5 6 -0.14 0.09 0.09 -0.01 0.03 0.09 -0.01 -0.03 -0.10 6 6 0.00 -0.05 -0.19 -0.06 0.04 0.06 0.07 -0.05 -0.04 7 7 0.26 -0.19 -0.35 -0.13 0.34 0.11 0.36 -0.11 -0.20 8 7 -0.12 0.15 0.41 0.09 0.27 0.26 0.01 -0.01 -0.44 9 7 -0.05 0.24 0.35 0.29 0.28 -0.32 0.22 0.30 0.36 10 7 0.17 -0.27 -0.26 0.29 0.27 -0.33 -0.26 0.45 0.07 11 29 0.06 -0.02 0.04 -0.09 -0.22 0.04 -0.06 -0.12 0.04 7 8 9 A A A Frequencies -- 160.3976 234.2762 258.7565 Red. masses -- 13.4406 14.3274 12.9084 Frc consts -- 0.2037 0.4633 0.5092 IR Inten -- 6.2940 5.9001 0.4444 Raman Activ -- 0.2940 8.4066 9.9084 Depolar (P) -- 0.6139 0.3457 0.7500 Depolar (U) -- 0.7608 0.5138 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.13 0.25 0.27 0.57 -0.15 -0.19 0.05 -0.12 2 6 -0.12 0.14 0.26 0.08 0.07 -0.08 0.21 -0.07 0.13 3 6 -0.12 0.12 0.09 0.03 0.03 -0.02 0.22 -0.08 0.25 4 6 0.01 0.08 0.17 0.02 0.03 -0.02 0.32 -0.08 0.09 5 6 -0.14 0.09 0.11 0.17 0.33 -0.10 -0.21 0.05 -0.23 6 6 -0.01 0.05 0.19 0.16 0.34 -0.11 -0.29 0.10 -0.08 7 7 0.36 -0.18 -0.03 -0.16 -0.28 0.05 0.07 -0.08 -0.30 8 7 -0.17 -0.01 -0.36 -0.11 -0.30 0.09 -0.20 0.13 0.23 9 7 -0.15 0.02 -0.38 0.03 0.03 -0.04 0.17 -0.21 -0.20 10 7 0.38 -0.14 -0.05 0.04 0.03 -0.04 -0.03 0.17 0.30 11 29 0.00 -0.05 -0.02 -0.10 -0.15 0.08 -0.02 0.01 -0.01 10 11 12 A A A Frequencies -- 347.1568 428.3096 444.1855 Red. masses -- 13.9031 12.3400 12.3028 Frc consts -- 0.9872 1.3338 1.4302 IR Inten -- 0.0084 0.0650 0.5579 Raman Activ -- 65.6566 3.2471 0.2019 Depolar (P) -- 0.1875 0.7497 0.7338 Depolar (U) -- 0.3157 0.8569 0.8465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.04 0.01 0.00 0.01 0.01 0.00 0.01 2 6 0.21 0.43 -0.12 0.02 0.00 0.01 0.06 -0.02 0.04 3 6 0.18 0.43 -0.16 -0.08 -0.14 -0.02 -0.22 -0.48 -0.25 4 6 0.25 0.41 -0.12 0.01 0.16 -0.02 -0.09 0.58 0.05 5 6 -0.02 -0.18 -0.02 0.25 0.56 -0.12 -0.06 -0.18 -0.21 6 6 -0.05 -0.17 -0.04 -0.25 -0.56 0.12 -0.12 0.24 0.09 7 7 0.00 0.11 -0.05 0.11 0.25 -0.05 0.05 -0.09 -0.01 8 7 0.09 0.08 0.00 -0.11 -0.25 0.05 0.04 0.06 0.07 9 7 -0.24 -0.07 0.06 0.06 0.05 0.01 0.21 0.11 0.09 10 7 0.00 -0.14 0.22 0.01 -0.07 0.04 0.11 -0.20 0.11 11 29 -0.07 -0.15 0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 470.9435 504.2784 532.6309 Red. masses -- 12.2366 12.5326 12.4688 Frc consts -- 1.5990 1.8777 2.0842 IR Inten -- 0.3294 2.6085 0.0780 Raman Activ -- 1.4436 21.5817 0.2137 Depolar (P) -- 0.7468 0.7440 0.7111 Depolar (U) -- 0.8551 0.8532 0.8312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.10 0.00 -0.16 -0.08 0.03 -0.05 2 6 -0.01 0.00 0.00 -0.04 0.08 0.10 0.06 -0.02 0.04 3 6 -0.23 -0.26 0.38 -0.26 0.04 0.36 0.23 -0.06 -0.39 4 6 0.35 0.22 -0.30 -0.20 0.02 0.40 -0.22 0.06 0.39 5 6 -0.07 0.03 0.41 0.15 -0.21 -0.27 -0.15 0.14 0.36 6 6 0.32 -0.11 -0.26 0.09 -0.19 -0.31 0.19 -0.16 -0.33 7 7 -0.15 0.04 -0.01 -0.16 0.07 -0.19 -0.18 0.05 -0.14 8 7 -0.07 0.03 -0.13 0.24 -0.06 0.07 -0.21 0.07 -0.10 9 7 0.10 0.10 -0.13 -0.14 0.18 -0.11 0.14 -0.16 0.13 10 7 -0.11 -0.09 0.12 0.22 0.07 0.11 0.22 0.05 0.09 11 29 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 573.7889 598.0324 612.5096 Red. masses -- 12.1483 12.4312 12.4854 Frc consts -- 2.3565 2.6195 2.7598 IR Inten -- 4.8291 1.8017 0.1331 Raman Activ -- 198.6035 18.4284 12.2653 Depolar (P) -- 0.2547 0.0992 0.0873 Depolar (U) -- 0.4060 0.1805 0.1606 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.51 -0.07 0.04 0.06 -0.03 -0.02 -0.15 -0.04 2 6 0.21 0.27 -0.20 -0.03 -0.10 0.00 0.03 0.04 -0.02 3 6 -0.09 -0.22 0.03 0.38 0.15 0.46 -0.07 -0.02 -0.04 4 6 -0.08 -0.22 0.03 -0.46 0.40 -0.07 0.05 -0.05 0.03 5 6 -0.17 -0.32 0.21 0.03 -0.04 0.10 0.31 0.06 0.51 6 6 -0.26 -0.29 0.16 -0.11 0.00 0.01 -0.51 0.31 -0.01 7 7 0.09 0.11 -0.01 0.00 0.00 -0.06 -0.08 -0.06 -0.33 8 7 0.02 0.13 -0.05 0.05 -0.01 -0.02 0.28 -0.17 -0.10 9 7 0.11 0.02 -0.02 0.18 -0.26 -0.06 -0.04 0.05 0.00 10 7 -0.02 0.06 -0.10 -0.11 -0.17 -0.25 0.03 0.03 0.05 11 29 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 664.8785 955.8186 1136.4923 Red. masses -- 12.1445 12.3654 12.3885 Frc consts -- 3.1631 6.6559 9.4276 IR Inten -- 12.3228 16.7015 1.4617 Raman Activ -- 460.4996 10.6005 10.9925 Depolar (P) -- 0.1701 0.4024 0.7500 Depolar (U) -- 0.2908 0.5739 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.41 0.08 -0.21 0.19 0.42 0.30 -0.09 0.19 2 6 0.35 0.56 -0.29 -0.17 0.40 0.47 0.65 -0.20 0.41 3 6 -0.06 -0.19 0.19 0.07 -0.12 -0.14 -0.09 0.06 -0.05 4 6 -0.22 -0.14 0.09 0.04 -0.11 -0.16 -0.09 0.00 -0.07 5 6 0.02 0.19 -0.06 0.11 -0.07 -0.14 -0.07 0.03 0.02 6 6 0.12 0.16 0.01 0.06 -0.05 -0.17 -0.02 0.00 -0.07 7 7 0.02 -0.05 0.09 -0.13 0.02 -0.17 -0.08 0.01 -0.14 8 7 -0.10 -0.01 0.01 0.19 -0.08 0.03 -0.15 0.07 0.00 9 7 0.12 -0.01 -0.04 0.17 -0.12 0.05 -0.21 0.17 -0.01 10 7 -0.01 0.03 -0.12 -0.15 -0.02 -0.15 -0.15 -0.06 -0.21 11 29 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1274.2810 1287.6326 2149.6260 Red. masses -- 12.2598 12.0934 12.6475 Frc consts -- 11.7291 11.8136 34.4334 IR Inten -- 4.1122 46.1665 0.0022 Raman Activ -- 33.7534 616.5890 540.6991 Depolar (P) -- 0.7479 0.3986 0.7500 Depolar (U) -- 0.8557 0.5700 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.67 -0.21 0.41 -0.31 0.23 0.63 -0.13 0.04 -0.08 2 6 -0.34 0.11 -0.20 0.21 -0.32 -0.50 0.00 0.00 0.00 3 6 0.02 -0.01 0.06 0.00 0.05 0.04 -0.01 0.01 0.00 4 6 0.06 -0.01 -0.01 -0.01 0.05 0.03 -0.01 0.00 -0.01 5 6 -0.08 0.02 -0.06 0.04 -0.03 -0.07 0.52 -0.23 0.01 6 6 -0.09 0.04 -0.04 0.03 -0.02 -0.07 0.28 -0.02 0.50 7 7 -0.11 0.00 -0.21 -0.08 0.01 -0.10 -0.20 0.01 -0.35 8 7 -0.22 0.10 0.01 0.11 -0.04 0.02 -0.37 0.16 -0.01 9 7 0.07 -0.06 0.00 -0.07 0.05 -0.02 0.01 -0.01 0.00 10 7 0.05 0.02 0.07 0.06 0.01 0.06 0.01 0.00 0.01 11 29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 2194.0633 2247.4923 2252.6044 Red. masses -- 12.6496 12.6547 12.6662 Frc consts -- 35.8777 37.6614 37.8675 IR Inten -- 12.2573 10.1275 20.6632 Raman Activ -- 397.1558 252.5855 238.0025 Depolar (P) -- 0.4321 0.7494 0.1711 Depolar (U) -- 0.6034 0.8567 0.2922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.08 -0.01 0.00 -0.01 0.00 0.01 0.01 2 6 -0.01 -0.01 0.01 -0.13 0.04 -0.08 -0.03 0.06 0.07 3 6 -0.03 0.03 -0.01 0.44 -0.34 0.04 0.47 -0.35 0.05 4 6 0.03 0.01 0.03 0.34 0.11 0.46 -0.33 -0.10 -0.44 5 6 0.53 -0.23 0.01 0.01 -0.01 0.00 0.04 -0.02 0.00 6 6 -0.28 0.02 -0.50 0.01 0.00 0.01 -0.02 0.00 -0.04 7 7 0.20 -0.01 0.35 0.00 0.00 -0.01 0.01 0.00 0.03 8 7 -0.37 0.16 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 9 7 0.03 -0.02 0.00 -0.31 0.24 -0.03 -0.33 0.25 -0.03 10 7 -0.02 -0.01 -0.03 -0.25 -0.08 -0.33 0.23 0.08 0.31 11 29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 29 and mass 62.92960 Molecular mass: 190.94190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1986.621382238.654882750.98812 X -0.51802 0.82094 0.24026 Y 0.04106 -0.25669 0.96562 Z 0.85438 0.51007 0.09926 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04360 0.03869 0.03148 Rotational constants (GHZ): 0.90845 0.80617 0.65603 Zero-point vibrational energy 118886.0 (Joules/Mol) 28.41443 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.86 100.50 130.00 156.97 168.17 (Kelvin) 179.00 230.78 337.07 372.29 499.48 616.24 639.08 677.58 725.54 766.34 825.55 860.43 881.26 956.61 1375.21 1635.16 1833.40 1852.61 3092.83 3156.76 3233.64 3240.99 Zero-point correction= 0.045281 (Hartree/Particle) Thermal correction to Energy= 0.056532 Thermal correction to Enthalpy= 0.057476 Thermal correction to Gibbs Free Energy= 0.005492 Sum of electronic and zero-point Energies= -643.514130 Sum of electronic and thermal Energies= -643.502879 Sum of electronic and thermal Enthalpies= -643.501935 Sum of electronic and thermal Free Energies= -643.553919 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 35.474 36.240 109.410 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 41.646 Rotational 0.889 2.981 30.882 Vibrational 33.697 30.278 35.505 Vibration 1 0.594 1.982 5.391 Vibration 2 0.598 1.968 4.157 Vibration 3 0.602 1.956 3.652 Vibration 4 0.606 1.942 3.285 Vibration 5 0.608 1.935 3.151 Vibration 6 0.610 1.929 3.031 Vibration 7 0.622 1.891 2.545 Vibration 8 0.654 1.788 1.846 Vibration 9 0.668 1.748 1.670 Vibration 10 0.725 1.581 1.179 Vibration 11 0.790 1.409 0.864 Vibration 12 0.804 1.374 0.814 Vibration 13 0.828 1.315 0.735 Vibration 14 0.860 1.241 0.648 Vibration 15 0.888 1.178 0.581 Vibration 16 0.930 1.088 0.497 Vibration 17 0.956 1.036 0.453 Vibration 18 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot 0.297778D-02 -2.526108 -5.816579 Total V=0 0.200352D+19 18.301793 42.141435 Vib (Bot) 0.114660D-16 -16.940587 -39.007143 Vib (Bot) 1 0.552835D+01 0.742595 1.709889 Vib (Bot) 2 0.295258D+01 0.470202 1.082679 Vib (Bot) 3 0.227540D+01 0.357057 0.822154 Vib (Bot) 4 0.187768D+01 0.273622 0.630038 Vib (Bot) 5 0.174964D+01 0.242949 0.559410 Vib (Bot) 6 0.164092D+01 0.215087 0.495255 Vib (Bot) 7 0.126025D+01 0.100456 0.231309 Vib (Bot) 8 0.839125D+00 -0.076173 -0.175395 Vib (Bot) 9 0.751093D+00 -0.124306 -0.286225 Vib (Bot) 10 0.532437D+00 -0.273732 -0.630291 Vib (Bot) 11 0.407341D+00 -0.390041 -0.898103 Vib (Bot) 12 0.387887D+00 -0.411295 -0.947041 Vib (Bot) 13 0.357878D+00 -0.446265 -1.027564 Vib (Bot) 14 0.324678D+00 -0.488547 -1.124922 Vib (Bot) 15 0.299526D+00 -0.523566 -1.205554 Vib (Bot) 16 0.267222D+00 -0.573128 -1.319676 Vib (Bot) 17 0.250190D+00 -0.601730 -1.385534 Vib (Bot) 18 0.240642D+00 -0.618629 -1.424445 Vib (V=0) 0.771461D+04 3.887314 8.950871 Vib (V=0) 1 0.605091D+01 0.781821 1.800209 Vib (V=0) 2 0.349462D+01 0.543399 1.251223 Vib (V=0) 3 0.282968D+01 0.451738 1.040165 Vib (V=0) 4 0.244311D+01 0.387944 0.893273 Vib (V=0) 5 0.231968D+01 0.365428 0.841430 Vib (V=0) 6 0.221540D+01 0.345453 0.795434 Vib (V=0) 7 0.185581D+01 0.268534 0.618322 Vib (V=0) 8 0.147680D+01 0.169321 0.389875 Vib (V=0) 9 0.140230D+01 0.146840 0.338112 Vib (V=0) 10 0.123040D+01 0.090047 0.207342 Vib (V=0) 11 0.114492D+01 0.058777 0.135338 Vib (V=0) 12 0.113282D+01 0.054159 0.124707 Vib (V=0) 13 0.111488D+01 0.047228 0.108746 Vib (V=0) 14 0.109617D+01 0.039877 0.091820 Vib (V=0) 15 0.108285D+01 0.034569 0.079598 Vib (V=0) 16 0.106693D+01 0.028135 0.064784 Vib (V=0) 17 0.105910D+01 0.024938 0.057421 Vib (V=0) 18 0.105490D+01 0.023209 0.053441 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.103707D+09 8.015807 18.457078 Rotational 0.125211D+07 6.097642 14.040339 C6N4Cu1_2 IR Spectrum 22 2 2 11 1 22 1 1 22 1 9 6 655 5 5 444 3 22 1111 54 9 5 87 3 5 6 197 3 0 742 4 53 62109 73 37 4 0 84 6 6 5 384 3 4 148 7 94 04790 07 XX X XX X X X XXX X X XXX XX XXXXX XX XX X XX X X X X XXX X XX X X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X C6N4Cu1_2 Raman Spectrum 22 2 2 11 1 22 1 1 22 1 9 6 655 5 5 444 3 22 1111 54 9 5 87 3 5 6 197 3 0 742 4 53 62109 73 37 4 0 84 6 6 5 384 3 4 148 7 94 04790 07 XX X X XX X X X XXX X X XXX X XX XXXXX XX XX X X X X X X XX X X X X X XX X X X X X XX X X X X X XX X X X X X XX X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011770 0.000008439 -0.000045341 2 6 0.000008320 0.000015940 -0.000018779 3 6 0.000046492 -0.000099900 0.000035499 4 6 -0.000024789 -0.000028158 -0.000026135 5 6 0.000089905 0.000086512 0.000134418 6 6 0.000016099 -0.000022501 0.000059481 7 7 -0.000066210 0.000014493 -0.000069593 8 7 -0.000040418 -0.000030275 -0.000065940 9 7 -0.000060755 0.000079925 -0.000054976 10 7 0.000038797 0.000007390 0.000033377 11 29 0.000004328 -0.000031865 0.000017989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134418 RMS 0.000052177 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.523408D+00 2 -0.167786D+00 0.179326D+00 3 0.603779D-01 0.515747D-01 0.544053D+00 4 -0.930304D-01 0.247851D-01 0.377815D-01 0.445240D+00 5 0.480509D-01 -0.560805D-01 -0.662727D-01 -0.142176D+00 0.265133D+00 6 0.490718D-01 -0.290276D-01 -0.169409D+00 0.845197D-01 0.917314D-01 7 -0.228029D-01 0.219225D-01 0.885977D-02 -0.198961D+00 0.102101D+00 8 0.911489D-02 -0.115777D-01 0.193140D-02 0.136720D+00 -0.130738D+00 9 0.257484D-01 -0.177167D-01 0.292516D-02 -0.255465D-01 0.439990D-02 10 0.854293D-02 -0.312311D-02 0.704529D-02 -0.139832D+00 -0.511182D-02 11 -0.925378D-02 -0.120913D-02 -0.297262D-02 -0.174266D-01 -0.563303D-01 12 -0.190624D-01 -0.136883D-01 -0.388858D-01 -0.970257D-01 -0.297530D-01 13 -0.254014D+00 0.877695D-01 0.594606D-02 -0.297793D-01 0.101888D-01 14 0.864669D-01 -0.841988D-01 -0.853256D-02 0.178720D-01 -0.241016D-02 15 -0.265333D-02 -0.289738D-02 -0.764803D-01 0.259827D-01 -0.125740D-01 16 -0.117762D+00 0.130869D-01 -0.934967D-01 0.143895D-01 0.391299D-03 17 0.161273D-01 -0.521868D-01 0.507557D-02 -0.524850D-02 0.362959D-02 18 -0.841127D-01 0.220913D-02 -0.244874D+00 -0.927877D-02 0.914020D-03 19 -0.123108D-02 0.139158D-03 -0.285164D-01 -0.465502D-02 0.121755D-02 20 -0.431079D-03 0.144035D-01 0.381062D-02 0.187093D-02 0.359948D-03 21 -0.321565D-01 0.414781D-02 -0.306270D-01 -0.416633D-02 0.178648D-03 22 -0.393967D-01 0.232556D-01 -0.523442D-02 0.740004D-02 -0.943179D-03 23 0.228576D-01 0.366111D-02 0.376065D-02 -0.307905D-02 0.141266D-02 24 -0.199259D-02 0.182765D-02 0.183898D-01 -0.178513D-02 0.470851D-03 25 0.346523D-02 -0.385609D-02 -0.494452D-02 0.356163D-02 0.153489D-01 26 -0.549196D-03 0.341896D-02 0.268336D-02 0.836663D-02 0.152806D-02 27 -0.225762D-02 0.628746D-03 -0.218712D-02 -0.193475D-02 0.364427D-02 28 -0.317027D-02 0.335284D-02 0.234068D-02 0.548402D-02 -0.825918D-02 29 0.720838D-03 0.145052D-02 -0.170287D-04 -0.477571D-02 0.125714D-01 30 0.734287D-05 0.318541D-02 0.644123D-02 -0.126571D-01 -0.753990D-02 31 -0.400948D-02 0.453312D-03 0.984085D-02 -0.981812D-02 -0.208082D-01 32 -0.531867D-02 0.299262D-02 0.895860D-02 -0.169095D-01 -0.390756D-01 33 0.702973D-02 -0.243435D-03 -0.934588D-02 0.411056D-02 0.148006D-01 6 7 8 9 10 6 0.452043D+00 7 -0.145504D-01 0.951901D+00 8 -0.370790D-02 -0.659265D+00 0.587304D+00 9 -0.679152D-01 0.852616D-01 -0.557613D-01 0.116930D+00 10 -0.118988D+00 -0.302257D-01 -0.420486D-02 -0.239377D-01 0.571830D+00 11 -0.574756D-01 0.170270D-01 -0.549476D-04 0.194119D-01 0.136559D+00 12 -0.201277D+00 -0.154428D-01 0.347318D-02 -0.757408D-02 0.628500D+00 13 0.161232D-01 0.285962D-02 0.207451D-02 0.496397D-03 0.239184D-03 14 -0.709957D-02 0.125329D-02 0.625577D-03 -0.217280D-02 0.667535D-03 15 0.454067D-02 0.211482D-02 -0.105635D-02 -0.455710D-02 0.150467D-02 16 -0.467572D-03 -0.807702D-03 -0.951300D-04 0.158321D-02 -0.139703D-02 17 -0.800967D-02 -0.128674D-02 0.445533D-03 -0.491399D-03 0.192961D-02 18 -0.455839D-01 -0.334276D-02 0.524475D-03 0.830426D-03 0.214315D-02 19 0.518122D-02 0.265818D-03 0.125154D-03 0.264776D-05 0.544330D-03 20 -0.476548D-03 0.156359D-03 -0.317858D-03 -0.245221D-03 -0.188738D-03 21 0.111490D-01 0.114523D-02 -0.319180D-03 -0.785302D-03 0.150212D-03 22 -0.103949D-01 -0.184918D-02 -0.486169D-03 0.960390D-03 -0.850922D-04 23 0.360462D-02 0.386112D-03 0.425820D-03 -0.668745D-04 0.264492D-04 24 -0.199066D-02 -0.382193D-03 0.145062D-04 0.685448D-03 0.948090D-04 25 -0.202867D-02 -0.706697D+00 0.516422D+00 -0.651929D-01 0.314367D-02 26 0.345614D-02 0.518693D+00 -0.435097D+00 0.515262D-01 0.903610D-03 27 0.165653D-01 -0.665555D-01 0.522686D-01 -0.399075D-01 0.147123D-02 28 -0.107761D-01 0.395940D-02 0.119382D-03 0.757406D-03 -0.408006D+00 29 -0.171764D-02 -0.338077D-03 0.441299D-03 -0.256420D-02 -0.121024D+00 30 0.356978D-02 0.256322D-02 -0.162945D-02 0.203353D-03 -0.497982D+00 31 0.230940D-02 0.235751D-02 -0.524387D-03 -0.132927D-03 -0.475442D-02 32 0.872243D-02 -0.648911D-03 -0.114571D-01 0.368059D-02 -0.643327D-02 33 -0.169158D-02 0.329029D-03 0.426206D-02 -0.835208D-03 -0.222537D-05 11 12 13 14 15 11 0.136910D+00 12 0.204634D+00 0.946980D+00 13 0.493391D-03 -0.290632D-02 0.117079D+01 14 -0.453753D-03 0.228788D-02 -0.477737D+00 0.280279D+00 15 -0.407054D-03 0.642573D-03 0.214605D-01 -0.134783D-02 0.115072D+00 16 0.144968D-03 0.331521D-02 -0.396156D-01 0.126130D-01 -0.328097D-01 17 0.138827D-02 -0.345363D-02 0.112452D-01 0.317121D-03 0.124883D-01 18 -0.305940D-02 -0.103964D-02 -0.362199D-01 0.144715D-01 -0.381534D-02 19 0.519989D-03 -0.128914D-02 0.100997D-01 -0.362946D-02 0.153736D-02 20 0.696798D-04 0.747068D-03 -0.505735D-03 0.148362D-02 -0.116850D-02 21 0.966077D-03 -0.137310D-02 0.151051D-01 -0.727873D-02 -0.122265D-02 22 -0.189494D-03 0.113108D-02 -0.859090D+00 0.362899D+00 -0.178375D-01 23 -0.150516D-03 -0.739825D-03 0.364299D+00 -0.194020D+00 0.762085D-02 24 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-0.424967D-03 0.776104D-04 -0.596511D-03 33 0.242236D-03 0.722539D-04 -0.171622D-02 -0.551861D-03 -0.220775D-02 31 32 33 31 0.211830D-01 32 0.274695D-01 0.568368D-01 33 -0.993143D-02 -0.190621D-01 0.132675D-01 Leave Link 716 at Wed Jul 2 10:15:45 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00089 0.00559 0.00575 0.00783 0.00828 Eigenvalues --- 0.01026 0.01357 0.03295 0.03427 0.08596 Eigenvalues --- 0.09228 0.09607 0.10307 0.12093 0.13409 Eigenvalues --- 0.15322 0.16888 0.17796 0.20809 0.42845 Eigenvalues --- 0.60620 0.75423 0.75960 2.22503 2.31838 Eigenvalues --- 2.43323 2.44672 Angle between quadratic step and forces= 76.80 degrees. Linear search not attempted -- first point. TrRot= -0.000121 0.000005 -0.000065 -0.000018 -0.000020 -0.000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.20565 -0.00001 0.00000 0.00061 0.00050 1.20616 Y1 0.11557 0.00001 0.00000 0.00065 0.00061 0.11618 Z1 -0.35686 -0.00005 0.00000 0.00085 0.00081 -0.35605 X2 -0.02365 0.00001 0.00000 -0.00017 -0.00030 -0.02395 Y2 0.96413 0.00002 0.00000 -0.00019 -0.00019 0.96394 Z2 2.01441 -0.00002 0.00000 0.00075 0.00068 2.01509 X3 -2.16453 0.00005 0.00000 0.00115 0.00109 -2.16345 Y3 2.66875 -0.00010 0.00000 0.00121 0.00129 2.67004 Z3 1.76891 0.00004 0.00000 -0.00075 -0.00086 1.76806 X4 1.62243 -0.00002 0.00000 -0.00075 -0.00090 1.62154 Y4 1.51153 -0.00003 0.00000 -0.00232 -0.00238 1.50916 Z4 4.14505 -0.00003 0.00000 0.00174 0.00171 4.14676 X5 3.66719 0.00009 0.00000 0.00211 0.00196 3.66916 Y5 -0.93859 0.00009 0.00000 0.00410 0.00397 -0.93462 Z5 -0.31592 0.00013 0.00000 0.00043 0.00044 -0.31548 X6 -0.09992 0.00002 0.00000 -0.00114 -0.00120 -0.10112 Y6 0.23701 -0.00002 0.00000 -0.00236 -0.00235 0.23466 Z6 -2.69175 0.00006 0.00000 0.00157 0.00150 -2.69025 X7 -1.21181 -0.00007 0.00000 -0.00380 -0.00382 -1.21562 Y7 0.31561 0.00001 0.00000 -0.00432 -0.00427 0.31134 Z7 -4.64105 -0.00007 0.00000 0.00292 0.00283 -4.63822 X8 5.72059 -0.00004 0.00000 0.00238 0.00220 5.72279 Y8 -1.84597 -0.00003 0.00000 0.00450 0.00429 -1.84167 Z8 -0.26320 -0.00007 0.00000 -0.00369 -0.00364 -0.26683 X9 -3.92340 -0.00006 0.00000 0.00333 0.00332 -3.92008 Y9 4.03627 0.00008 0.00000 0.00357 0.00372 4.03999 Z9 1.58987 -0.00005 0.00000 -0.00511 -0.00525 1.58462 X10 2.94411 0.00004 0.00000 -0.00062 -0.00079 2.94332 Y10 1.93935 0.00001 0.00000 -0.00455 -0.00466 1.93469 Z10 5.89611 0.00003 0.00000 0.00226 0.00225 5.89836 X11 -1.80952 0.00000 0.00000 -0.00180 -0.00207 -1.81159 Y11 -2.21776 -0.00003 0.00000 -0.00012 -0.00005 -2.21780 Z11 3.31432 0.00002 0.00000 -0.00039 -0.00049 3.31383 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 6 minutes 35.3 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 2 10:15:46 2008.